#------------------------------------------------------------------------------
#$Date: 2023-07-15 03:47:54 +0200 (Sat, 15 Jul 2023) $
#$Revision: 285219 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022820.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_2022820
loop_
_publ_author_name
'Eder, Felix'
'Weil, Matthias'
_publ_section_title
;
Crystal structure of K6[Zn(CO3)4]
;
_journal_coeditor_code PK2691
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989023006072
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'K6 [Zn (C O3)4]'
_chemical_formula_moiety '6(K +), C4 O12 Zn 6-'
_chemical_formula_sum 'C4 K6 O12 Zn'
_chemical_formula_weight 540.01
_chemical_name_systematic
;
Hexapotassium tetracarbonatozincate(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_audit_creation_method SHELXL-2016/6
_cell_angle_alpha 90
_cell_angle_beta 93.579(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.1850(6)
_cell_length_b 18.1117(14)
_cell_length_c 10.5206(8)
_cell_measurement_reflns_used 1545
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 29.3465
_cell_measurement_theta_min 4.5279
_cell_volume 1366.40(19)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX-3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
PLATON (Spek, 2020) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\w- and \f-scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0561
_diffrn_reflns_av_unetI/netI 0.0720
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_k_min -26
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 8980
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 33.902
_diffrn_reflns_theta_min 2.970
_exptl_absorpt_coefficient_mu 3.687
_exptl_absorpt_correction_T_max 0.7466
_exptl_absorpt_correction_T_min 0.6653
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 2.625
_exptl_crystal_description block
_exptl_crystal_F_000 1056
_exptl_crystal_size_max 0.080
_exptl_crystal_size_mid 0.040
_exptl_crystal_size_min 0.020
_refine_diff_density_max 1.017
_refine_diff_density_min -0.626
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.981
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 106
_refine_ls_number_reflns 2592
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 0.981
_refine_ls_R_factor_all 0.0838
_refine_ls_R_factor_gt 0.0402
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0241P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0612
_refine_ls_wR_factor_ref 0.0715
_reflns_number_gt 1712
_reflns_number_total 2592
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file pk2691sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2022820
_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 0.757
_shelx_estimated_absorpt_t_max 0.930
_shelx_hkl_file
;
-2 0 0 136.19 7.30
2 0 0 130.09 8.60
2 0 0 138.59 7.80
-2 0 0 134.99 8.00
4 0 0 1110.59 33.20
4 0 0 1092.59 31.20
6 0 0 1016.10 34.10
6 0 0 1075.39 37.80
-6 0 0 1034.80 34.70
-8 0 0 478.65 26.30
8 0 0 458.25 25.40
8 0 0 463.15 28.60
-8 0 0 428.46 25.80
-10 0 0 163.18 20.40
-10 0 0 169.18 22.40
1 -1 0 132.49 5.60
-1 -1 0 131.79 6.50
-1 -1 0 133.09 5.40
-1 -1 0 133.99 5.60
1 -1 0 145.89 5.50
-1 1 0 132.79 5.50
1 1 0 128.89 5.40
1 1 0 133.99 6.20
1 1 0 133.89 5.80
-1 1 0 136.79 6.00
3 -1 0 765.92 23.70
-3 -1 0 739.93 22.00
3 -1 0 763.22 22.40
-3 1 0 786.22 23.70
3 1 0 779.52 24.60
-3 1 0 765.72 22.10
3 1 0 790.32 22.60
5 -1 0 10.00 5.70
-5 -1 0 -5.40 5.20
5 -1 0 -3.30 6.00
5 1 0 -5.70 5.90
5 1 0 3.10 5.90
-7 -1 0 11.10 8.60
7 -1 0 17.40 10.80
7 -1 0 28.30 9.60
7 1 0 13.60 10.80
-7 1 0 13.10 9.20
7 1 0 12.50 9.10
-9 -1 0 104.79 16.00
