#------------------------------------------------------------------------------
#$Date: 2024-01-07 12:50:42 +0100 (Sun, 07 Jan 2024) $
#$Revision: 288944 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022935.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022935
loop_
_publ_author_name
'Motaln, Klemen'
'Lozin\<sek, Matic'
_publ_section_title
;
 Crystal structure of CaSiF6&#x00B7;2H2O(mP2) and reevaluation of the
 SiIV--F bond-valence parameter R 0
;
_journal_coeditor_code           HB8080
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1121
_journal_page_last               1126
_journal_paper_doi               10.1107/S2056989023009349
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'Ca Si F, 2H2 O'
_chemical_formula_moiety         'Ca F6 Si, 2(H2 O)'
_chemical_formula_sum            'Ca F6 H4 O2 Si'
_chemical_formula_weight         218.20
_chemical_name_systematic
;
Calcium hexafluoridosilicate dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.275(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.96605(17)
_cell_length_b                   5.13977(12)
_cell_length_c                   9.9308(3)
_cell_measurement_reflns_used    5902
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.2550
_cell_measurement_theta_min      7.7500
_cell_volume                     290.783(15)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009), DIAMOND (Brandenburg,
2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP  (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy-S, Dualflex, Eiger2 R CdTe 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8322
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.420
_diffrn_reflns_theta_min         7.777
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.290
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                598
_reflns_number_total             608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8080sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022935.cif.'
_cod_original_cell_volume        290.782(14)
_cod_database_code               2022935
_cod_database_fobs_code          2022935
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.263
_shelx_estimated_absorpt_t_max   0.818
_shelx_hkl_file
;
   0   0  -1 30.6639 139.860  17
   0   0   1 11.2004 123.499  23
   0   0   2 20236.3 1045.64  65
   0   0  -2 19546.8 1083.43  17
   0   0   2 18347.1 956.186  66
   0   0   2 20355.6 1094.88  23
   0   0  -3 281.238 341.230  63
   0   0   3 28.7428 145.233  66
   0   0  -3 306.935 425.847  17
   0   0   3-304.084 265.176  68
   0   0   3 54.2633 226.518  65
   0   0   4 164767. 7144.52  65
   0   0  -4 149323. 7304.39  63
   0   0   4 146966. 6944.63  66
   0   0  -4 150130. 7251.47  17
   0   0   4 166780. 7188.37  78
   0   0  -4 156153. 6873.40  90
   0   0  -5 68.4768 418.119  63
   0   0  -5-115.367 395.498   6
   0   0   5-44.7253 238.217  65
   0   0   5 78.2978 110.121  66
   0   0  -5-44.3907 152.842  88
   0   0   5 145.930 333.517  78
   0   0  -5 84.4763 128.562  90
   0   0   6 139958. 6504.37  78
   0   0  -6 135857. 6035.72  89
   0   0   6 132331. 6429.26  65
   0   0  -6 125909. 6380.54  60
   0   0  -6 145308. 6059.74  88
   0   0  -6 148615. 6513.17  82
   0   0   6 127647. 6035.93 132
   0   0  -6 133783. 6591.16   6
   0   0   6 131431. 6046.97   2
   0   0  -6 138924. 6728.51  63
   0   0  -6 133485. 6061.26  75
   0   0   6 128851. 6034.13 107
   0   0  -6 146184. 6070.82  90
   0   0   7 186.502 172.024   2
   0   0  -7-136.413 205.391  88
   0   0  -7-13.8847 170.028 117
   0   0   7 257.329 167.617 132
   0   0   7-52.2617 148.794 119
   0   0   7 15.5629 175.564 107
   0   0  -7-125.606 430.600  82
   0   0  -7 133.325 201.385  89
   0   0  -7-14.5503 181.988 111
   0   0  -7 99.7339 491.791  63
   0   0  -7 55.7651 274.983  60
   0   0   7-314.936 253.601  65
   0   0   7 137.966 177.819   1
   0   0  -7 70.0479 193.738  75
