#------------------------------------------------------------------------------
#$Date: 2023-12-23 03:57:49 +0100 (Sat, 23 Dec 2023) $
#$Revision: 288527 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022992.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_2022992
loop_
_publ_author_name
'Petrenko, Yuliia P.'
'Vynohradov, Oleksandr S.'
'Khomenko, Dmytro M.'
'Doroshchuk, Roman O.'
'Raspertova, Ilona V.'
'Shova, Sergiu'
'Lampeka, Rostyslav D.'
_publ_section_title
;
Crystal structure and Hirshfeld-surface analysis of
diaquabis(5-methyl-1H-1,2,4-triazole-3-carboxylato)copper(II)
;
_journal_coeditor_code PK2702
_journal_issue 1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 54
_journal_page_last 57
_journal_paper_doi 10.1107/S2056989023010770
_journal_volume 80
_journal_year 2023
_chemical_formula_iupac '[Cu (C4 H4 N3 O2)2 (H2 O1)2]'
_chemical_formula_moiety 'C8 H12 Cu N6 O6'
_chemical_formula_sum 'C8 H12 Cu N6 O6'
_chemical_formula_weight 351.78
_chemical_name_systematic
;
Diaquabis(5-methyl-1H-1,2,4-triazole-3-carboxylato)copper(II)
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha 79.267(7)
_cell_angle_beta 83.193(6)
_cell_angle_gamma 64.076(8)
_cell_formula_units_Z 1
_cell_length_a 6.8465(4)
_cell_length_b 7.1097(7)
_cell_length_c 7.2090(5)
_cell_measurement_reflns_used 1444
_cell_measurement_temperature 200.00(10)
_cell_measurement_theta_max 28.8870
_cell_measurement_theta_min 2.8700
_cell_volume 309.80(5)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2012)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 200.00(10)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type 'Xcalibur, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0164
_diffrn_reflns_av_unetI/netI 0.0278
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 9
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_number 2216
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.970
_diffrn_reflns_theta_min 2.878
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 1.805
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.77408
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour 'clear light blue'
_exptl_crystal_density_diffrn 1.886
_exptl_crystal_description prism
_exptl_crystal_F_000 179
_exptl_crystal_size_max 0.45
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.352
_refine_diff_density_min -0.378
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.108
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 101
_refine_ls_number_reflns 1397
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.108
_refine_ls_R_factor_all 0.0246
_refine_ls_R_factor_gt 0.0243
_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^)+(0.0239P)^2^+0.1883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0621
_refine_ls_wR_factor_ref 0.0624
_reflns_number_gt 1381
_reflns_number_total 1397
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file pk2702sup1.cif
_cod_data_source_block I
_cod_database_code 2022992
_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 0.497
_shelx_estimated_absorpt_t_max 0.840
_shelx_hkl_file
;
-8 -7 0 41.71 3.54
-8 -6 -3 34.58 3.25
-8 -6 -2 40.88 3.54
-8 -6 -1 0.90 0.13
-8 -6 0 33.41 3.29
-8 -5 -4 20.08 2.35
-8 -5 -3 130.00 6.40
-8 -5 -2 78.10 4.88
-8 -5 -1 44.25 3.69
-8 -5 0 22.73 2.65
-8 -5 1 6.60 1.31
-8 -5 1 9.01 1.67
-8 -4 -5 50.13 3.77