-9 -1 0 125.29 18.80
-9 1 0 105.79 16.40
9 1 0 121.69 17.80
9 1 0 123.29 19.90
-9 1 0 82.39 15.60
-11 -1 0 6.00 12.90
-2 -2 0 68.59 6.20
2 -2 0 79.19 7.00
-2 -2 0 76.09 7.60
-2 -2 0 80.79 6.70
-2 2 0 82.09 7.00
2 2 0 70.09 7.70
-2 2 0 84.39 6.10
2 2 0 88.89 6.90
4 -2 0 174.68 11.60
-4 -2 0 173.48 11.90
4 -2 0 176.68 11.90
4 2 0 163.98 11.30
4 2 0 189.98 13.80
6 -2 0 45.80 9.60
6 -2 0 22.30 8.80
-6 -2 0 25.80 8.50
6 2 0 46.90 9.30
6 2 0 29.80 10.30
-8 -2 0 31.20 11.00
-8 2 0 43.50 11.10
8 2 0 44.30 13.90
-8 2 0 17.30 10.60
8 2 0 27.80 10.40
-10 -2 0 17.40 11.70
-10 -2 0 1.80 11.20
10 2 0 2.30 11.20
-10 2 0 0.50 11.20
-10 2 0 9.20 11.50
-1 -3 0 892.61 21.60
-1 -3 0 873.91 22.50
-1 -3 0 877.41 22.10
1 3 0 835.42 22.50
1 3 0 877.01 21.90
-1 3 0 875.01 18.30
1 3 0 886.91 21.70
-1 3 0 897.61 22.30
-3 -3 0 9.10 4.70
3 3 0 6.10 6.10
3 3 0 7.90 4.90
-3 3 0 8.50 4.60
-5 -3 0 14.80 6.50
5 -3 0 15.30 6.90
5 3 0 10.40 7.90
5 3 0 11.60 6.60
-7 -3 0 7.20 7.80
-7 3 0 4.00 7.60
7 3 0 0.00 8.30
7 3 0 -0.80 9.60
-9 -3 0 146.59 21.60
-9 -3 0 135.29 17.80
9 3 0 146.59 22.10
9 3 0 158.98 19.30
-9 3 0 144.79 18.20
-9 3 0 136.89 19.20
-11 -3 0 2.20 14.10
0 -4 0 84.49 6.20
0 -4 0 68.09 6.50
0 4 0 72.79 6.40
0 4 0 62.39 5.20
-2 -4 0 97.19 9.00
-2 -4 0 109.89 8.80
-2 -4 0 84.09 7.60
2 4 0 97.39 8.20
-2 4 0 103.79 7.20
2 4 0 105.59 9.60
-2 4 0 104.89 5.40
2 4 0 95.39 7.20
-4 -4 0 3.70 5.60
4 4 0 19.10 6.10
4 4 0 1.60 7.00
-6 -4 0 76.19 11.60
-6 4 0 68.39 9.60
6 4 0 104.79 15.60
6 4 0 84.29 11.70
-8 -4 0 5.00 8.20
8 4 0 6.60 9.60
8 4 0 8.30 10.70
-8 4 0 -1.90 7.30
-10 -4 0 25.90 14.20
10 4 0 23.80 15.60
-10 4 0 29.80 14.30
10 4 0 21.30 12.80
-1 -5 0 967.60 26.40
-1 -5 0 1042.00 26.90
1 -5 0 987.20 26.80
1 5 0 1038.20 26.80
1 5 0 1020.50 26.80
1 5 0 1018.10 27.30
-1 5 0 1034.80 26.90
-3 -5 0 472.55 18.20
3 5 0 470.65 18.00
-3 5 0 510.45 14.60
3 5 0 490.45 20.60
-3 5 0 478.85 16.90
-5 -5 0 5.10 6.10
5 5 0 0.30 5.70
-5 5 0 5.50 4.80
5 5 0 3.70 8.10
-7 -5 0 237.48 18.60
7 5 0 235.08 18.40
7 5 0 249.08 21.70
-7 5 0 279.27 17.20
-9 -5 0 112.19 17.50
-9 -5 0 79.49 17.10
9 5 0 121.79 22.70
9 5 0 76.59 15.00
11 5 0 -9.30 13.60
0 -6 0 502.05 17.90
0 -6 0 526.15 16.20
0 6 0 548.25 17.90
0 6 0 536.05 16.30
-2 -6 0 455.45 17.20
2 6 0 434.06 16.90
2 6 0 439.06 18.00
-2 6 0 442.66 10.00
-4 -6 0 226.08 14.80
4 6 0 230.58 15.80
-4 6 0 241.98 10.60
4 6 0 241.88 14.50
-6 -6 0 -3.50 6.50
-6 6 0 6.30 5.70
6 6 0 8.10 9.10
6 6 0 -6.90 7.10
-8 -6 0 58.29 12.70
-8 6 0 70.59 12.00
8 6 0 72.59 17.20
8 6 0 72.49 13.80
-10 -6 0 40.00 16.30
-10 6 0 37.00 23.00
10 6 0 43.70 14.40
10 6 0 67.99 20.90
-1 -7 0 443.66 16.50
1 -7 0 484.35 11.20
1 -7 0 440.96 17.50
-1 -7 0 476.35 18.20
1 7 0 462.75 17.70
1 7 0 446.16 17.40
-3 -7 0 366.56 17.10
-3 7 0 383.26 14.70
-3 7 0 378.06 10.60
3 7 0 373.46 19.00
3 7 0 417.66 17.60
-5 -7 0 788.12 28.70
5 7 0 713.33 27.60
5 7 0 751.22 32.60
-5 7 0 707.73 22.30
-7 -7 0 217.48 17.60
-7 7 0 195.68 14.30
7 7 0 235.78 20.30
7 7 0 213.68 24.00
-9 -7 0 15.50 11.20
-9 -7 0 4.80 12.40
9 7 0 2.60 12.50
9 7 0 -0.10 10.30
0 -8 0 3186.98 72.79
0 8 0 3145.59 69.99
-2 -8 0 132.99 11.90
2 8 0 121.49 11.30
2 8 0 129.49 12.20
-4 -8 0 273.17 16.50
4 8 0 268.17 18.50
-4 8 0 285.57 10.10
4 8 0 291.37 16.70
-6 -8 0 188.58 17.30
-6 8 0 179.48 11.90
6 8 0 176.68 16.90
6 8 0 218.28 22.20
-8 -8 0 235.78 22.40
8 8 0 224.18 26.10
8 8 0 204.78 20.70
-10 -8 0 98.19 21.40
10 8 0 122.39 24.40
10 8 0 102.19 18.00
1 -9 0 164.88 12.80
-1 -9 0 174.18 13.50
1 -9 0 201.28 7.00
1 9 0 215.38 13.40
1 9 0 184.28 12.70
-1 9 0 210.68 10.90
-3 -9 0 91.29 11.30
3 9 0 121.09 12.20
3 9 0 104.39 13.00
