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#$Date: 2023-04-04 11:50:07 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8107005
loop_
_publ_author_name
'Ding, Rui-Fang'
'Sun, Shan-Shan'
_publ_section_title
;
 Crystal structure of
 diaquabis(2-(3-bromophenyl)-5-carboxy-1H-imidazol-4-carboxylato-κ2 O,N)
 cobalt(II) trihydrate, C22H22Br2CoN4O13
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              785
_journal_page_last               787
_journal_paper_doi               10.1515/ncrs-2015-0267
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C22 H22 Br2 Co N4 O13'
_chemical_formula_sum            'C22 H22 Br2 Co N4 O13'
_chemical_formula_weight         769.19
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.725(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2953(19)
_cell_length_b                   14.9696(19)
_cell_length_c                   12.4221(15)
_cell_measurement_reflns_used    2207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.47
_cell_volume                     2841.0(6)
_computing_cell_refinement       APEX2-2005
_computing_data_collection       APEX2-2005
_computing_data_reduction        'SAINT-2005 '
_computing_molecular_graphics    'SHELXTL-2008 [13]'
_computing_publication_material  'SHELXTL-2008 [13]'
_computing_structure_refinement  'SHELXTL-2008 [13]'
_computing_structure_solution    'SHELXTL-2008 [13]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7112
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  0.6052
_exptl_absorpt_correction_T_min  0.4759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0532P)²+1.4197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                1990
_reflns_number_total             2510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0267_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8107005
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.56399(3) 0.55623(3) -0.13376(3) 0.0758(2) Uani 1 1 d . . .
Co1 Co 0.5000 0.78544(4) 0.2500 0.03357(18) Uani 1 2 d S . .
N1 N 0.60375(15) 0.69270(16) 0.29749(19) 0.0327(6) Uani 1 1 d . . .
N2 N 0.72685(16) 0.62501(16) 0.3453(2) 0.0365(6) Uani 1 1 d . . .
H2 H 0.7755 0.5968 0.3404 0.044 Uiso 1 1 calc R . .
O1 O 0.56182(16) 0.74168(18) 0.57226(17) 0.0546(6) Uani 1 1 d . . .
O2 O 0.49407(14) 0.78621(15) 0.41895(18) 0.0440(5) Uani 1 1 d . . .
O3 O 0.80699(17) 0.59602(18) 0.5494(2) 0.0596(7) Uani 1 1 d . . .
O4 O 0.69693(19) 0.6577(2) 0.6312(2) 0.0644(7) Uani 1 1 d . . .
H4 H 0.6531 0.6868 0.6137 0.097 Uiso 1 1 calc R . .
O1W O 0.59609(16) 0.88331(16) 0.2614(2) 0.0589(7) Uani 1 1 d . . .
H1WC H 0.6257 0.8874 0.3208 0.071 Uiso 1 1 d R . .
H1WD H 0.5972 0.9337 0.2300 0.071 Uiso 1 1 d R . .
O2W O 1.0000 0.6789(3) 0.2500 0.0679(11) Uani 1 2 d S . .
H2W H 0.9825 0.7120 0.3003 0.081 Uiso 1 1 d R . .
O3W O 0.89481(17) 0.54708(16) 0.3312(2) 0.0613(7) Uani 1 1 d . . .
H3WC H 0.8997 0.5483 0.3997 0.074 Uiso 1 1 d R . .
H3WD H 0.9332 0.5780 0.3009 0.074 Uiso 1 1 d R . .
C1 C 0.5519(2) 0.7433(2) 0.4710(3) 0.0391(7) Uani 1 1 d . . .
C2 C 0.61460(19) 0.69307(19) 0.4080(2) 0.0319(7) Uani 1 1 d . . .
C3 C 0.6911(2) 0.6505(2) 0.4387(2) 0.0367(7) Uani 1 1 d . . .
C4 C 0.67322(19) 0.65129(19) 0.2612(2) 0.0325(7) Uani 1 1 d . . .
C5 C 0.7355(2) 0.6320(2) 0.5445(3) 0.0465(8) Uani 1 1 d . . .
C6 C 0.6939(2) 0.6367(2) 0.1487(3) 0.0359(7) Uani 1 1 d . . .
C7 C 0.6300(2) 0.6079(2) 0.0742(3) 0.0407(8) Uani 1 1 d . . .
H7 H 0.5734 0.5969 0.0951 0.049 Uiso 1 1 calc R . .
C8 C 0.6510(2) 0.5956(2) -0.0314(3) 0.0465(8) Uani 1 1 d . . .
C9 C 0.7339(3) 0.6132(3) -0.0657(3) 0.0576(10) Uani 1 1 d . . .
H9 H 0.7466 0.6061 -0.1377 0.069 Uiso 1 1 calc R . .
C10 C 0.7967(3) 0.6412(3) 0.0086(3) 0.0617(11) Uani 1 1 d . . .
H10 H 0.8530 0.6524 -0.0131 0.074 Uiso 1 1 calc R . .
C11 C 0.7780(2) 0.6533(2) 0.1156(3) 0.0505(9) Uani 1 1 d . . .
H11 H 0.8215 0.6724 0.1652 0.061 Uiso 1 1 calc R . .
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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1W Co1 O1W 90.18(15) . 2_655
O1W Co1 O2 89.55(9) . .
O1W Co1 O2 90.00(9) 2_655 .