   0   0  -7 335.057 452.468   6
   0   0  -8 266119. 12883.0  63
   0   0  -8 283761. 11997.2  89
   0   0  -8 257917. 11969.3 111
   0   0  -8 277320. 12015.2  75
   0   0  -8 292306. 12031.3  88
   0   0  -8 266814. 11965.2 117
   0   0  -8 277523. 12008.6  73
   0   0   8 266085. 11960.5 119
   0   0   8 277052. 11997.2   1
   0   0  -8 262643. 11963.7  95
   0   0   8 221780. 12525.6  29
   0   0  -8 239747. 12647.3   6
   0   0   8 269286. 11980.4  32
   0   0  -9-185.607 382.869   6
   0   0  -9 170.549 224.088  89
   0   0  -9 68.6497 157.816  95
   0   0   9-170.748 205.091   1
   0   0  -9-37.3518 282.348  73
   0   0  -9 76.7740 212.336  75
   0   0   9 51.8354 134.551 119
   0   0   9-287.106 207.499   4
   0   0   9 600.014 571.670  31
   0   0  -9-569.088 512.336  63
   0   0  10 3059.03 304.186   1
   0   0 -10 2953.32 293.980 116
   0   0 -10 3671.87 343.021 130
   0   0  10 3598.81 329.154   4
   0   0 -10 3473.12 330.951  75
   0   0 -10 3781.54 375.004  73
   0   0  11 11.5457 134.731 102
   0   0 -11-146.316 150.065  75
   0   0 -11 114.231 163.278 130
   0   0  11-75.6682 116.381 128
   0   0 -11-55.5043 199.630  73
   0   0  11 22.2157 142.836   4
   0   1   0 11553.8 680.571  27
   0  -1   0 10416.7 608.695  61
   0  -1   0 10023.3 705.553  66
   0  -1   0 9233.22 562.232  60
   0  -1   0 9509.43 580.141  65
   0  -1   1 18927.9 973.303  65
   0   1   1 20506.8 933.591  29
   0   1  -1 16066.3 957.920  27
   0  -1   1 13751.6 804.780  60
   0  -1  -1 17724.0 836.072  67
   0  -1   1 17181.5 914.386  79
   0  -1  -1 15731.4 899.224  60
   0   1  -1 16809.3 846.745  64
   0  -1   1 17760.5 901.714  61
   0  -1  -1 18426.2 871.023  66
   0  -1  -1 14408.4 778.554  65
   0   1  -2 591735. 25952.8  76
   0  -1   2 639779. 26125.6  65
   0  -1  -2 609018. 25981.2  80
   0  -1  -2 577086. 25816.1  62
   0   1  -2 523171. 25953.0  27
   0   1   2 588790. 25954.6  27
   0  -1  -2 575508. 25806.7  66
   0  -1  -2 625619. 26012.4  84
   0  -1   2 595905. 25970.5  61
   0  -1  -2 620392. 25996.2  83
   0   1  -2 639773. 26085.4  63
   0   1  -2 618549. 26025.7   6
   0   1  -2 596588. 25899.8  64
   0  -1   3 30516.0 1616.04  65
   0   1  -3 28093.9 1667.32  63
   0   1  -3 24976.9 1373.58  64
   0  -1  -3 28521.3 1511.11  81
   0   1  -3 24421.0 1357.02  27
   0  -1   3 29618.5 1544.05  66
   0  -1  -3 29812.8 1524.82  84
   0  -1  -3 26599.5 1478.27  83
   0   1   3 24993.6 1338.02  27
   0   1   3 28925.8 1547.87  31
   0   1  -3 28779.0 1589.85   6
   0  -1  -4 12083.2 912.877  81
   0  -1  -4 11294.8 584.593  88
   0  -1   4 10798.6 571.338  87
   0   1  -4 9856.48 546.629  88
   0  -1  -4 10944.9 822.778  17
   0   1  -4 10696.7 896.651   6
   0  -1   4 11382.8 583.966  85
   0   1  -4 12332.4 971.337  63
   0  -1   4 11420.4 841.379  66
   0  -1  -4 13691.8 988.479  63
   0   1   4 10006.3 901.663  31
   0  -1  -4 10761.3 561.624  90
   0   1   4 7866.12 553.730  27
   0   1  -4 9686.68 685.302  64
   0   1  -5 37885.0 1736.71  88
   0  -1   5 37343.5 2060.27  66
   0  -1  -5 37254.1 2332.15  60
   0  -1  -5 35300.2 2190.20  17
   0  -1   5 37162.3 1721.12  97
   0  -1  -5 37504.7 2249.34  81
   0  -1  -5 39085.1 1762.20  88
   0   1  -5 35975.4 1712.73  89
   0  -1  -5 32620.0 2076.98  62
   0  -1   5 41500.2 2237.05  65
   0  -1  -5 37624.6 1747.58  90
   0   1  -5 40215.7 2273.75  63
   0  -1  -5 43410.9 2373.61  63
   0   1  -5 28696.5 1862.59  64
   0   1   5 38027.8 2343.24  31
   0  -1   5 39100.0 1751.60  87
   0   1  -5 37271.1 2160.97   6
   0   1  -6 28024.3 1759.74   6
   0   1  -6 27228.9 1247.95  88
   0   1  -6 25944.3 1819.66  63
   0  -1   6 25038.9 1245.39 132
   0  -1   6 23515.5 1229.46   2
   0  -1  -6 25393.4 1302.99  75
   0  -1  -6 27354.5 1269.23  88
   0  -1  -6 24586.9 1264.98 117
   0   1  -6 23271.6 1209.77  89
   0  -1  -6 23220.1 1721.77  17
   0   1   6 23552.6 1222.53 107
   0   1  -6 24464.9 1247.78  73
   0   1  -6 28248.9 1276.26  75