-5 -9 0 453.95 23.30
5 9 0 441.66 22.50
-5 9 0 466.35 14.90
5 9 0 458.65 25.80
-7 -9 0 201.58 19.40
7 9 0 215.88 24.70
7 9 0 201.28 19.90
-9 -9 0 7.90 11.70
-9 -9 0 20.70 12.10
9 9 0 -12.20 9.50
9 9 0 4.70 13.80
0 -10 0 83.59 10.70
0 10 0 72.79 8.70
-2 -10 0 6.50 7.40
2 10 0 -1.10 5.80
2 10 0 4.90 6.40
-4 -10 0 1477.75 44.20
4 10 0 1451.65 43.90
4 10 0 1459.85 47.40
-6 -10 0 -1.00 8.40
6 10 0 -2.40 8.00
6 10 0 1.30 10.20
-8 -10 0 22.40 12.40
8 10 0 10.30 10.50
8 10 0 3.30 12.50
-10 -10 0 78.09 23.80
10 10 0 56.99 16.70
-1 -11 0 49.00 10.10
1 -11 0 46.10 9.30
1 -11 0 56.69 4.70
-1 11 0 48.10 7.20
1 11 0 51.29 8.90
1 11 0 59.09 8.80
-3 -11 0 152.38 14.90
3 11 0 159.48 15.10
3 11 0 157.68 16.50
-5 -11 0 5.30 9.40
5 11 0 10.60 8.10
5 11 0 2.60 9.30
-7 -11 0 28.80 12.50
7 11 0 11.40 12.20
7 11 0 14.90 10.60
-9 -11 0 10.70 12.80
-9 -11 0 -5.70 11.80
9 11 0 -14.90 11.00
9 11 0 -10.30 11.50
0 -12 0 38.30 9.50
0 12 0 29.60 6.80
-2 -12 0 27.70 9.50
2 -12 0 38.30 9.50
2 12 0 22.60 8.20
2 12 0 22.20 8.30
-2 12 0 31.20 7.10
-4 -12 0 102.19 13.90
4 12 0 118.59 14.30
4 12 0 107.79 15.80
-6 -12 0 155.88 18.50
6 12 0 139.09 21.00
6 12 0 168.58 18.70
-8 -12 0 18.30 12.60
8 12 0 1.10 14.00
8 12 0 7.40 11.10
1 -13 0 74.49 5.50
-1 -13 0 54.49 10.90
1 -13 0 86.79 12.50
1 13 0 76.19 10.80
-1 13 0 81.49 9.10
1 13 0 61.19 11.00
-3 -13 0 35.40 11.00
3 13 0 29.00 9.50
3 13 0 21.00 10.20
-5 -13 0 65.99 13.90
5 13 0 77.89 16.00
5 13 0 81.99 14.00
-7 -13 0 109.19 18.20
7 13 0 70.39 17.50
7 13 0 78.69 15.10
-9 -13 0 3.80 12.40
-9 -13 0 -16.80 12.00
9 13 0 -3.40 13.30
9 13 0 2.70 12.10
0 -14 0 16.30 9.00
0 14 0 20.20 7.20
-2 -14 0 49.00 11.70
2 -14 0 38.50 10.80
2 14 0 53.69 11.30
-2 14 0 53.59 7.90
2 14 0 68.59 11.10
-4 -14 0 31.20 11.60
4 14 0 18.00 11.10
4 14 0 46.20 11.40
-6 -14 0 1.60 11.90
6 14 0 33.50 11.70
6 14 0 12.50 12.70
-8 -14 0 -2.20 11.90
8 14 0 -1.60 14.20
8 14 0 1.20 11.30
-1 -15 0 283.07 20.50
1 -15 0 335.27 21.50
1 -15 0 284.67 10.60
1 -15 0 297.07 10.90
1 15 0 243.38 19.20
-1 15 0 284.37 15.20
1 15 0 258.17 17.30
-3 -15 0 1403.26 47.10
3 15 0 1428.86 47.40
-3 15 0 1415.26 38.50
3 15 0 1390.26 46.70
-5 -15 0 592.34 32.00
5 15 0 598.54 30.50
5 15 0 503.65 31.70
-7 -15 0 29.60 14.50
7 15 0 89.89 19.80
7 15 0 46.70 13.60
-9 -15 0 71.19 19.20
9 15 0 49.40 15.70
0 -16 0 663.43 31.10
0 16 0 688.23 26.00
-2 -16 0 7.00 10.40
2 -16 0 5.90 9.30
-2 16 0 0.30 5.30
2 16 0 0.50 8.70
2 16 0 3.40 7.90
-4 -16 0 -5.60 10.40
4 16 0 1.10 9.40
4 16 0 8.70 9.70
-6 -16 0 94.99 17.90
6 16 0 119.49 22.20
6 16 0 104.99 17.20
-8 -16 0 -20.70 12.50
-8 -16 0 2.90 12.00
8 16 0 1.90 12.20
8 16 0 9.00 15.80
-1 -17 0 7.80 9.80
1 -17 0 5.30 3.10
1 -17 0 9.90 9.70
-1 17 0 7.40 6.30
1 17 0 10.30 8.10
1 17 0 5.70 7.20
-3 -17 0 5.10 12.00
3 17 0 -8.50 9.70
3 17 0 4.10 10.20
-5 -17 0 130.39 19.90
5 17 0 116.09 18.20
5 17 0 136.59 21.70
-7 -17 0 8.60 13.80
7 17 0 5.70 12.20
7 17 0 3.30 13.70
0 -18 0 166.78 19.60
0 -18 0 176.58 11.20
0 18 0 153.28 19.10
0 18 0 176.78 14.90
-2 -18 0 2.70 10.10
2 18 0 18.10 10.40
2 18 0 11.70 9.50
-2 18 0 -0.60 5.30
-4 -18 0 160.58 21.10
4 18 0 228.88 23.80
4 18 0 211.88 22.10
-6 -18 0 -15.80 11.80
6 18 0 -6.90 10.30
6 18 0 1.50 13.60
-8 -18 0 25.80 15.00
-8 -18 0 -10.40 13.60
8 18 0 1.20 16.20
8 18 0 -5.70 12.30
1 -19 0 148.39 19.20
-1 -19 0 129.19 18.30
1 19 0 110.19 17.40
-1 19 0 133.89 13.40
1 19 0 146.29 16.40
-3 -19 0 58.49 15.30
3 19 0 40.70 13.20
3 19 0 45.10 13.70
-5 -19 0 -9.20 12.00
5 19 0 13.00 11.60
5 19 0 -6.60 12.70
-7 -19 0 2.80 11.60
-7 -19 0 -0.50 14.60
7 19 0 14.30 16.20
7 19 0 21.20 13.20
0 -20 0 109.59 18.00
0 20 0 88.89 12.80
0 20 0 96.49 16.00