-8 -4 -4 105.62 5.60
-8 -4 -3 114.51 5.87
-8 -4 -2 63.19 4.33
-8 -4 -1 218.39 8.66
-8 -4 0 82.41 5.14
-8 -4 1 80.97 5.17
-8 -4 2 13.07 2.03
-8 -3 -5 40.81 3.31
-8 -3 -4 51.20 3.78
-8 -3 -3 15.22 2.02
-8 -3 -2 32.32 2.99
-8 -3 -1 4.40 1.06
-8 -3 0 25.55 2.70
-8 -2 -4 2.37 0.74
-8 -2 -3 36.85 3.14
-8 -2 -2 6.81 1.30
-8 -2 -1 37.64 3.25
-7 -8 -2 84.36 5.10
-7 -8 -1 31.26 3.02
-7 -8 -1 31.41 2.81
-7 -8 0 10.35 1.78
-7 -8 0 9.87 1.58
-7 -8 1 23.34 2.66
-7 -7 -4 19.10 2.36
-7 -7 -3 165.91 7.29
-7 -7 -2 68.97 4.45
-7 -7 -1 117.93 5.58
-7 -7 -1 117.50 5.93
-7 -7 0 4.78 1.07
-7 -7 0 4.63 1.11
-7 -7 1 25.11 2.69
-7 -7 1 24.31 2.62
-7 -7 2 5.91 1.35
-7 -6 -5 80.29 4.93
-7 -6 -4 124.06 6.10
-7 -6 -3 30.71 2.85
-7 -6 -2 122.70 5.87
-7 -6 -1 95.78 5.15
-7 -6 0 95.13 5.22
-7 -6 0 82.05 4.70
-7 -6 1 89.20 4.99
-7 -6 1 83.11 4.94
-7 -6 2 8.98 1.57
-7 -6 2 8.99 1.61
-7 -5 -6 79.89 4.89
-7 -5 -5 77.89 4.67
-7 -5 -4 108.76 5.49
-7 -5 -3 291.96 9.68
-7 -5 -2 239.99 8.55
-7 -5 -1 80.34 4.62
-7 -5 0 229.86 8.23
-7 -5 0 219.61 8.36
-7 -5 1 109.52 5.55
-7 -5 1 117.40 5.91
-7 -5 2 146.95 6.85
-7 -5 2 155.57 6.90
-7 -5 3 68.89 4.56
-7 -4 -7 35.53 3.11
-7 -4 -6 6.17 1.20
-7 -4 -5 18.05 2.12
-7 -4 -4 50.73 3.53
-7 -4 -3 74.21 4.30
-7 -4 -2 54.94 3.63
-7 -4 -1 140.53 6.23
-7 -4 0 20.49 2.27
-7 -4 1 29.24 2.68
-7 -4 1 27.58 2.72
-7 -4 2 102.06 5.40
-7 -4 3 53.32 3.96
-7 -4 4 12.30 1.91
-7 -3 -6 3.67 0.85
-7 -3 -5 33.01 2.74
-7 -3 -4 68.35 4.00
-7 -3 -3 20.36 2.13
-7 -3 -2 46.50 3.31
-7 -3 -1 7.91 1.37
-7 -3 0 135.80 6.24
-7 -3 1 187.42 7.61
-7 -3 2 54.44 3.79
-7 -3 3 0.53 0.24
-7 -3 4 47.40 3.74
-7 -2 -5 205.04 7.35
-7 -2 -4 19.95 2.09
-7 -2 -3 93.31 4.71
-7 -2 -2 41.50 3.09
-7 -2 -1 45.93 3.34
-7 -2 0 401.24 11.91
-7 -2 3 138.14 6.40
-7 -2 4 215.57 8.50
-7 -1 -3 46.38 3.23
-7 -1 -2 13.08 1.68
-6 -9 -2 61.59 4.27
-6 -9 -1 104.88 5.56
-6 -9 0 37.11 3.19
-6 -8 -4 74.83 4.68
-6 -8 -3 26.23 2.62
-6 -8 -2 120.56 5.88
-6 -8 -1 41.72 2.97
-6 -8 -1 37.09 3.11
-6 -8 0 138.65 6.09
-6 -8 0 140.51 6.35
-6 -8 1 22.10 2.39
-6 -8 1 19.89 2.29
-6 -8 2 26.32 2.71
-6 -7 -5 61.08 4.12
-6 -7 -4 106.48 5.48
-6 -7 -3 188.13 7.44
-6 -7 -2 70.75 3.78
-6 -7 -2 78.32 4.47
-6 -7 -1 119.47 5.57
-6 -7 -1 116.69 5.16
-6 -7 0 64.54 3.98
-6 -7 0 62.88 3.82
-6 -7 1 50.13 3.57
-6 -7 1 48.32 3.48
-6 -7 2 110.68 5.62
-6 -7 2 110.80 5.63
-6 -7 3 22.35 2.55
-6 -7 3 22.97 2.43
-6 -6 -6 91.16 5.18
-6 -6 -5 149.43 6.55
-6 -6 -4 64.88 4.03
-6 -6 -3 88.45 4.73
-6 -6 -2 473.83 12.84
-6 -6 -1 406.32 11.48
-6 -6 -1 400.92 11.01
-6 -6 0 170.57 6.67
-6 -6 0 162.66 6.36
-6 -6 1 191.19 7.37
-6 -6 1 182.56 7.07
-6 -6 2 65.42 4.09
-6 -6 2 61.84 4.01
-6 -6 3 109.03 5.60
-6 -6 3 113.05 5.78
-6 -5 -7 19.23 2.23
-6 -5 -6 53.78 3.74
-6 -5 -5 37.13 2.99
-6 -5 -4 11.96 1.65
-6 -5 -3 88.51 4.59
-6 -5 -2 63.41 3.74
-6 -5 -1 39.19 2.88
-6 -5 -1 41.18 2.83
-6 -5 0 249.48 8.29
-6 -5 0 247.23 8.06
-6 -5 1 74.39 4.12
-6 -5 1 74.94 4.27
-6 -5 2 70.59 4.17
-6 -5 2 74.28 4.42
-6 -5 3 85.82 4.82
-6 -5 4 31.76 2.99
-6 -4 -8 60.80 4.09
-6 -4 -7 10.95 1.60
-6 -4 -6 1.08 0.48
-6 -4 -5 11.60 1.58
-6 -4 -4 54.22 3.46
-6 -4 -3 220.36 7.47
-6 -4 -2 15.71 1.76
-6 -4 -1 48.26 3.15
-6 -4 0 2.06 0.61
-6 -4 0 1.60 0.59
-6 -4 1 134.73 5.62
-6 -4 1 128.81 5.73
-6 -4 2 343.73 10.59
-6 -4 2 343.67 10.34
-6 -4 3 126.83 5.85
-6 -4 4 2.95 0.89
-6 -4 5 22.64 2.52
-6 -3 -7 32.05 2.68