   0  -1  -6 27720.1 1267.77  89
   0  -1   6 25103.7 1244.92 107
   0  -1   6 27159.8 1776.01  65
   0  -1   6 23786.1 1210.88  97
   0  -1  -6 27492.7 2037.90  63
   0   1   6 25271.6 1282.28   3
   0   1   6 25264.0 1296.23  37
   0  -1   6 23774.0 1517.43  66
   0   1   6 29330.3 2114.95  31
   0  -1  -6 23815.4 1768.85  60
   0   1  -7 6774.31 799.525  76
   0   1  -7 7367.60 510.119  88
   0   1   7 7647.47 542.834  37
   0  -1   7 8631.96 528.378 132
   0   1   7 7608.83 478.606   1
   0  -1   7 7196.93 859.207  78
   0  -1  -7 7684.73 552.737  75
   0  -1   7 8304.16 509.132 108
   0  -1  -7 8578.85 975.813  60
   0  -1  -7 7531.79 536.706  89
   0  -1  -7 7360.44 516.727 117
   0  -1   7 7693.53 511.769 107
   0   1  -7 7708.87 529.269  73
   0   1   7 6521.66 949.488  29
   0  -1   7 6043.66 823.985  65
   0   1  -7 7175.96 987.472  63
   0  -1   7 7928.19 514.276 119
   0  -1  -7 7721.98 536.305 111
   0   1  -7 7642.85 490.442  89
   0  -1  -7 8237.21 538.704  88
   0  -1  -7 7722.85 1121.49  63
   0   1   7 6550.39 1072.92  31
   0  -1  -8 5679.97 466.974  75
   0   1   8 6064.59 881.048  29
   0  -1  -8 5131.66 885.759   6
   0  -1  -8 5783.91 485.913  89
   0  -1  -8 6563.19 490.301  88
   0  -1  -8 5372.81 951.385  63
   0   1   8 4644.57 962.781  31
   0   1  -8 7825.84 1022.79  63
   0   1  -8 6637.35 481.821 130
   0  -1  -8 6770.21 483.196 111
   0  -1  -8 4403.29 746.980  60
   0   1  -8 6340.27 448.557  89
   0  -1   8 6321.11 444.745   4
   0   1  -8 5856.17 830.940   6
   0   1  -8 6404.31 491.223  73
   0   1  -8 5973.51 481.684  75
   0  -1  -8 6744.53 482.806  95
   0  -1  -8 6092.22 444.126 117
   0   1  -8 6032.66 458.323 116
   0  -1   8 5690.48 428.827 108
   0   1  -8 6848.40 480.951  88
   0   1   8 5621.13 410.570   1
   0  -1   8 5862.15 794.223  78
   0  -1   8 5899.73 800.738  65
   0   1   8 5503.91 464.391  37
   0  -1   8 5707.32 427.145  35
   0   1   8 6659.93 472.256   4
   0  -1   8 6273.91 453.528 119
   0  -1   9 6450.88 469.049   1
   0   1  -9 6020.73 465.740  75
   0   1   9 5445.37 441.559  32
   0  -1   9 5363.72 409.537   4
   0  -1   9 4740.00 375.090 108
   0  -1  -9 5260.72 425.324  95
   0   1  -9 5990.24 483.151  73
   0  -1   9 4885.04 376.795  35
   0   1   9 5950.54 444.249   4
   0   1  -9 4812.25 875.751  63
   0  -1  -9 5931.06 431.540 111
   0   1  -9 5630.81 447.190 130
   0   1  -9 4662.48 407.444 116
   0  -1  -9 6578.15 981.385  63
   0  -1   9 5199.95 411.625 119
   0  -1  -9 5709.38 474.683  73
   0  -1  -9 5541.87 433.544  75
   0   1  10 106154. 4494.24  32
   0   1 -10 105757. 4510.82  73
   0   1  10 87332.8 4463.12 102
   0  -1 -10 98572.6 4465.94 111
   0  -1 -10 106506. 4511.22  73
   0  -1  10 109504. 4520.44   1
   0  -1 -10 88500.8 4465.04  95
   0   1 -10 102703. 4509.66  75
   0   1 -10 96487.0 4469.00 116
   0   1  10 105715. 4514.06   4
   0  -1  10 92407.2 4467.29   5
   0  -1  10 97885.7 4475.17   4
   0   1 -10 109191. 4507.97 130
   0  -1 -10 97018.8 4479.76  75
   0   1 -11 6326.80 399.745  73
   0  -1 -11 5304.99 368.160 130
   0  -1  11 6061.40 378.424   1
   0   1 -11 5429.88 371.129 130
   0   1 -11 5466.68 367.595  75
   0   1  11 5982.46 377.351   4
   0  -1  11 6502.22 389.623 102
   0  -1 -11 5680.82 389.555  73
   0   1 -11 5462.70 378.404  41
   0   2   0 19932.4 962.095  24
   0  -2   0 17560.0 1109.80  60
   0  -2   0 21692.9 1433.46  66
   0  -2   0 21052.0 1229.83  61
   0   2   0 19094.4 1297.91  27
   0   2   0 18977.0 1092.32  28
   0  -2   0 18941.6 1226.21  65
   0  -2   1 77815.0 3916.87  65
   0   2  -1 80144.2 3978.01  27
   0  -2   1 83700.8 3872.57  61
   0  -2  -1 86519.8 3926.64  61
   0  -2  -1 75832.7 3657.36  65
   0  -2  -1 79492.3 3714.52  67
   0  -2  -1 87496.8 3880.11  66
   0  -2  -1 81295.7 3868.36  80
   0  -2  -1 80964.5 3854.59  60
   0  -2   1 84208.7 4041.95  66
   0  -2   1 74923.7 3720.49  60
   0  -2   1 83496.7 3898.11  79