-2 -20 0 29.30 13.00
2 20 0 18.90 12.00
2 20 0 21.70 11.00
-4 -20 0 86.89 17.80
4 20 0 89.39 16.90
4 20 0 133.39 20.80
-6 -20 0 -3.00 10.90
-6 -20 0 -25.10 13.90
6 20 0 10.70 13.60
6 20 0 5.40 12.00
-1 -21 0 42.70 14.30
-1 -21 0 53.59 9.10
1 -21 0 51.89 14.40
1 21 0 11.70 12.10
1 21 0 49.70 11.90
-3 -21 0 99.39 18.50
3 21 0 103.59 18.30
3 21 0 72.09 16.70
-5 -21 0 0.80 11.00
-5 -21 0 15.50 15.10
5 21 0 -19.30 9.60
5 21 0 -7.90 12.40
-7 -21 0 4.00 12.70
-7 -21 0 -11.50 15.90
7 21 0 9.00 17.00
0 -22 0 80.09 17.20
0 22 0 83.89 17.90
-2 -22 0 123.39 20.00
-2 -22 0 91.29 12.60
2 22 0 112.19 17.00
2 22 0 117.69 19.00
-4 -22 0 18.40 14.20
-4 -22 0 13.20 10.10
4 22 0 22.20 14.10
4 22 0 -1.60 10.50
-6 -22 0 6.90 13.30
-6 -22 0 1.60 14.50
6 22 0 -8.50 12.30
6 22 0 4.90 15.30
-1 -23 0 13.70 13.00
1 -23 0 34.30 13.90
1 23 0 7.20 13.00
-1 23 0 18.40 15.40
-3 -23 0 240.38 20.50
-3 -23 0 203.58 24.30
3 23 0 263.37 27.40
3 23 0 166.08 21.30
-5 -23 0 19.30 12.20
-5 -23 0 32.20 16.00
5 23 0 9.80 14.60
5 23 0 28.70 15.10
0 -24 0 124.99 20.70
0 24 0 140.19 22.20
-2 -24 0 57.09 16.20
2 24 0 56.29 16.30
-4 -24 0 20.90 14.20
-4 -24 0 11.00 11.50
4 24 0 -3.40 13.70
4 24 0 12.00 13.90
-1 -25 0 74.09 18.40
-1 25 0 91.59 20.20
1 25 0 109.89 20.40
-3 -25 0 -5.00 13.10
3 25 0 -8.30 11.70
-5 -25 0 28.10 15.20
5 25 0 26.40 15.20
0 -26 0 20.90 15.30
0 26 0 27.30 16.40
-2 -26 0 29.20 15.00
2 26 0 4.60 12.90
-2 26 0 -11.60 14.90
-1 27 0 -8.10 15.90
-10 0 1 -0.10 11.40
8 0 -1 -0.70 8.40
-8 0 1 -10.90 7.50
-8 0 1 -0.70 7.90
6 0 -1 -2.90 6.20
6 0 -1 10.50 8.20
-6 0 1 -12.50 5.90
-6 0 1 2.40 5.90
4 0 -1 1.90 5.20
4 0 -1 1.50 5.70
2 0 -1 -2.00 4.00
2 0 -1 -5.30 4.50
-2 0 1 -7.90 3.90
-2 0 1 -1.60 3.10
-2 0 1 2.60 4.50
0 0 1 -0.80 0.60
0 0 1 0.60 0.80
0 0 -1 0.70 1.50
0 0 -1 0.40 0.70
-2 0 -1 2.30 3.60
-2 0 -1 5.50 3.40
2 0 1 -2.50 4.30
2 0 1 3.10 3.10
4 0 1 -3.30 4.60
4 0 1 4.80 6.00
-6 0 -1 -7.10 6.80
6 0 1 -3.40 6.40
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-4 -8 -14 -11.50 15.10
4 8 14 16.60 18.50
-4 8 -14 9.00 11.80
-3 -9 14 66.79 20.30
-3 9 14 77.59 19.70
-1 -9 14 16.90 14.70
-1 9 14 20.20 15.00
-1 9 14 -49.70 18.40
1 -9 14 13.40 14.50
1 9 14 21.20 16.80
-3 -9 -14 75.09 18.40
3 9 14 134.49 23.10
-4 10 14 29.40 16.10
-2 -10 14 4.60 14.80
-2 10 14 -3.50 13.40
0 -10 14 47.30 17.20
0 10 14 22.80 21.50
2 -10 14 19.40 12.50
2 10 14 26.40 15.50
-3 -11 14 -28.50 13.00
-3 11 14 39.80 16.00
-1 -11 14 6.30 13.30
-1 11 14 -26.10 18.40
-1 11 14 6.70 14.40
1 -11 14 29.80 15.50
1 11 14 43.10 19.10
-3 -11 -14 23.70 16.30
-4 12 14 66.99 30.80
-2 -12 14 94.49 21.30
-2 12 14 124.49 22.80
0 -12 14 -0.20 13.50
0 12 14 5.90 17.20
-3 13 14 -0.50 15.30
-1 -13 14 8.00 15.60
-2 -14 14 18.40 16.30
-2 0 15 -12.00 13.10
0 0 15 -55.39 16.60
0 0 15 2.50 13.60
-4 0 -15 26.20 15.20
-3 -1 15 29.50 17.50
-3 1 15 45.50 19.20
-1 -1 15 164.48 25.80
-1 1 15 105.19 22.40
1 -1 15 2.70 13.50
1 -1 15 7.50 14.30
1 1 15 -3.30 12.90
1 1 15 11.20 13.10
-2 -2 15 0.50 14.70
-2 2 15 16.60 15.50
0 -2 15 -58.29 14.70
0 -2 15 13.90 13.90
0 2 15 14.90 14.60
2 -2 15 27.70 15.40
2 2 15 43.30 15.90
-4 -2 -15 -23.00 12.30
-4 2 -15 12.30 14.20
-3 -3 15 -11.00 14.60
-3 3 15 -3.50 14.70
-1 -3 15 14.90 14.40
-1 3 15 1.60 13.70
1 -3 15 27.90 15.80
1 3 15 14.90 16.30
1 3 15 6.20 14.30
3 3 15 9.10 12.80
-2 -4 15 178.98 27.20
-2 4 15 203.78 28.60
0 -4 15 208.48 27.40
0 4 15 255.97 31.40
0 4 15 288.47 35.30
2 -4 15 -0.70 13.60
2 4 15 61.19 17.40
-3 -5 15 -7.30 15.40
-3 5 15 16.10 15.90
-1 -5 15 10.80 15.10
-1 5 15 -2.50 13.50
1 -5 15 37.40 16.30
1 5 15 55.39 20.30
3 5 15 37.40 14.60
-2 -6 15 -1.00 14.60