-6 -3 -6 91.48 4.62
-6 -3 -5 60.38 3.55
-6 -3 -4 363.76 10.18
-6 -3 -3 40.25 2.76
-6 -3 -2 189.70 6.61
-6 -3 -1 181.07 6.56
-6 -3 0 112.58 5.05
-6 -3 1 566.68 14.11
-6 -3 1 561.98 14.49
-6 -3 2 153.99 6.18
-6 -3 3 227.69 8.08
-6 -3 4 223.27 8.26
-6 -3 5 327.33 10.86
-6 -2 -6 113.61 4.92
-6 -2 -5 199.78 6.78
-6 -2 -4 114.65 4.81
-6 -2 -3 2.12 0.66
-6 -2 -2 49.78 3.08
-6 -2 -1 19.80 1.94
-6 -2 0 459.44 12.29
-6 -2 1 60.79 3.74
-6 -2 2 0.77 0.43
-6 -2 3 31.12 2.62
-6 -2 4 112.73 5.46
-6 -2 5 178.79 7.36
-6 -2 6 101.92 5.56
-6 -1 -4 16.70 1.67
-6 -1 -3 33.51 2.45
-6 -1 -2 50.68 3.12
-6 -1 -1 39.97 2.81
-6 -1 3 35.51 2.82
-6 -1 3 38.73 2.41
-6 -1 4 37.60 2.93
-6 -1 4 36.84 2.53
-6 -1 5 6.16 1.25
-6 -1 6 8.72 1.50
-6 0 -3 135.20 5.29
-6 0 1 9.14 1.06
-6 0 2 58.68 3.02
-6 0 3 174.21 6.10
-6 0 4 91.06 4.43
-6 0 5 40.21 3.03
-6 0 6 19.05 2.18
-6 1 2 131.80 5.20
-6 1 3 1.71 0.55
-6 1 4 7.33 1.22
-6 1 5 32.72 2.90
-6 1 6 86.93 5.12
-6 2 2 68.93 3.94
-6 2 3 -0.41 0.37
-6 2 4 23.64 2.48
-6 2 5 -0.10 0.40
-6 3 3 91.58 5.10
-5 -9 -3 106.36 5.54
-5 -9 -2 53.50 3.75
-5 -9 -1 89.63 4.88
-5 -8 -5 10.10 1.61
-5 -8 -4 30.76 2.79
-5 -8 -3 70.33 4.24
-5 -8 -2 120.89 5.60
-5 -8 -1 103.44 5.07
-5 -8 0 134.97 5.84
-5 -8 0 142.45 5.79
-5 -8 1 52.51 3.55
-5 -8 1 55.53 3.57
-5 -8 2 18.26 2.16
-5 -7 -6 118.96 5.92
-5 -7 -5 136.14 6.19
-5 -7 -4 261.80 8.86
-5 -7 -3 85.44 4.50
-5 -7 -2 29.77 2.52
-5 -7 -2 29.87 2.15
-5 -7 -1 341.48 9.46
-5 -7 -1 356.50 10.28
-5 -7 0 306.79 9.08
-5 -7 0 308.82 9.31
-5 -7 1 224.77 7.65
-5 -7 1 210.58 7.53
-5 -7 2 165.21 6.75
-5 -7 2 175.63 6.69
-5 -7 3 34.58 3.01
-5 -6 -7 52.26 3.83
-5 -6 -6 33.00 2.89
-5 -6 -5 31.46 2.74
-5 -6 -4 45.46 3.16
-5 -6 -3 2.36 0.68
-5 -6 -2 186.48 6.66
-5 -6 -2 178.04 5.84
-5 -6 -1 88.19 3.97
-5 -6 -1 94.20 4.44
-5 -6 0 7.13 1.16
-5 -6 0 7.54 1.13
-5 -6 1 175.78 6.49
-5 -6 1 177.85 6.51
-5 -6 2 53.09 3.36
-5 -6 2 56.19 3.53
-5 -6 3 120.35 5.68
-5 -6 3 127.18 5.57
-5 -6 4 88.05 5.01
-5 -5 -8 34.11 3.12
-5 -5 -7 151.79 6.61
-5 -5 -6 68.81 4.13
-5 -5 -5 7.02 1.16
-5 -5 -4 20.60 2.01
-5 -5 -3 11.82 1.48
-5 -5 -2 316.19 9.10
-5 -5 -1 2.68 0.70
-5 -5 -1 2.84 0.67
-5 -5 0 123.64 4.98
-5 -5 0 113.59 4.68
-5 -5 1 4.06 0.82
-5 -5 1 4.90 0.96
-5 -5 2 53.75 3.35
-5 -5 2 58.08 3.53
-5 -5 3 285.92 8.98
-5 -5 3 274.99 8.99
-5 -5 4 126.70 5.91
-5 -5 5 25.16 2.65
-5 -5 5 25.41 2.33
-5 -4 -8 88.51 4.90
-5 -4 -7 176.90 6.99
-5 -4 -6 54.98 3.46
-5 -4 -5 271.87 8.54
-5 -4 -4 252.52 7.87
-5 -4 -3 631.99 14.66
-5 -4 -2 48.72 2.93
-5 -4 -1 160.65 5.66
-5 -4 -1 155.59 5.44
-5 -4 0 285.38 8.24
-5 -4 0 275.41 8.02
-5 -4 1 225.62 7.47
-5 -4 1 246.04 5.36
-5 -4 1 239.10 7.45
-5 -4 2 811.67 15.88
-5 -4 2 808.71 18.13
-5 -4 2 820.96 18.50
-5 -4 3 117.24 5.24
-5 -4 3 109.08 4.04
-5 -4 4 112.50 4.56
-5 -4 4 115.40 5.44
-5 -4 5 149.80 6.61
-5 -4 5 147.09 5.83
-5 -4 6 303.67 10.47
-5 -4 6 290.37 9.53
-5 -4 7 86.86 5.09
-5 -3 -7 6.64 1.16
-5 -3 -6 67.31 3.74
-5 -3 -5 205.82 6.84
-5 -3 -4 371.04 9.87
-5 -3 -3 433.40 10.90
-5 -3 -2 15.85 1.58
-5 -3 -1 60.97 3.16
-5 -3 0 1.47 0.43
-5 -3 0 1.39 0.50
-5 -3 1 462.02 11.84
-5 -3 1 469.81 12.16
-5 -3 1 501.46 9.34
-5 -3 2 116.66 4.89
-5 -3 2 119.70 3.63
-5 -3 2 119.97 5.14
-5 -3 3 29.98 1.91
-5 -3 3 29.94 2.41
-5 -3 4 66.19 3.88
-5 -3 4 59.79 3.11
-5 -3 5 75.61 4.40
-5 -3 5 67.18 3.70
-5 -3 6 107.13 5.25
-5 -3 6 119.50 5.96
-5 -3 7 69.85 4.47