   0   2   2 373.908 338.517  30
   0  -2  -2 317.446 203.477  66
   0  -2   2 109.837 370.189  66
   0  -2  -2 160.297 332.844  80
   0   2   2 410.394 298.123  29
   0  -2   2 36.9146 324.147  61
   0   2   2 519.857 273.279  27
   0   2  -2 217.926 185.553  64
   0   2  -2 380.827 336.660   6
   0  -2   2 364.295 350.821  65
   0   2  -2 315.060 292.448  27
   0  -2  -2 180.394 347.109  60
   0   2   2 240.817 308.966  31
   0   2  -3 597925. 29452.5  64
   0   2   3 766142. 29846.6  29
   0  -2  -3 703502. 29851.0  60
   0  -2   3 702887. 29805.4  77
   0  -2   3 674958. 29348.4  93
   0   2  -3 660756. 29640.9  27
   0  -2   3 738877. 29878.6  65
   0   2   3 689086. 29643.0  27
   0   2  -3 707888. 29767.5   6
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   4   2  -4 78562.1 3505.80  20
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   6   2  -8 46916.4 1933.08  18
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   6  -2  -8 36674.0 1895.77  36
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   6   2  -6 3348.43 297.002  19
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   6   2  -6 3803.87 359.494  36
  -6   2   6 3610.30 329.149 126
  -6   2   6 4700.47 340.272   3
   6  -2  -6 3183.30 344.500 124
  -6   2   6 3381.25 316.732 122
  -6   2   5 9112.13 569.552 118
  -6   2   5 10060.8 616.059   3
   6  -2  -5 9119.63 569.241 103
  -6  -2   5 8884.44 578.510  96
  -6   2   5 9433.30 630.999  92
   6  -2  -5 11256.3 624.193  10
   6   2  -5 9638.14 584.861  20
   6   2  -5 11139.8 640.586  18
   6   2  -5 10848.6 668.131  38
   6   2  -5 10365.5 641.371  36
  -6   2   5 10761.3 633.473 126
  -6   2   5 10857.5 619.958 122
  -6   2   4 6298.29 469.044 118
   6  -2  -4 6807.80 467.125 103
  -6   2   4 6939.54 500.093  92
   6  -2  -4 7199.88 526.889  10
   6   2  -4 6860.53 464.640  20
   6   2  -4 7200.06 484.503  18
   6   2  -4 5842.43 491.159  36
   6  -2  -4 7091.59 537.274 124
  -6   2   4 8292.61 521.604 122
  -6   2   3 17820.6 988.011 118
  -6   2   3 16263.4 959.113  98
  -6   2   3 17126.1 991.724  92
   6  -2  -3 20233.6 1021.99  10
   6   2  -3 19221.1 954.456  49
   6   2  -3 19350.6 959.626  20
   6   2  -3 19504.7 965.481  43
  -6   2   3 16716.9 940.297  42
   6   2  -3 16834.1 927.942  18
   6   2  -3 18954.6 1041.51  38
   6  -2  -3 18226.8 974.853 124
  -6   2   2 7162.55 533.432 118
   6  -2  -2 6663.20 507.673  99
  -6   2   2 6378.03 472.461  98
   6   2  -2 7584.08 463.505  49
   6   2  -2 7394.96 470.651  20
   6   2  -2 8038.41 482.940  43
  -6   2   2 6840.83 480.852  42
   6  -2  -2 6121.53 443.559  71
   6   2  -2 6931.96 510.683  38
   6  -2  -2 5755.97 441.074 124
   6  -2  -2 5689.76 415.974 123
  -6   2   1 9463.54 654.296 118
  -6   2   1 7814.28 531.603  98
  -6   2   1 7259.67 507.075  52
  -6   2   1 8071.45 554.233  92
   6  -2  -1 9493.18 542.474  10
   6   2  -1 8230.72 513.489  49
  -6   2   1 7936.16 508.069  86
   6   2  -1 8008.81 516.117  43
  -6   2   1 8565.60 578.849  42
   6  -2  -1 8334.51 537.931  71
   6   2  -1 7721.02 522.650  38
   6  -2  -1 7560.02 517.077 123
  -6   2   0 49677.3 2168.98 118
  -6   2   0 36824.3 2070.87  24
  -6   2   0 44071.5 2106.03  98
  -6   2   0 42334.8 2107.77  52
   6   2   0 46190.8 2079.83  50
   6  -2   0 45780.3 2063.03  10
   6   2   0 49184.9 2098.13  49
  -6   2   0 40587.3 2076.49  86
   6   2   0 43222.2 2069.77  19
  -6   2   0 49638.3 2185.85  42
   6   2   0 49461.2 2118.87  39
   6  -2   0 42885.2 2125.73  71
   6  -2   0 42429.7 2077.88 123
  -6   2  -1 21957.9 1114.96  52
   6   2   1 22499.8 1105.02  50
   6   2   1 24230.8 1123.83  49
  -6   2  -1 19242.0 1086.35  86
   6   2   1 24353.5 1123.43  20
  -6   2  -1 24244.5 1155.78  42
   6   2   1 25072.5 1148.74  39
  -6   2  -1 19225.2 1088.28  72
   6  -2   1 21700.0 1124.83  71
   6  -2   1 22334.7 1097.73 123
  -6   2  -2 18227.6 992.759  52
   6   2   2 20548.9 1008.50  50