-2 6 15 -3.80 13.70
0 -6 15 0.90 13.00
0 6 15 -33.00 18.50
0 6 15 -6.60 13.50
2 -6 15 32.50 15.90
2 6 15 29.40 16.90
-1 -7 15 4.40 15.20
-1 7 15 7.00 14.30
1 -7 15 27.30 14.50
1 7 15 22.10 17.90
-2 -8 15 -12.30 13.80
-2 8 15 17.80 19.30
0 -8 15 22.70 15.40
0 8 15 4.30 18.50
0 8 15 20.10 18.90
2 -8 15 36.30 15.60
-1 -9 15 42.50 18.70
1 -9 15 30.10 14.50
0 -10 15 -6.20 14.40
-1 -11 15 -34.60 14.80
1 -11 15 199.48 25.40
0 0 16 -41.10 17.40
0 2 16 -5.70 19.90
1 3 16 6.50 15.40
0 4 16 -34.20 19.00
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 5445
_shelx_res_file
;
TITL HT18d_0m_a.res in C2/c
HT18d_0m_a.res
created by SHELXL-2016/6 at 14:57:05 on 01-Dec-2021
REM Old TITL HT18d_0m in C2/c
REM SHELXT solution in C2/c
REM R1 0.062, Rweak 0.003, Alpha 0.018, Orientation as input
REM Formula found by SHELXT: C4 K6 O12 Zn
CELL 0.71073 7.1850 18.1117 10.5206 90.000 93.579 90.000
ZERR 4.000 0.0006 0.0014 0.0008 0.000 0.002 0.000
LATT 7
SYMM -X, Y, 1/2-Z
SFAC C K O ZN
UNIT 16 24 48 4
TEMP 23.000
SIZE 0.02 0.04 0.08
L.S. 10
LIST 6
acta
FMAP 2
PLAN 20
WGHT 0.024100
FVAR 0.22168
ZN1 4 0.000000 0.334263 0.250000 10.50000 0.01481 0.01416 =
0.01439 0.00000 -0.00042 0.00000
K1 2 0.342202 0.406041 0.074515 11.00000 0.02222 0.02042 =
0.02332 -0.00402 0.00104 -0.00158
K2 2 0.384850 0.205423 0.402239 11.00000 0.02102 0.02655 =
0.01677 -0.00304 -0.00132 0.00323
K3 2 0.000000 0.069674 0.250000 10.50000 0.01620 0.01595 =
0.01878 0.00000 0.00142 0.00000
K4 2 0.000000 0.540361 0.250000 10.50000 0.01773 0.01820 =
0.03390 0.00000 -0.00383 0.00000
O1 3 0.215985 0.276577 0.195784 11.00000 0.01731 0.01300 =
0.02502 -0.00199 0.00259 -0.00076
O2 3 0.005210 0.204486 0.089283 11.00000 0.01629 0.02627 =
0.02167 0.00072 -0.00350 0.00176
O3 3 0.280216 0.158369 0.159067 11.00000 0.01465 0.01612 =
0.01999 -0.00062 0.00117 0.00344
O4 3 0.053845 0.393102 0.403745 11.00000 0.01885 0.02591 =
0.01693 -0.00495 0.00050 -0.00876
O5 3 0.253253 0.052838 0.452935 11.00000 0.03169 0.02457 =
0.02135 -0.00342 -0.01003 -0.00235
O6 3 0.300592 0.454335 0.340533 11.00000 0.01931 0.03315 =
0.02896 0.01379 0.00177 -0.00504
C1 1 0.165630 0.212181 0.146176 11.00000 0.01515 0.01913 =
0.00969 0.00479 0.00219 0.00120
C2 1 0.204809 0.432260 0.431005 11.00000 0.01847 0.01275 =
0.01485 0.00256 -0.00281 0.00294
HKLF 4
REM HT18d_0m_a.res in C2/c
REM R1 = 0.0402 for 1712 Fo > 4sig(Fo) and 0.0838 for all 2592 data
REM 106 parameters refined using 0 restraints
END
WGHT 0.0241 0.0000
REM Highest difference peak 1.017, deepest hole -0.626, 1-sigma level 0.148
Q1 1 0.4736 0.2020 0.4420 11.00000 0.05 1.02
Q2 1 0.1983 0.4370 0.3538 11.00000 0.05 0.59
Q3 1 0.3758 0.4631 0.4027 11.00000 0.05 0.57
Q4 1 0.3294 0.0951 0.2207 11.00000 0.05 0.56
Q5 1 0.3635 0.2520 0.4170 11.00000 0.05 0.55
Q6 1 0.5254 0.3437 0.0600 11.00000 0.05 0.54
Q7 1 0.2777 0.2728 0.1723 11.00000 0.05 0.53
Q8 1 0.1607 0.0618 0.4627 11.00000 0.05 0.52
Q9 1 0.0736 0.3397 0.3005 11.00000 0.05 0.51
Q10 1 0.5000 0.3626 0.2500 10.50000 0.05 0.51
Q11 1 0.2515 -0.0044 0.3935 11.00000 0.05 0.50
Q12 1 0.4192 0.3929 0.1156 11.00000 0.05 0.49
Q13 1 0.3441 0.0692 0.4087 11.00000 0.05 0.49
Q14 1 0.0943 0.3607 0.3801 11.00000 0.05 0.49
Q15 1 0.2730 0.3921 0.0111 11.00000 0.05 0.49
Q16 1 -0.1363 0.5475 0.2163 11.00000 0.05 0.48
Q17 1 0.2459 0.0921 0.2809 11.00000 0.05 0.47
Q18 1 -0.1737 0.2218 0.0598 11.00000 0.05 0.47
Q19 1 0.2574 0.4643 0.3886 11.00000 0.05 0.47
Q20 1 0.0774 0.0087 0.1956 11.00000 0.05 0.47
;
_shelx_res_checksum 35311
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Zn Zn1 0.000000 0.33426(2) 0.250000 0.01451(11) Uani d 1 . .