-5 -2 -6 164.36 5.87
-5 -2 -5 66.95 3.39
-5 -2 -4 121.03 4.62
-5 -2 -3 26.36 1.95
-5 -2 -2 63.23 3.13
-5 -2 -2 64.77 2.21
-5 -2 -1 218.48 6.73
-5 -2 0 150.50 5.46
-5 -2 1 1.88 0.29
-5 -2 1 3.26 0.76
-5 -2 1 1.88 0.59
-5 -2 2 57.59 3.24
-5 -2 2 61.24 2.47
-5 -2 3 8.73 1.28
-5 -2 3 8.79 1.01
-5 -2 4 75.13 3.52
-5 -2 4 78.74 4.14
-5 -2 5 97.70 4.85
-5 -2 5 87.09 4.22
-5 -2 6 20.25 2.22
-5 -2 6 14.19 1.78
-5 -2 7 0.92 0.61
-5 -2 7 0.76 0.50
-5 -1 -5 162.13 5.39
-5 -1 -4 127.00 4.59
-5 -1 -3 48.09 2.66
-5 -1 -2 239.57 7.01
-5 -1 -1 644.08 14.57
-5 -1 0 195.43 6.52
-5 -1 1 263.51 6.21
-5 -1 2 69.54 2.82
-5 -1 2 65.18 3.47
-5 -1 3 53.16 2.72
-5 -1 3 56.46 3.23
-5 -1 4 153.35 5.93
-5 -1 4 156.69 5.55
-5 -1 5 79.65 4.06
-5 -1 5 88.28 4.46
-5 -1 6 70.57 4.13
-5 -1 6 88.41 4.65
-5 -1 7 46.38 3.50
-5 -1 7 41.37 3.33
-5 0 -4 44.02 2.47
-5 0 -3 167.67 5.49
-5 0 -2 397.28 10.08
-5 0 -1 42.29 2.65
-5 0 1 294.03 7.35
-5 0 2 70.96 3.18
-5 0 3 432.03 10.64
-5 0 4 17.83 1.81
-5 0 4 16.44 1.66
-5 0 5 3.59 0.85
-5 0 5 4.27 0.94
-5 0 6 20.65 2.10
-5 0 6 21.76 2.31
-5 0 7 85.69 5.11
-5 1 1 4.76 0.77
-5 1 2 178.47 5.93
-5 1 3 134.65 5.29
-5 1 4 5.45 1.02
-5 1 5 91.66 4.72
-5 1 6 1.56 0.64
-5 2 2 290.81 8.68
-5 2 3 0.32 0.18
-5 2 4 128.65 5.78
-5 2 5 57.67 3.91
-5 2 6 32.61 3.07
-5 3 2 39.15 2.98
-5 3 3 70.96 4.25
-5 3 4 58.83 3.99
-5 3 5 1.18 0.48
-5 4 3 44.40 3.54
-4 -9 -4 24.95 2.57
-4 -9 -3 26.95 2.54
-4 -9 -2 43.20 3.20
-4 -8 -5 84.72 4.85
-4 -8 -4 95.89 5.00
-4 -8 -3 236.18 8.16
-4 -8 -2 120.68 4.93
-4 -8 -2 117.61 5.29
-4 -8 -1 20.59 2.01
-4 -8 0 202.43 6.99
-4 -8 0 197.90 6.76
-4 -8 1 121.24 5.33
-4 -8 2 117.30 5.50
-4 -8 3 111.81 5.57
-4 -7 -5 101.79 5.17
-4 -7 -4 22.76 2.25
-4 -7 -3 17.44 1.88
-4 -7 -2 12.93 1.53
-4 -7 -2 13.47 1.36
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3 -2 7 56.32 4.20
3 -1 -2 31.13 1.94
3 -1 -1 30.39 2.02
3 -1 0 21.45 1.75
3 -1 0 22.98 1.50
3 -1 1 19.93 1.45
3 -1 1 17.12 1.65
3 -1 2 0.76 0.42
3 -1 2 1.60 0.34
3 -1 2 2.27 0.55
3 -1 3 1.56 0.46
3 -1 3 2.20 0.59
3 -1 4 58.33 3.30
3 -1 4 59.02 3.38
3 -1 5 90.73 4.58
3 -1 5 98.78 4.50
3 -1 6 63.02 3.98
3 -1 6 73.89 3.78
3 -1 7 28.93 2.83
3 0 -3 214.91 5.52
3 0 -2 142.17 4.39
3 0 -1 463.18 9.42
3 0 -1 444.42 10.39
3 0 0 721.88 13.49
3 0 0 715.78 15.19
3 0 0 714.02 13.57
3 0 1 589.12 11.22
3 0 1 558.81 11.42
3 0 2 170.26 4.91
3 0 2 172.21 4.46
3 0 3 96.51 3.75
3 0 4 44.59 2.69
3 0 5 420.65 11.06
3 0 6 193.93 6.68
3 0 6 177.86 6.87
3 0 7 147.56 6.52
3 0 8 39.99 3.44
3 1 -3 209.03 5.06
3 1 -2 1482.23 27.50
3 1 -2 1514.67 26.76
3 1 -1 40.34 1.57
3 1 0 280.75 5.42
3 1 0 276.99 5.36
3 1 1 89.98 2.46
3 1 1 89.88 2.14
3 1 2 612.25 12.08
3 1 3 33.95 1.91
3 1 4 337.65 8.63
3 1 5 39.18 2.56
3 1 6 10.49 1.40
3 1 7 169.38 6.75
3 1 7 170.77 6.90
3 1 8 48.69 3.65
3 1 9 140.93 6.97
3 2 -4 1.41 0.20
3 2 -2 449.29 9.03
3 2 -1 841.47 14.72
3 2 2 1.92 0.25
3 2 3 105.34 3.15
3 2 3 103.79 3.44
3 2 4 300.93 7.46
3 2 4 314.63 7.92
3 2 5 1.94 0.59
3 2 6 165.56 5.95
3 2 7 3.11 0.80
3 2 8 25.32 2.59
3 2 9 53.77 4.18
3 3 -2 49.52 1.99
3 3 -1 1661.38 28.81
3 3 2 499.40 9.51
3 3 3 451.02 9.33
3 3 4 19.65 1.44
3 3 5 308.42 8.21
3 3 6 111.39 4.74
3 3 7 5.74 1.14
3 3 8 134.95 6.27
3 3 9 2.54 1.00
3 4 2 702.27 13.56
3 4 3 381.75 8.68
3 4 3 394.44 8.26
3 4 4 272.90 7.25
3 4 4 286.78 6.56
3 4 5 30.63 2.16
3 4 6 9.07 1.26
3 4 7 152.59 6.29