   6   2   2 22474.4 1008.27  20
  -6   2  -2 22340.4 1037.39  42
   6   2   2 22042.1 1029.78  39
  -6   2  -2 18508.4 996.497  72
   6  -2   2 20088.1 1013.42  71
   6  -2   2 22779.4 1010.55 123
  -6   2  -3 8265.71 435.593  42
   6   2   3 8545.67 426.198  39
   6  -2   3 7251.53 415.037  71
   6   3  -7 30735.7 1404.16  18
  -6   3   7 30656.8 1417.15   3
   6  -3  -7 29147.1 1403.01 124
   6  -3  -6 24753.0 1232.94  10
   6   3  -6 24482.9 1241.94  19
   6  -3  -5 12277.4 692.036  10
   6   3  -5 12951.1 692.866  19
   6   3  -5 12754.8 712.718  18
  -6   3   5 14034.6 721.928   3
  -6   3   5 13134.3 722.914 126
  -6   3   5 13187.8 710.394 122
   6  -3  -4 16139.8 896.259 103
   6  -3  -4 19831.4 986.716  10
   6   3  -4 21881.7 980.313  19
   6   3  -4 18495.6 946.438  18
  -6   3   4 20002.0 983.833 126
   6  -3  -4 18218.6 967.975 124
  -6   3   3 7622.01 486.345 118
   6  -3  -3 6464.32 419.426 103
  -6   3   3 5511.68 437.586  24
   6   3  -3 7878.60 483.541  19
  -6   3   3 6635.55 436.213  42
   6   3  -3 6155.47 408.148  18
  -6   3   3 6486.62 423.375 126
   6  -3  -3 6729.95 432.403 124
  -6   3   2 638.559 245.753 118
   6  -3  -2 636.918 250.680  99
  -6   3   2 484.037 172.634  24
  -6   3   2 622.120 220.483   3
  -6   3   2 545.362 215.787  42
  -6   3   2 793.718 238.392 122
  -6   3   1 16941.1 894.283 118
   6  -3  -1 15660.1 861.795  99
   6  -3  -1 16331.9 840.047  10
   6   3  -1 16676.4 848.563  20
   6   3  -1 17057.7 864.258  19
  -6   3   1 18084.4 919.886  42
  -6   3   1 16983.0 870.466 122
  -6   3   0 2043.55 224.987  52
   6   3   0 2091.60 216.214  20
  -6   3   0 1978.32 244.730  42
   6  -3   0 2222.60 199.248 123
  -6   3   0 2232.79 218.694 122
  -6   3  -1 12673.3 612.257 118
  -6   3  -1 12918.4 624.402  42
   6  -3   1 12261.0 591.463 123
  -7   0   7 86.7828 113.377   2
   7   0  -7 35.4594 145.234  38
   7   0  -7 181.612 176.397  36
  -7   0   7 17.8726 150.974 125
  -7   0   6 646.686 146.719   2
   7   0  -6 316.641 190.336  38
  -7   0   6 465.469 123.904 126
   7   0  -5-71.2427 141.387  43
   7   0  -5-60.5507 203.054  38
   7   0  -5 219.854 199.974  36
  -7   0   5-38.7506 131.983 126
  -7   0   4 102162. 4591.70  92
   7   0  -4 101149. 4549.44  43
   7   0  -4 91466.4 4559.63  36
   7   0  -3 235.504 185.460 103
  -7   0   3 85.8487 142.303  92
   7   0  -3 24.3640 122.809  20
   7   0  -3-22.5291 166.659  43
   7   0  -3 39.1195 178.830  38
   7   0  -2 497.187 188.672 103
   7   0  -2 324.870 145.067  20
   7   0  -2 596.527 191.980  43
   7   0  -1-9.75056 148.712  20
   7   0   0 662.773 154.311  20
   7   0   0 751.258 158.439  43
   7   1  -7 3034.00 243.955  38
   7  -1  -7 3804.55 277.658  36
  -7   1   7 3895.43 261.333   2
  -7  -1   7 3812.01 252.741 125
   7   1  -6 58498.3 2864.95  38
   7  -1  -6 60019.4 2866.70  38
   7   1  -6 61816.1 2855.97  36
   7  -1  -6 63285.8 2862.74  36
  -7   1   6 60663.2 2843.51 126
  -7   1   6 69875.6 2862.83 125
  -7   1   6 66809.0 2857.88   2
   7  -1  -5 1227.28 186.461 103
  -7   1   5 1265.85 155.208   3
   7  -1  -5 1151.72 214.936  10
   7   1  -5 1604.71 244.709  38
   7  -1  -5 1060.55 229.059  38
   7   1  -5 1375.65 218.420  36
  -7   1   5 1661.02 201.297 126
  -7   1   5 937.143 152.472 122
   7  -1  -4 190.246 168.502 103
  -7   1   4 217.466 136.908   3
   7  -1  -4 118.658 216.691  10
   7   1  -4 226.132 123.394  20
   7   1  -4 172.270 160.276  43
   7  -1  -4 152.670 133.786  43
   7   1  -4 213.340 200.962  38
   7  -1  -4-52.2078 179.512  38
  -7   1   4 38.4950 170.331 126
  -7   1   4 296.412 154.393 122
   7  -1  -3 8214.74 474.492 103
   7   1  -3 7557.70 433.283  20
   7   1  -3 7906.19 456.483  43
   7  -1  -3 7162.07 440.301  43
   7   1  -3 6735.76 462.721  38
   7  -1  -3 6713.79 446.881  38
  -7   1   3 8186.62 458.915 122
  -7   1   2 7870.76 490.228 118
   7   1  -2 8332.10 491.845  20
   7  -1  -2 8172.54 504.449  43