K K1 0.34220(9) 0.40604(3) 0.07452(6) 0.02200(14) Uani d 1 . .
K K2 0.38485(8) 0.20542(3) 0.40224(6) 0.02155(14) Uani d 1 . .
K K3 0.000000 0.06967(4) 0.250000 0.01697(17) Uani d 1 . .
K K4 0.000000 0.54036(5) 0.250000 0.0235(2) Uani d 1 . .
O O1 0.2160(3) 0.27658(10) 0.19578(18) 0.0184(4) Uani d 1 . .
O O2 0.0052(3) 0.20449(10) 0.08928(18) 0.0216(4) Uani d 1 . .
O O3 0.2802(2) 0.15837(9) 0.15907(16) 0.0169(4) Uani d 1 . .
O O4 0.0538(3) 0.39310(10) 0.40374(17) 0.0206(4) Uani d 1 . .
O O5 0.2533(3) 0.05284(11) 0.45294(18) 0.0264(5) Uani d 1 . .
O O6 0.3006(3) 0.45433(11) 0.34053(19) 0.0271(5) Uani d 1 . .
C C1 0.1656(4) 0.21218(14) 0.1462(2) 0.0146(5) Uani d 1 . .
C C2 0.2048(4) 0.43226(13) 0.4310(2) 0.0155(5) Uani d 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
Zn1 0.0148(2) 0.0142(2) 0.0144(2) 0.000 -0.00042(17) 0.000
K1 0.0222(3) 0.0204(3) 0.0233(3) -0.0016(2) 0.0010(3) -0.0040(2)
K2 0.0210(3) 0.0265(3) 0.0168(3) 0.0032(3) -0.0013(2) -0.0030(2)
K3 0.0162(4) 0.0160(4) 0.0188(4) 0.000 0.0014(3) 0.000
K4 0.0177(4) 0.0182(4) 0.0339(5) 0.000 -0.0038(4) 0.000
O1 0.0173(10) 0.0130(8) 0.0250(10) -0.0008(8) 0.0026(8) -0.0020(8)
O2 0.0163(9) 0.0263(11) 0.0217(10) 0.0018(8) -0.0035(8) 0.0007(8)
O3 0.0146(9) 0.0161(9) 0.0200(10) 0.0034(7) 0.0012(8) -0.0006(7)
O4 0.0189(10) 0.0259(10) 0.0169(10) -0.0088(8) 0.0005(8) -0.0049(8)
O5 0.0317(12) 0.0246(10) 0.0213(10) -0.0024(9) -0.0100(9) -0.0034(9)
O6 0.0193(10) 0.0332(12) 0.0290(12) -0.0050(9) 0.0018(9) 0.0138(9)
C1 0.0152(12) 0.0191(13) 0.0097(12) 0.0012(10) 0.0022(10) 0.0048(10)
C2 0.0185(13) 0.0128(12) 0.0149(13) 0.0029(10) -0.0028(11) 0.0026(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Zn1 O4 . 2 113.95(11) y
O4 Zn1 O1 . 2 99.62(8) y
O4 Zn1 O1 2 2 114.01(8) ?
O4 Zn1 O1 . . 114.01(8) y
O4 Zn1 O1 2 . 99.62(8) ?
O1 Zn1 O1 2 . 116.44(10) y
O5 K1 O6 4 2_655 87.09(6) ?
O5 K1 O3 4 7 104.27(6) ?
O6 K1 O3 2_655 7 129.66(6) ?
O5 K1 O1 4 . 139.27(6) ?
O6 K1 O1 2_655 . 115.16(6) ?
O3 K1 O1 7 . 87.64(5) ?
O5 K1 O4 4 2 81.15(6) ?
O6 K1 O4 2_655 2 152.83(6) ?
O3 K1 O4 7 2 77.22(5) ?
O1 K1 O4 . 2 63.44(5) ?
O5 K1 O2 4 7 134.76(6) ?
O6 K1 O2 2_655 7 91.85(6) ?
O3 K1 O2 7 7 45.86(5) ?
O1 K1 O2 . 7 80.82(5) ?
O4 K1 O2 2 7 113.78(6) ?
O5 K1 O6 4 . 77.01(6) ?
O6 K1 O6 2_655 . 75.60(6) ?
O3 K1 O6 7 . 154.55(6) ?
O1 K1 O6 . . 76.47(5) ?
O4 K1 O6 2 . 77.91(6) ?
O2 K1 O6 7 . 145.94(6) ?
O5 K1 O5 4 8 88.01(6) ?
O6 K1 O5 2_655 8 41.12(5) ?
O3 K1 O5 7 8 89.64(5) ?
O1 K1 O5 . 8 131.53(5) ?
O4 K1 O5 2 8 160.24(5) ?
O2 K1 O5 7 8 63.57(5) ?
O6 K1 O5 . 8 115.78(5) ?
C1 K1 O5 7 8 81.18(6) ?
C2 K1 O5 2_655 8 21.89(5) ?
O2 K2 O3 8_556 2_655 96.79(6) ?
O2 K2 O4 8_556 7_556 79.50(6) ?
O3 K2 O4 2_655 7_556 82.30(6) ?
O2 K2 O1 8_556 . 113.90(6) ?
O3 K2 O1 2_655 . 108.64(6) ?