3 4 8 67.49 4.34
3 4 9 23.87 2.67
3 5 2 340.10 8.04
3 5 3 615.93 13.17
3 5 4 394.46 9.76
3 5 5 79.94 3.82
3 5 6 224.81 7.58
3 5 7 70.86 4.25
3 5 8 27.18 2.78
3 6 3 223.78 6.74
3 6 4 61.90 3.31
3 6 5 545.36 13.59
3 6 6 354.39 10.61
3 6 7 169.14 7.10
3 6 8 24.37 2.69
3 7 3 19.20 1.88
3 7 4 90.31 4.43
3 7 5 92.49 4.74
3 7 6 30.22 2.80
3 7 7 46.38 3.70
3 8 4 156.68 6.51
3 8 5 84.99 4.80
3 8 6 57.18 4.09
3 9 5 82.89 5.11
4 -5 -3 6.69 1.33
4 -5 -2 4.96 1.16
4 -5 -1 2.38 0.81
4 -5 0 52.96 3.93
4 -5 1 20.43 2.48
4 -4 -2 143.43 6.15
4 -4 -1 107.07 5.20
4 -4 0 67.54 4.05
4 -4 1 25.95 2.55
4 -4 2 61.84 4.15
4 -4 3 47.83 3.77
4 -4 4 212.91 8.92
4 -3 -1 121.61 5.17
4 -3 0 20.10 1.94
4 -3 1 3.20 0.81
4 -3 2 4.41 0.98
4 -3 3 82.34 4.70
4 -3 4 63.75 4.27
4 -3 5 4.73 1.24
4 -2 -1 0.31 0.16
4 -2 0 6.19 1.12
4 -2 0 8.08 1.10
4 -2 1 37.00 2.48
4 -2 1 36.05 2.79
4 -2 2 49.37 3.05
4 -2 2 50.88 3.45
4 -2 3 1.59 0.66
4 -2 3 1.72 0.62
4 -2 4 2.24 0.65
4 -2 4 1.93 0.62
4 -2 5 0.89 0.29
4 -2 5 1.06 0.34
4 -2 6 21.43 2.46
4 -1 -2 277.80 8.01
4 -1 -1 154.84 5.71
4 -1 -1 158.22 4.96
4 -1 0 178.38 6.41
4 -1 0 185.96 5.48
4 -1 1 113.37 5.02
4 -1 1 116.58 4.28
4 -1 2 155.55 5.38
4 -1 2 168.44 6.44
4 -1 3 122.89 4.95
4 -1 3 121.50 5.49
4 -1 4 92.28 4.55
4 -1 4 97.04 4.91
4 -1 5 16.21 1.92
4 -1 5 14.20 1.81
4 -1 6 113.03 5.73
4 -1 6 121.74 5.60
4 -1 7 28.66 2.93
4 0 -3 231.10 6.55
4 0 -2 60.75 3.03
4 0 -1 1150.21 23.36
4 0 0 184.14 4.89
4 0 0 189.59 6.39
4 0 1 228.76 6.00
4 0 1 246.97 7.68
4 0 2 53.69 2.63
4 0 2 57.34 3.44
4 0 3 133.51 4.84
4 0 3 138.31 5.70
4 0 4 17.97 1.73
4 0 4 20.71 2.10
4 0 5 198.97 7.10
4 0 5 214.83 7.65
4 0 6 48.29 3.37
4 0 6 50.09 3.47
4 0 7 4.64 1.22
4 0 8 54.67 4.20
4 1 -4 650.03 13.02
4 1 -3 24.23 1.65
4 1 -2 382.65 9.39
4 1 -2 380.26 8.17
4 1 -1 144.93 3.85
4 1 0 321.05 6.57
4 1 0 323.21 6.57
4 1 1 1269.47 22.26
4 1 1 1257.15 22.84
4 1 2 354.25 8.17
4 1 2 374.10 7.60
4 1 3 17.48 1.41
4 1 4 15.55 1.48
4 1 5 74.14 3.76
4 1 6 1.59 0.65
4 1 7 114.98 5.62
4 1 8 0.22 0.35
4 1 8 -0.20 0.44
4 2 -4 104.10 3.15
4 2 -3 232.71 6.17
4 2 -2 459.38 9.14
4 2 -1 133.54 2.80
4 2 1 552.18 9.99
4 2 2 349.97 6.65
4 2 2 356.49 7.49
4 2 3 446.70 9.19
4 2 3 456.35 9.89
4 2 4 377.51 8.79
4 2 4 395.19 9.48
4 2 5 25.65 1.87
4 2 5 26.99 2.09
4 2 6 88.97 4.16
4 2 6 92.79 4.51
4 2 7 25.53 2.34
4 2 8 0.99 0.44
4 2 9 82.15 5.17
4 3 -2 12.51 0.82
4 3 3 328.77 6.86
4 3 4 253.99 6.36
4 3 5 341.59 8.66
4 3 6 51.83 3.05
4 3 7 4.77 1.01
4 3 8 53.54 3.74
4 3 9 35.57 3.28
4 4 -2 232.11 5.49
4 4 3 386.88 8.08
4 4 4 341.33 7.99
4 4 5 180.93 5.60
4 4 6 54.44 3.10
4 4 7 246.34 8.18
4 4 8 75.53 4.50
4 4 9 14.99 2.12
4 5 3 505.51 10.65
4 5 4 355.71 8.59
4 5 5 47.72 2.66
4 5 6 304.71 8.86
4 5 7 206.52 7.53
4 5 8 142.30 6.52
4 6 3 1.83 0.44
4 6 4 32.07 2.11
4 6 5 149.86 5.48
4 6 6 146.34 5.83
4 6 7 21.69 2.22
4 6 8 22.70 2.46
4 7 4 21.32 1.84
4 7 5 105.02 4.71
4 7 6 114.69 5.33
5 -4 -3 51.91 3.79
5 -4 -2 20.18 2.33
5 -4 -1 24.09 2.46
5 -4 0 29.59 2.83
5 -4 1 8.46 1.50
5 -4 2 8.47 1.61
5 -3 -2 41.47 3.06
5 -3 -1 88.32 4.55
5 -3 0 2.37 0.73
5 -3 1 1.50 0.68
5 -3 2 1.31 0.49
5 -3 3 20.64 2.40
5 -3 4 2.73 0.90
5 -2 -2 300.80 8.80
5 -2 -1 117.85 4.91
5 -2 0 105.72 5.35
5 -2 0 104.15 4.57
5 -2 1 128.47 6.10
5 -2 1 132.35 5.44
5 -2 2 22.75 2.15
5 -2 2 18.83 2.29
5 -2 3 30.00 2.67
5 -2 3 29.95 2.92
5 -2 4 19.28 2.27
5 -2 4 19.43 2.35