  -7   1   2 9457.95 530.104 122
  -7   1   1 6007.22 372.930 118
   7  -1  -1 5476.27 357.586 103
   7  -1  -1 5457.80 344.163  10
   7   1  -1 5835.09 370.279  20
   7   1  -1 5864.27 364.828  43
   7  -1  -1 5881.34 376.983  43
  -7   1   0 4173.93 281.971 118
   7   1   0 4487.38 270.100  49
   7   1   0 4788.02 296.817  20
   7  -1   0 4619.76 291.975  43
   7   2  -5 4531.70 294.680  19
   7  -2  -5 4442.98 320.946  38
  -7   2   5 5121.37 300.190   3
  -7   2   5 4788.28 297.438 122
   7  -2  -4 1861.55 194.103 103
  -7   2   4 1728.83 207.095   3
   7  -2  -4 2247.38 235.825  10
   7   2  -4 1890.14 210.462  19
   7   2  -4 1976.68 216.561  38
  -7   2   4 2211.62 221.951 122
   7  -2  -3 2650.44 251.609 103
  -7   2   3 3083.22 246.686 126
  -7   2   3 3407.91 282.658 122
  -7   2   3 3123.72 273.937   3
   7  -2  -2-7.90347 145.649 103
  -7   2   2 18.9796 150.668   3
   7  -2  -2 17.6201 134.501  10
   7   2  -2-118.063 142.481  20
   7   2  -2 124.306 128.625  19
  -7   2   2 98.0350 156.203 122
   0   0   0    0.00    0.00   0
TITL CaSiF_1 in P2/c
REM P2/c (#13 in standard setting)
CELL 1.54184   5.966049   5.139770   9.930802  90.0000 107.2753  90.0000
ZERR    2.00   0.000168   0.000117   0.000273   0.0000   0.0030   0.0000
LATT  1
SYMM -x, y,-z+1/2
SFAC H O F Si Ca
UNIT 8.00 4.00 12.00 2.00 2.00
REM  CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0
TEMP -173
SIZE 0.02 0.08 0.15
TREF
HKLF 4
END
;
_shelx_hkl_checksum              21582
_shelx_res_file
;
TITL CaSiF_1 in P2/c
    casif_1.res
    created by SHELXL-2019/2 at 11:29:25 on 21-Jul-2023
CELL 1.54184 5.966049 5.13977 9.930802 90 107.2753 90
ZERR 2 0.000168 0.000117 0.000273 0 0.003 0
LATT 1
SYMM -X,+Y,0.5-Z
SFAC Ca F H O Si
UNIT 2 12 8 4 2
EQIV $1 -X,-Y,1-Z
EQIV $2 1-X,1-Y,1-Z
EQIV $3 1-X,+Y,0.5-Z
L.S. 12
PLAN  5
SIZE 0.017 0.082 0.148
TEMP -173.16(10)
HTAB O1 F3_$1
HTAB O1 O1_$2
HTAB O1 O1_$3
CONF
HTAB
BOND $H
more -3
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\CaSiF_1.hkl">
REM </olex2.extras>
WGHT    0.051600    0.048800
FVAR      11.95454   0.50674
CA1   1    0.000000    0.582523    0.250000    10.50000    0.01758    0.00921 =
         0.01437    0.00000    0.00529    0.00000
SI1   5    0.000000    0.000000    0.500000    10.50000    0.01814    0.00905 =
         0.01398   -0.00005    0.00591    0.00000
F1    2   -0.064468    0.266876    0.397934    11.00000    0.02506    0.01237 =
         0.02006    0.00407    0.00905    0.00255
F2    2    0.204241    0.170516    0.621251    11.00000    0.01891    0.01547 =
         0.01903   -0.00371    0.00560   -0.00095
F3    2   -0.198606    0.091493    0.582387    11.00000    0.02010    0.01201 =
         0.01851   -0.00196    0.00797   -0.00026
O1    4    0.388389    0.403256    0.361446    11.00000    0.01992    0.01445 =
         0.02243    0.00062    0.00583   -0.00077
H1    3    0.378216    0.254860    0.373357    11.00000    0.03548
PART 2
H2B   3    0.468679    0.482802    0.441453   -21.00000    0.01623
PART 1
H2A   3    0.474708    0.419475    0.317691    21.00000    0.01673
HKLF 4
REM  CaSiF_1 in P2/c
REM wR2 = 0.0696, GooF = S = 1.142, Restrained GooF = 1.142 for all data
REM R1 = 0.0247 for 598 Fo > 4sig(Fo) and 0.0250 for all 608 data
REM 61 parameters refined using 0 restraints
END
WGHT      0.0516      0.0488
REM Instructions for potential hydrogen bonds
HTAB O1 F3_$1
HTAB O1 O1_$2
HTAB O1 O1_$3
REM Highest difference peak  0.321,  deepest hole -0.374,  1-sigma level  0.080
Q1    1  -0.0437  0.2367  0.4433  11.00000  0.05    0.27
Q2    1   0.0385  0.5696  0.3631  11.00000  0.05    0.26
Q3    1  -0.1685  0.5812  0.1465  11.00000  0.05    0.25
Q4    1  -0.0310  0.0131  0.3851  11.00000  0.05    0.22
Q5    1  -0.1359  0.2848  0.3540  11.00000  0.05    0.22
;
_shelx_res_checksum              50445
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca1 0.000000 0.58252(7) 0.250000 0.01360(19) Uani d 1 . .