O4 K2 O1 7_556 . 160.62(6) ?
O2 K2 O3 8_556 . 159.06(6) ?
O3 K2 O3 2_655 . 82.81(6) ?
O4 K2 O3 7_556 . 120.97(6) ?
O1 K2 O3 . . 47.83(5) ?
O2 K2 O2 8_556 2 105.02(5) ?
O3 K2 O2 2_655 2 157.18(6) ?
O4 K2 O2 7_556 2 95.00(6) ?
O1 K2 O2 . 2 68.60(5) ?
O3 K2 O2 . 2 79.21(6) ?
O2 K2 O5 8_556 . 121.93(6) ?
O3 K2 O5 2_655 . 92.76(6) ?
O4 K2 O5 7_556 . 45.34(5) ?
O1 K2 O5 . . 116.61(6) ?
O3 K2 O5 . . 78.94(5) ?
O2 K2 O5 2 . 70.15(6) ?
O2 K2 O1 8_556 2_655 75.38(5) ?
O3 K2 O1 2_655 2_655 41.38(5) ?
O4 K2 O1 7_556 2_655 112.29(5) ?
O1 K2 O1 . 2_655 85.45(6) ?
O3 K2 O1 . 2_655 91.28(5) ?
O2 K2 O1 2 2_655 152.02(5) ?
O5 K2 O1 . 2_655 134.13(5) ?
C1 K2 O1 . 2_655 96.75(6) ?
C2 K2 O1 7_556 2_655 133.18(6) ?
C1 K2 O1 2_655 2_655 22.80(5) ?
K2 K2 O1 7_556 2_655 122.93(4) ?
O5 K3 O5 2 . 167.20(9) ?
O5 K3 O6 2 3_445 81.34(6) ?
O5 K3 O6 . 3_445 88.88(6) ?
O5 K3 O6 2 4_545 88.88(6) ?
O5 K3 O6 . 4_545 81.33(6) ?
O6 K3 O6 3_445 4_545 80.53(9) ?
O5 K3 O3 2 . 104.81(6) ?
O5 K3 O3 . . 82.69(6) ?
O6 K3 O3 3_445 . 164.34(6) ?
O6 K3 O3 4_545 . 85.15(6) ?
O5 K3 O3 2 2 82.69(6) ?
O5 K3 O3 . 2 104.81(6) ?
O6 K3 O3 3_445 2 85.16(6) ?
O6 K3 O3 4_545 2 164.34(6) ?
O3 K3 O3 . 2 109.72(7) ?
O5 K3 O2 2 2 120.30(6) ?
O5 K3 O2 . 2 71.26(6) ?
O6 K3 O2 3_445 2 113.80(6) ?
O6 K3 O2 4_545 2 148.26(5) ?
O3 K3 O2 . 2 75.94(5) ?
O3 K3 O2 2 2 45.33(5) ?
O5 K3 O2 2 . 71.26(6) ?
O5 K3 O2 . . 120.30(6) ?
O6 K3 O2 3_445 . 148.26(5) ?
O6 K3 O2 4_545 . 113.80(6) ?
O3 K3 O2 . . 45.34(5) ?
O3 K3 O2 2 . 75.94(5) ?
O2 K3 O2 2 . 69.49(8) ?
O6 K4 O6 2 . 111.90(9) ?
O6 K4 O3 2 4 163.07(6) ?
O6 K4 O3 . 4 84.32(6) ?
O6 K4 O3 2 3_455 84.32(6) ?
O6 K4 O3 . 3_455 163.07(6) ?
O3 K4 O3 4 3_455 80.03(8) ?
O6 K4 O5 2 3_455 78.24(6) ?
O6 K4 O5 . 3_455 106.98(6) ?
O3 K4 O5 4 3_455 92.71(5) ?
O3 K4 O5 3_455 3_455 80.33(5) ?
O6 K4 O5 2 4 106.98(6) ?
O6 K4 O5 . 4 78.24(6) ?
O3 K4 O5 4 4 80.33(5) ?
O3 K4 O5 3_455 4 92.71(5) ?
O5 K4 O5 3_455 4 170.96(8) ?
O6 K4 O4 2 2 43.77(5) ?
O6 K4 O4 . 2 76.59(6) ?
O3 K4 O4 4 2 151.47(5) ?
O3 K4 O4 3_455 2 115.23(5) ?
O5 K4 O4 3_455 2 112.93(6) ?
O5 K4 O4 4 2 75.21(5) ?
C2 K4 O4 . 2 79.32(6) ?
C2 K4 O4 2 2 24.49(6) ?
O6 K4 O4 2 . 76.59(6) ?
O6 K4 O4 . . 43.77(5) ?
O3 K4 O4 4 . 115.23(5) ?
O3 K4 O4 3_455 . 151.47(5) ?
O5 K4 O4 3_455 . 75.21(5) ?
O5 K4 O4 4 . 112.93(6) ?
C2 K4 O4 . . 24.49(6) ?
C2 K4 O4 2 . 79.32(6) ?
O4 K4 O4 2 . 63.16(7) ?
C1 O1 Zn1 . . 112.29(16) ?
C1 O1 K2 . . 89.70(14) ?
Zn1 O1 K2 . . 109.58(8) ?
C1 O1 K1 . . 129.69(16) ?
Zn1 O1 K1 . . 88.39(6) ?
K2 O1 K1 . . 127.22(7) ?
C1 O1 K2 . 2_655 76.00(13) ?
Zn1 O1 K2 . 2_655 170.74(8) ?
K2 O1 K2 . 2_655 73.70(5) ?
K1 O1 K2 . 2_655 82.91(5) ?
C1 O2 K2 . 8_455 121.60(16) ?
C1 O2 K2 . 2 149.34(17) ?
K2 O2 K2 8_455 2 74.98(5) ?
C1 O2 K1 . 7 89.44(15) ?
K2 O2 K1 8_455 7 95.82(6) ?
K2 O2 K1 2 7 115.96(7) ?