5 -2 5 37.97 3.40
5 -2 5 44.11 3.60
5 -1 -2 165.41 6.33
5 -1 -1 3.76 0.89
5 -1 -1 2.82 0.61
5 -1 0 379.85 9.49
5 -1 0 369.59 10.99
5 -1 1 101.60 5.10
5 -1 1 90.78 3.97
5 -1 2 167.58 6.89
5 -1 2 157.64 5.76
5 -1 3 68.61 4.34
5 -1 3 68.25 3.80
5 -1 4 36.23 2.91
5 -1 4 45.11 3.50
5 -1 5 2.57 0.80
5 -1 5 2.00 0.69
5 -1 6 55.19 4.05
5 -1 6 58.73 4.13
5 0 -3 414.98 10.66
5 0 -2 73.54 3.78
5 0 -1 294.60 7.38
5 0 -1 317.06 9.33
5 0 0 67.31 2.83
5 0 0 69.64 3.93
5 0 1 44.81 2.35
5 0 1 45.68 3.25
5 0 2 384.62 9.70
5 0 2 403.81 11.60
5 0 3 168.10 5.88
5 0 3 181.33 7.19
5 0 4 37.83 2.75
5 0 4 43.43 3.39
5 0 5 20.04 2.31
5 0 5 16.41 1.90
5 0 6 10.72 1.66
5 0 6 15.20 1.92
5 0 7 2.91 0.91
5 1 -4 148.61 4.90
5 1 -3 53.10 2.88
5 1 -2 71.06 3.61
5 1 -1 244.19 7.74
5 1 -1 241.27 5.63
5 1 0 183.39 4.57
5 1 0 192.44 4.68
5 1 1 654.21 12.39
5 1 1 643.64 12.97
5 1 2 228.30 6.16
5 1 2 231.90 5.48
5 1 3 52.31 2.71
5 1 4 123.91 4.85
5 1 5 164.04 6.19
5 1 6 35.58 2.88
5 1 7 52.83 3.94
5 1 7 54.28 3.85
5 1 8 3.87 1.01
5 1 8 2.40 0.93
5 2 -3 9.39 1.13
5 2 -1 1.64 0.21
5 2 -1 1.52 0.19
5 2 1 210.00 4.52
5 2 2 58.43 1.57
5 2 2 60.91 2.29
5 2 3 23.34 1.56
5 2 4 116.19 4.38
5 2 5 67.20 3.18
5 2 5 65.99 3.51
5 2 6 156.82 5.77
5 2 6 167.15 6.44
5 2 7 37.26 2.83
5 2 7 35.49 2.99
5 3 3 413.58 7.80
5 3 4 374.55 8.15
5 3 5 194.38 5.76
5 3 6 63.19 3.32
5 3 7 6.29 1.15
5 4 3 612.34 11.02
5 4 4 259.56 5.98
5 4 5 275.95 7.07
6 -3 -4 29.67 2.78
6 -3 -3 98.32 5.22
6 -3 -2 -0.40 0.38
6 -3 -1 90.85 4.90
6 -3 0 15.98 2.01
6 -3 1 23.67 2.48
6 -3 2 70.79 4.60
6 -3 3 8.14 1.57
6 -2 -3 0.47 0.12
6 -2 -2 68.57 3.86
6 -2 -1 147.49 5.90
6 -2 0 2.62 0.82
6 -2 0 2.36 0.72
6 -2 1 116.46 6.23
6 -2 1 113.58 5.28
6 -2 2 22.54 2.68
6 -2 2 14.62 1.88
6 -2 3 46.78 3.59
6 -2 3 50.08 4.08
6 -2 4 56.84 4.40
6 -2 4 56.49 4.10
6 -1 -2 138.25 6.16
6 -1 -2 139.29 5.26
6 -1 -1 31.02 2.24
6 -1 -1 30.46 2.82
6 -1 0 136.11 5.24
6 -1 0 143.36 6.61
6 -1 1 60.84 3.39
6 -1 1 63.51 4.30
6 -1 2 10.93 1.44
6 -1 2 9.36 1.57
6 -1 3 102.60 5.02
6 -1 3 109.22 5.94
6 -1 4 35.53 3.03
6 -1 4 46.03 3.80
6 -1 5 10.15 1.64
6 -1 5 13.42 2.08
6 -1 6 12.81 2.03
6 0 -3 157.06 6.22
6 0 -2 54.55 3.59
6 0 -2 61.28 2.91
6 0 -1 10.55 1.12
6 0 -1 11.14 1.62
6 0 0 35.08 2.14
6 0 0 34.97 3.00
6 0 1 68.51 3.20
6 0 1 64.53 4.25
6 0 2 272.07 7.99
6 0 2 294.15 10.07
6 0 3 133.05 5.40
6 0 3 156.50 7.05
6 0 4 8.96 1.66
6 0 4 7.72 1.24
6 0 5 19.19 2.13
6 0 5 17.33 2.43
6 0 6 43.92 3.79
6 0 6 35.34 3.12
6 1 -3 41.78 2.84
6 1 -2 29.87 2.54
6 1 -1 9.64 1.44
6 1 0 1.33 0.44
6 1 0 2.35 0.43
6 1 1 34.72 1.91
6 1 1 32.61 2.87
6 1 2 49.68 2.55
6 1 3 33.65 2.25
6 1 4 17.51 1.73
6 1 5 84.65 5.19
6 1 5 75.63 4.15
6 1 6 20.36 2.50
6 1 6 17.61 2.05
6 1 7 52.31 4.22
6 1 7 45.41 3.62
6 2 -3 32.72 2.44
6 2 -2 3.19 0.80
6 2 2 42.77 1.95
6 2 3 1.88 0.47
6 2 4 112.92 4.44
6 2 5 191.70 6.64
6 2 6 110.60 5.24
6 2 7 42.63 3.36
6 3 -3 219.30 7.14
7 -1 -1 60.41 4.37
7 -1 0 9.50 1.67
7 -1 1 0.84 0.56
7 -1 2 13.17 2.08
7 0 -3 20.35 2.24
7 0 -2 5.40 1.15
7 0 -1 7.79 1.52
7 0 0 4.41 1.15
7 0 1 13.00 1.97
7 0 2 30.78 3.19
7 0 3 7.17 1.48
7 0 4 5.63 1.43
7 1 -3 145.87 6.19
7 1 -2 35.96 3.01
7 1 -1 0.50 0.39
7 1 0 8.22 1.49
7 1 1 218.93 8.77
7 1 2 16.12 2.23
7 1 3 57.58 4.35
7 1 4 0.21 0.38
7 1 5 18.89 2.51
7 2 -3 142.20 5.96
7 2 -2 172.54 6.98
7 2 -1 168.47 7.12
7 2 0 426.98 12.85
7 3 -2 53.15 3.64