Si Si1 0.000000 0.000000 0.500000 0.0135(2) Uani d 1 . .
F F1 -0.06447(16) 0.26688(17) 0.39793(9) 0.0187(3) Uani d 1 . .
F F2 0.20424(15) 0.17052(18) 0.62125(9) 0.0178(2) Uani d 1 . .
F F3 -0.19861(16) 0.09149(15) 0.58239(10) 0.0164(3) Uani d 1 . .
O O1 0.3884(2) 0.4033(2) 0.36145(15) 0.0190(3) Uani d 1 . .
H H1 0.378(5) 0.255(6) 0.373(3) 0.035(7) Uiso d 1 . .
H H2B 0.469(8) 0.483(9) 0.441(5) 0.016(13) Uiso d 0.49(5) A 2
H H2A 0.475(8) 0.419(7) 0.318(5) 0.017(13) Uiso d 0.51(5) A 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca1 0.0176(3) 0.0092(3) 0.0144(3) 0.000 0.00529(18) 0.000
Si1 0.0181(3) 0.0090(3) 0.0140(3) 0.0000(2) 0.0059(2) 0.0000(2)
F1 0.0251(5) 0.0124(4) 0.0201(5) 0.0025(4) 0.0091(4) 0.0041(3)
F2 0.0189(5) 0.0155(4) 0.0190(5) -0.0010(3) 0.0056(4) -0.0037(3)
F3 0.0201(5) 0.0120(5) 0.0185(5) -0.0003(3) 0.0080(4) -0.0020(3)
O1 0.0199(6) 0.0145(6) 0.0224(6) -0.0008(4) 0.0058(5) 0.0006(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0612
-1 0 0 0.0566
-2 -1 0 0.0546
-1 1 -6 0.0047
0 -1 6 0.0113
-1 1 2 0.0496
1 2 1 0.0404
2 1 0 0.0361
-1 -2 0 0.0391
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si1 Ca1 Si1 1_565 2_565 98.328(10) ?
F1 Ca1 Si1 2 2_565 86.58(2) ?
F1 Ca1 Si1 . 2_565 169.60(2) ?
F1 Ca1 Si1 2 1_565 169.60(2) ?
F1 Ca1 Si1 . 1_565 86.58(2) ?
F1 Ca1 F1 . 2 90.11(4) ?
F1 Ca1 F2 . 4_565 158.57(3) ?
F1 Ca1 F2 . 3_566 79.82(3) ?
F1 Ca1 F2 2 4_565 79.82(3) ?
F1 Ca1 F2 2 3_566 158.57(3) ?
F1 Ca1 F3 . 4_565 142.32(3) ?
F1 Ca1 F3 . 3_566 100.99(3) ?
F1 Ca1 F3 2 3_566 142.32(3) ?
F1 Ca1 F3 2 4_565 100.99(3) ?
F1 Ca1 O1 . . 76.07(4) ?
F1 Ca1 O1 2 2 76.07(4) ?
F1 Ca1 O1 2 . 72.88(4) ?
F1 Ca1 O1 . 2 72.88(4) ?
F2 Ca1 Si1 3_566 1_565 29.44(2) ?
F2 Ca1 Si1 3_566 2_565 99.95(3) ?
F2 Ca1 Si1 4_565 2_565 29.44(2) ?
F2 Ca1 Si1 4_565 1_565 99.95(3) ?
F2 Ca1 F2 4_565 3_566 115.49(5) ?
F2 Ca1 F3 4_565 3_566 77.00(3) ?
F2 Ca1 F3 3_566 3_566 58.87(3) ?
F2 Ca1 F3 3_566 4_565 77.00(3) ?
F2 Ca1 F3 4_565 4_565 58.87(3) ?
F2 Ca1 O1 3_566 2 82.87(4) ?
F2 Ca1 O1 4_565 2 121.89(4) ?
F2 Ca1 O1 4_565 . 82.87(4) ?
F2 Ca1 O1 3_566 . 121.89(4) ?
F3 Ca1 Si1 3_566 1_565 29.94(2) ?
F3 Ca1 Si1 3_566 2_565 87.56(2) ?
F3 Ca1 Si1 4_565 2_565 29.94(2) ?
F3 Ca1 Si1 4_565 1_565 87.56(2) ?
F3 Ca1 F3 3_566 4_565 91.93(4) ?
F3 Ca1 O1 3_566 . 75.09(4) ?
F3 Ca1 O1 3_566 2 141.61(4) ?
F3 Ca1 O1 4_565 . 141.61(4) ?