C1 O2 K3 . . 82.28(14) ?
K2 O2 K3 8_455 . 155.54(8) ?
K2 O2 K3 2 . 86.49(5) ?
K1 O2 K3 7 . 77.86(5) ?
C1 O3 K2 . 2_655 108.39(15) ?
C1 O3 K2 . . 89.96(14) ?
K2 O3 K2 2_655 . 85.86(5) ?
C1 O3 K4 . 3_545 165.41(16) ?
K2 O3 K4 2_655 3_545 80.09(5) ?
K2 O3 K4 . 3_545 78.63(5) ?
C1 O3 K3 . . 90.09(15) ?
K2 O3 K3 2_655 . 161.25(7) ?
K2 O3 K3 . . 91.18(5) ?
K4 O3 K3 3_545 . 81.17(5) ?
C1 O3 K1 . 7 93.41(14) ?
K2 O3 K1 2_655 7 99.14(6) ?
K2 O3 K1 . 7 172.75(7) ?
K4 O3 K1 3_545 7 96.97(5) ?
K3 O3 K1 . 7 82.40(5) ?
C2 O4 Zn1 . . 126.39(17) ?
C2 O4 K2 . 7_556 95.59(14) ?
Zn1 O4 K2 . 7_556 106.08(8) ?
C2 O4 K1 . 2 138.26(16) ?
Zn1 O4 K1 . 2 87.97(7) ?
K2 O4 K1 7_556 2 96.21(6) ?
C2 O4 K4 . . 74.12(13) ?
Zn1 O4 K4 . . 91.45(7) ?
K2 O4 K4 7_556 . 162.44(7) ?
K1 O4 K4 2 . 83.15(5) ?
C2 O5 K3 7_556 . 146.56(17) ?
C2 O5 K1 7_556 4_545 110.41(16) ?
K3 O5 K1 . 4_545 82.91(6) ?
C2 O5 K4 7_556 3_545 127.79(17) ?
K3 O5 K4 . 3_545 80.78(5) ?
K1 O5 K4 4_545 3_545 90.42(6) ?
C2 O5 K2 7_556 . 85.18(15) ?
K3 O5 K2 . . 87.70(6) ?
K1 O5 K2 4_545 . 162.84(8) ?
K4 O5 K2 3_545 . 73.86(5) ?
C2 O5 K1 7_556 8_456 75.47(15) ?
K3 O5 K1 . 8_456 73.49(5) ?
K1 O5 K1 4_545 8_456 91.99(6) ?
K4 O5 K1 3_545 8_456 153.64(7) ?
K2 O5 K1 . 8_456 99.10(6) ?
C2 O6 K3 . 3 144.96(18) ?
C2 O6 K4 . . 89.28(15) ?
K3 O6 K4 3 . 82.27(5) ?
C2 O6 K1 . 2_655 100.98(15) ?
K3 O6 K1 3 2_655 81.98(5) ?
K4 O6 K1 . 2_655 163.55(8) ?
C2 O6 K1 . . 134.75(17) ?
K3 O6 K1 3 . 79.10(5) ?
K4 O6 K1 . . 87.93(6) ?
K1 O6 K1 2_655 . 93.70(6) ?
O2 C1 O3 . . 121.7(2) y
O2 C1 O1 . . 120.1(2) y
O3 C1 O1 . . 118.3(2) y
O5 C2 O6 7_556 . 123.1(3) y
O5 C2 O4 7_556 . 118.0(2) y
O6 C2 O4 . . 119.0(2) y
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
Zn1 O4 . 1.9554(18) y
Zn1 O4 2 1.9554(18) y
Zn1 O1 2 1.9838(18) y
Zn1 O1 . 1.9839(18) y
K1 O5 4 2.756(2) ?
K1 O6 2_655 2.804(2) ?
K1 O3 7 2.8113(18) ?
K1 O1 . 2.8448(19) ?
K1 O4 2 2.879(2) ?
K1 O2 7 2.901(2) ?
K1 O6 . 2.965(2) ?
K1 C1 7 3.156(3) ?
K1 C2 2_655 3.293(3) ?
K1 O5 8 3.374(2) ?
K1 C2 6_565 3.412(3) ?
K2 O2 8_556 2.6590(19) ?
K2 O3 2_655 2.6697(19) ?
K2 O4 7_556 2.726(2) ?
K2 O1 . 2.7426(19) ?
K2 O3 . 2.7561(18) ?
K2 O2 2 2.810(2) ?
K2 O5 . 2.980(2) ?
K2 C1 . 3.037(3) ?
K2 C2 7_556 3.139(3) ?
K2 C1 2_655 3.303(3) ?
K2 K2 7_556 3.3304(12) ?
K2 O1 2_655 3.3644(19) ?
K3 O5 2 2.7344(19) ?
K3 O5 . 2.7344(19) ?
K3 O6 3_445 2.738(2) ?
K3 O6 4_545 2.738(2) ?
K3 O3 . 2.7910(18) ?
K3 O3 2 2.7910(18) ?
K3 O2 2 2.972(2) ?
K3 O2 . 2.972(2) ?
K3 C1 2 3.071(3) ?
K3 C1 . 3.071(3) ?
K3 K4 3_445 3.6315(3) ?
K3 K4 3_545 3.6315(3) ?
K4 O6 2 2.782(2) ?
K4 O6 . 2.783(2) ?
K4 O3 4 2.7908(18) ?
K4 O3 3_455 2.7908(18) ?
K4 O5 3_455 2.868(2) ?
K4 O5 4 2.868(2) ?
K4 C2 . 3.046(2) ?
K4 C2 2 3.046(2) ?
K4 O4 2 3.131(2) ?
K4 O4 . 3.131(2) ?
O1 C1 . 1.319(3) y
O2 C1 . 1.273(3) y
O3 C1 . 1.278(3) y
O4 C2 . 1.313(3) y
O5 C2 7_556 1.268(3) y
O6 C2 . 1.273(3) y
_cod_database_fobs_code 2022820