8 1 -2 54.08 4.05
8 1 -1 54.20 4.13
8 1 0 107.75 6.21
8 1 1 249.82 10.12
8 1 2 36.58 3.64
8 2 -2 1.33 0.56
8 2 -1 25.30 2.80
8 2 0 72.30 4.91
8 2 1 36.71 3.51
8 2 2 6.48 1.48
8 2 3 40.87 3.90
8 3 -2 23.43 2.53
8 3 -1 106.30 5.88
9 4 -1 36.91 3.61
0 0 0 0.00 0.00
TITL shI_1872_RoLa in P1
REM P1 (#1 in standard setting)
CELL 0.71073 6.846542 7.109650 7.208967 79.2674 83.1927 64.0760
ZERR 1.00 0.000443 0.000711 0.000520 0.0072 0.0058 0.0080
LATT -1
SFAC C H N O Cu
UNIT 8.00 10.00 6.00 4.00 1.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 45713
_shelx_res_file
;
TITL shi_1872_rola_a.res in P-1
shi_1872_rola.res
created by SHELXL-2018/3 at 12:53:58 on 28-Mar-2022
REM Old TITL shI_1872_RoLa in P1
REM SHELXT solution in P-1: R1 0.113, Rweak 0.025, Alpha 0.072
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C14 N4 O2 Cu
CELL 0.71073 6.8465 7.1097 7.209 79.267 83.193 64.076
ZERR 1 0.0004 0.0007 0.0005 0.007 0.006 0.008
LATT 1
SFAC C H Cu N O
UNIT 8 12 1 6 6
EQIV $1 +X,+Y,1+Z
EQIV $2 1-X,2-Y,2-Z
L.S. 12
PLAN 5
SIZE 0.1 0.1 0.45
HTAB N3 O1W_$1
HTAB N3 N2_$2
HTAB C4 O1W_$1
BIND O1W Cu1
htab
BOND
list 4
fmap 2 53
acta
REM
REM
REM
WGHT 0.023900 0.188300
FVAR 0.87159
CU1 3 0.500000 0.500000 0.500000 10.50000 0.02239 0.01979 =
0.01580 -0.00932 0.00516 -0.01517
O1 5 0.719474 0.617063 0.419289 11.00000 0.02441 0.02256 =
0.02052 -0.01080 0.00674 -0.01579
AFIX 6
O1W 5 0.217141 0.829563 0.317854 11.00000 0.02329 0.02535 =
0.02155 -0.01132 0.00707 -0.01545
H1WA 2 0.100833 0.815339 0.353434 11.00000 -1.50000
H1WB 2 0.208435 0.929486 0.372183 11.00000 -1.50000
AFIX 0
O2 5 0.835732 0.842221 0.494192 11.00000 0.02188 0.02318 =
0.02748 -0.01019 0.00660 -0.01605
N1 4 0.439167 0.662932 0.708079 11.00000 0.01696 0.01430 =
0.01556 -0.00377 0.00094 -0.00875
N2 4 0.547889 0.866371 0.833134 11.00000 0.01976 0.02142 =
0.01883 -0.00763 0.00225 -0.01207
N3 4 0.385873 0.832911 0.941248 11.00000 0.02152 0.02211 =
0.01637 -0.00983 0.00406 -0.01135
AFIX 43
H3 2 0.332405 0.882766 1.045013 11.00000 -1.20000
AFIX 0
C1 1 0.724558 0.740334 0.522523 11.00000 0.01684 0.01505 =
0.01650 -0.00335 -0.00007 -0.00672
C2 1 0.572728 0.762056 0.693731 11.00000 0.01623 0.01479 =
0.01662 -0.00328 -0.00058 -0.00851
C3 1 0.319869 0.712703 0.866134 11.00000 0.01801 0.01514 =
0.01467 -0.00411 -0.00019 -0.00633
C4 1 0.141414 0.652212 0.942910 11.00000 0.02164 0.02698 =
0.02164 -0.00561 0.00414 -0.01402
AFIX 137
H4A 2 0.011749 0.743962 0.876397 11.00000 -1.50000
H4B 2 0.115402 0.664910 1.074796 11.00000 -1.50000
H4C 2 0.181446 0.508565 0.927290 11.00000 -1.50000
AFIX 0
HKLF 4
REM shi_1872_rola_a.res in P-1
REM wR2 = 0.0624, GooF = S = 1.108, Restrained GooF = 1.108 for all data
REM R1 = 0.0243 for 1381 Fo > 4sig(Fo) and 0.0246 for all 1397 data
REM 101 parameters refined using 0 restraints
END
WGHT 0.0239 0.1883
REM Instructions for potential hydrogen bonds
HTAB N3 O1W_$1
HTAB N3 N2_$2
HTAB C4 O1W_$1
REM Highest difference peak 0.352, deepest hole -0.378, 1-sigma level 0.064
Q1 1 0.6601 0.7445 0.6178 11.00000 0.05 0.35
Q2 1 0.2199 0.6956 0.9016 11.00000 0.05 0.33
Q3 1 0.4846 0.7378 0.6786 11.00000 0.05 0.30
Q4 1 0.6133 0.3959 0.5780 11.00000 0.05 0.27
Q5 1 0.3344 0.7803 0.9052 11.00000 0.05 0.26
;
_shelx_res_checksum 46984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu1 0.500000 0.500000 0.500000 0.01665(11) Uani d 1 . .