F3 Ca1 O1 4_565 2 75.09(4) ?
O1 Ca1 Si1 . 1_565 96.74(3) ?
O1 Ca1 Si1 . 2_565 112.20(3) ?
O1 Ca1 Si1 2 1_565 112.20(3) ?
O1 Ca1 Si1 2 2_565 96.74(3) ?
O1 Ca1 O1 2 . 135.49(6) ?
Ca1 Si1 Ca1 1_545 3_566 180.0 ?
F1 Si1 Ca1 . 3_566 82.60(3) ?
F1 Si1 Ca1 . 1_545 97.40(3) ?
F1 Si1 Ca1 3_556 3_566 97.40(3) ?
F1 Si1 Ca1 3_556 1_545 82.60(3) ?
F1 Si1 F1 3_556 . 180.0 ?
F1 Si1 F2 3_556 3_556 89.65(5) ?
F1 Si1 F2 . 3_556 90.35(5) ?
F1 Si1 F2 . . 89.65(5) ?
F1 Si1 F2 3_556 . 90.35(5) ?
F1 Si1 F3 . . 89.83(4) ?
F1 Si1 F3 . 3_556 90.17(4) ?
F1 Si1 F3 3_556 . 90.17(4) ?
F1 Si1 F3 3_556 3_556 89.83(4) ?
F2 Si1 Ca1 . 3_566 44.00(3) ?
F2 Si1 Ca1 . 1_545 136.00(3) ?
F2 Si1 Ca1 3_556 3_566 136.00(3) ?
F2 Si1 Ca1 3_556 1_545 44.00(3) ?
F2 Si1 F2 3_556 . 180.0 ?
F2 Si1 F3 . 3_556 91.63(4) ?
F2 Si1 F3 3_556 . 91.63(4) ?
F2 Si1 F3 . . 88.37(4) ?
F2 Si1 F3 3_556 3_556 88.37(4) ?
F3 Si1 Ca1 . 3_566 45.25(3) ?
F3 Si1 Ca1 3_556 3_566 134.75(3) ?
F3 Si1 Ca1 . 1_545 134.75(3) ?
F3 Si1 Ca1 3_556 1_545 45.25(3) ?
F3 Si1 F3 . 3_556 180.0 ?
Si1 F1 Ca1 . . 155.57(5) ?
Si1 F2 Ca1 . 3_566 106.56(4) ?
Si1 F3 Ca1 . 3_566 104.81(4) ?
Ca1 O1 H1 . . 110(2) ?
Ca1 O1 H2B . . 115(3) ?
Ca1 O1 H2A . . 114(3) ?
H1 O1 H2B . . 111(3) ?
H1 O1 H2A . . 107(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 Si1 2_565 3.2815(3) ?
Ca1 Si1 1_565 3.2815(3) ?
Ca1 F1 . 2.2965(9) y
Ca1 F1 2 2.2965(9) ?
Ca1 F2 4_565 2.3783(9) y
Ca1 F2 3_566 2.3783(9) ?
Ca1 F3 4_565 2.4105(9) y
Ca1 F3 3_566 2.4105(9) ?
Ca1 O1 . 2.4331(13) y
Ca1 O1 2 2.4331(13) ?
Si1 F1 3_556 1.6808(9) ?
Si1 F1 . 1.6809(9) y
Si1 F2 3_556 1.6826(9) ?
Si1 F2 . 1.6827(9) y
Si1 F3 . 1.6942(9) y
Si1 F3 3_556 1.6942(9) ?
O1 H1 . 0.78(3) ?
O1 H2B . 0.90(5) ?
O1 H2A . 0.77(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 F3 3_556 0.78(3) 2.19(3) 2.9042(14) 153(3) yes
O1 H2B O1 3_666 0.90(5) 1.98(5) 2.856(3) 167(4) yes
O1 H2A O1 2_655 0.77(5) 2.17(5) 2.902(3) 159(4) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ca1 Si1 F1 Ca1 3_566 . . . 115.56(12) ?
Ca1 Si1 F1 Ca1 1_545 . . . -64.44(12) ?
Ca1 Si1 F2 Ca1 1_545 . . 3_566 180.000000 ?
Ca1 Si1 F3 Ca1 1_545 . . 3_566 180.000000 ?
F1 Si1 F2 Ca1 3_556 . . 3_566 -100.32(4) ?
F1 Si1 F2 Ca1 . . . 3_566 79.69(4) ?
F1 Si1 F3 Ca1 . . . 3_566 -79.72(4) ?
F1 Si1 F3 Ca1 3_556 . . 3_566 100.28(4) ?
F2 Si1 F1 Ca1 3_556 . . . -108.01(13) ?
F2 Si1 F1 Ca1 . . . . 71.99(13) ?
F2 Si1 F3 Ca1 3_556 . . 3_566 -170.07(5) ?
F2 Si1 F3 Ca1 . . . 3_566 9.93(5) ?
F3 Si1 F1 Ca1 3_556 . . . -19.64(13) ?
F3 Si1 F1 Ca1 . . . . 160.36(13) ?
F3 Si1 F2 Ca1 3_556 . . 3_566 169.84(5) ?
F3 Si1 F2 Ca1 . . . 3_566 -10.16(5) ?