O O1 0.7195(2) 0.6171(2) 0.41929(19) 0.0200(3) Uani d 1 . .
O O1W 0.2171(2) 0.8296(2) 0.31785(19) 0.0211(3) Uani d 1 . .
H H1WA 0.100833 0.815339 0.353434 0.032 Uiso d 1 . .
H H1WB 0.208435 0.929486 0.372183 0.032 Uiso d 1 . .
O O2 0.8357(2) 0.8422(2) 0.49419(19) 0.0216(3) Uani d 1 . .
N N1 0.4392(2) 0.6629(2) 0.7081(2) 0.0148(3) Uani d 1 . .
N N2 0.5479(2) 0.8664(2) 0.8331(2) 0.0184(3) Uani d 1 . .
N N3 0.3859(2) 0.8329(2) 0.9412(2) 0.0187(3) Uani d 1 . .
H H3 0.332405 0.882766 1.045013 0.022 Uiso calc 1 . .
C C1 0.7246(3) 0.7403(3) 0.5225(3) 0.0161(3) Uani d 1 . .
C C2 0.5727(3) 0.7621(3) 0.6937(2) 0.0151(3) Uani d 1 . .
C C3 0.3199(3) 0.7127(3) 0.8661(2) 0.0160(3) Uani d 1 . .
C C4 0.1414(3) 0.6522(3) 0.9429(3) 0.0223(4) Uani d 1 . .
H H4A 0.011749 0.743962 0.876397 0.033 Uiso calc 1 . .
H H4B 0.115402 0.664910 1.074796 0.033 Uiso calc 1 . .
H H4C 0.181446 0.508565 0.927290 0.033 Uiso calc 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
Cu1 0.02239(18) 0.01979(18) 0.01580(17) -0.01517(14) 0.00516(11) -0.00932(12)
O1 0.0244(7) 0.0226(7) 0.0205(7) -0.0158(6) 0.0067(5) -0.0108(5)
O1W 0.0233(7) 0.0253(7) 0.0215(7) -0.0154(6) 0.0071(5) -0.0113(6)
O2 0.0219(7) 0.0232(7) 0.0275(7) -0.0161(6) 0.0066(5) -0.0102(6)
N1 0.0170(7) 0.0143(7) 0.0156(7) -0.0087(6) 0.0009(5) -0.0038(6)
N2 0.0198(7) 0.0214(8) 0.0188(8) -0.0121(7) 0.0022(6) -0.0076(6)
N3 0.0215(8) 0.0221(8) 0.0164(8) -0.0114(7) 0.0041(6) -0.0098(6)
C1 0.0168(8) 0.0150(8) 0.0165(8) -0.0067(7) -0.0001(6) -0.0034(7)
C2 0.0162(8) 0.0148(8) 0.0166(8) -0.0085(7) -0.0006(6) -0.0033(7)
C3 0.0180(8) 0.0151(8) 0.0147(8) -0.0063(7) -0.0002(6) -0.0041(7)
C4 0.0216(9) 0.0270(10) 0.0216(9) -0.0140(8) 0.0041(7) -0.0056(8)
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
O1 Cu1 O1 2_666 . 180.0 ?
O1 Cu1 O1W . . 89.09(5) ?
O1 Cu1 O1W 2_666 . 90.91(5) ?
N1 Cu1 O1 2_666 . 97.00(5) ?
N1 Cu1 O1 2_666 2_666 83.00(5) ?
N1 Cu1 O1 . 2_666 97.00(5) ?
N1 Cu1 O1 . . 83.00(5) ?
N1 Cu1 O1W 2_666 . 92.71(5) ?
N1 Cu1 O1W . . 87.29(5) ?
N1 Cu1 N1 2_666 . 180.0 ?
C1 O1 Cu1 . . 115.49(11) ?
C2 N1 Cu1 . . 111.00(11) ?
C3 N1 Cu1 . . 144.60(12) ?
C3 N1 C2 . . 104.36(14) ?
C2 N2 N3 . . 101.94(14) ?
C3 N3 N2 . . 111.67(15) ?
O1 C1 C2 . . 113.53(15) ?
O2 C1 O1 . . 127.10(17) ?
O2 C1 C2 . . 119.35(16) ?
N1 C2 C1 . . 116.79(15) ?
N2 C2 N1 . . 114.35(16) ?
N2 C2 C1 . . 128.86(16) ?
N1 C3 N3 . . 107.67(15) ?
N1 C3 C4 . . 126.36(16) ?
N3 C3 C4 . . 125.95(16) ?
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
Cu1 O1 . 1.9987(12) ?
Cu1 O1 2_666 1.9987(12) ?
Cu1 O1W . 2.5405(15) ?
Cu1 N1 . 1.9603(15) ?
Cu1 N1 2_666 1.9603(15) ?
O1 C1 . 1.264(2) ?
O2 C1 . 1.239(2) ?
N1 C2 . 1.363(2) ?
N1 C3 . 1.329(2) ?
N2 N3 . 1.361(2) ?
N2 C2 . 1.310(2) ?
N3 C3 . 1.340(2) ?
C1 C2 . 1.501(2) ?
C3 C4 . 1.481(2) ?
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
N3 H3 O1W 1_556 0.86 2.06 2.822(2) 147.0 yes
N3 H3 N2 2_677 0.86 2.58 3.121(2) 121.9 yes
O1W H1WB O2 2_676 0.85 1.93 2.781(2) 174.9 yes
O1W H1WA O2 1_455 0.85 1.92 2.737(2) 160.4 yes
C4 H4B O1W 1_556 0.96 2.59 3.367(2) 138.6 no
_cod_database_fobs_code 2022992