O1W Co1 O2 90.00(9) . 2_655
O1W Co1 O2 89.55(9) 2_655 2_655
O2 Co1 O2 179.37(12) . 2_655
O1W Co1 N1 85.80(10) . .
O1W Co1 N1 167.69(9) 2_655 .
O2 Co1 N1 78.34(9) . .
O2 Co1 N1 102.07(9) 2_655 .
O1W Co1 N1 167.68(9) . 2_655
O1W Co1 N1 85.80(10) 2_655 2_655
O2 Co1 N1 102.07(9) . 2_655
O2 Co1 N1 78.35(9) 2_655 2_655
N1 Co1 N1 100.41(13) . 2_655
C4 N1 C2 106.3(2) . .
C4 N1 Co1 142.5(2) . .
C2 N1 Co1 108.72(18) . .
C4 N2 C3 108.9(2) . .
C4 N2 H2 125.6 . .
C3 N2 H2 125.6 . .
C1 O2 Co1 116.8(2) . .
C5 O4 H4 109.5 . .
Co1 O1W H1WC 117.1 . .
Co1 O1W H1WD 128.7 . .
H1WC O1W H1WD 108.3 . .
H3WC O3W H3WD 113.7 . .
O2 C1 O1 125.2(3) . 1
O2 C1 O1 125.2(3) . .
O2 C1 C2 116.8(3) . .
O1 C1 C2 118.0(3) 1 .
O1 C1 C2 118.0(3) . .
C3 C2 N1 109.7(3) . .
C3 C2 C1 131.2(3) . .
N1 C2 C1 118.8(3) . .
N2 C3 C2 105.4(3) . .
N2 C3 C5 121.3(3) . .
C2 C3 C5 133.3(3) . .
N1 C4 N2 109.8(3) . .
N1 C4 C6 127.4(3) . .
N2 C4 C6 122.8(3) . .
O3 C5 O4 121.8(3) . .
O3 C5 C3 120.1(3) . .
O4 C5 C3 118.0(3) . .
C7 C6 C11 119.4(3) . .
C7 C6 C4 120.5(3) . .
C11 C6 C4 120.1(3) . .
C8 C7 C6 119.3(3) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 121.8(3) . .
C7 C8 Br1 119.5(3) . .
C9 C8 Br1 118.6(3) . .
C10 C9 C8 118.4(3) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C9 C10 C11 121.2(3) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C6 119.8(3) . .
C10 C11 H11 120.1 . .
C6 C11 H11 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C8 1.891(3) .
Co1 O1W 2.075(2) .
Co1 O1W 2.075(2) 2_655
Co1 O2 2.105(2) .
Co1 O2 2.105(2) 2_655
Co1 N1 2.169(2) .
Co1 N1 2.169(2) 2_655
N1 C4 1.327(4) .
N1 C2 1.375(4) .
N2 C4 1.355(4) .
N2 C3 1.361(4) .
N2 H2 0.8600 .
O1 C1 1.260(4) .
O2 C1 1.248(4) .
O3 C5 1.217(4) .
O4 C5 1.310(4) .
O4 H4 0.8200 .
O1W H1WC 0.8500 .
O1W H1WD 0.8499 .
O2W H2W 0.8499 .
O3W H3WC 0.8504 .
O3W H3WD 0.8498 .
C1 O1 1.260(4) 1
C1 C2 1.473(4) .
C2 C3 1.371(4) .
C3 C5 1.476(5) .
C4 C6 1.463(4) .
C6 C7 1.383(4) .
C6 C11 1.391(5) .
C7 C8 1.377(5) .
C7 H7 0.9300 .
C8 C9 1.381(5) .
C9 C10 1.366(6) .
C9 H9 0.9300 .
C10 C11 1.385(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WD O3W 0.85 1.87 2.714(3) 176.0 4_655
O1W H1WC O3 0.85 1.89 2.736(3) 176.3 7_666
O2W H2W O1 0.85 1.88 2.717(3) 166.0 7_666
O4 H4 O1 0.82 1.68 2.498(4) 176.5 1
N2 H2 O3W 0.86 1.98 2.834(3) 172.7 1
O3W H3WD O2W 0.85 1.95 2.767(4) 162.1 1
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1W Co1 N1 C4 -74.2(3) . . . .
O1W Co1 N1 C4 -145.5(4) 2_655 . . .
O2 Co1 N1 C4 -164.6(3) . . . .
O2 Co1 N1 C4 14.9(3) 2_655 . . .
N1 Co1 N1 C4 95.0(3) 2_655 . . .
O1W Co1 N1 C2 84.00(19) . . . .
O1W Co1 N1 C2 12.8(6) 2_655 . . .
O2 Co1 N1 C2 -6.41(17) . . . .
O2 Co1 N1 C2 173.10(18) 2_655 . . .
N1 Co1 N1 C2 -106.73(19) 2_655 . . .
O1W Co1 O2 C1 -80.3(2) . . . .
O1W Co1 O2 C1 -170.5(2) 2_655 . . .
N1 Co1 O2 C1 5.5(2) . . . .
N1 Co1 O2 C1 103.8(2) 2_655 . . .
Co1 O2 C1 O1 174.8(3) . . . 1
Co1 O2 C1 O1 174.8(3) . . . .
Co1 O2 C1 C2 -3.3(4) . . . .
O1 O1 C1 O2 0.0(11) 1 . . .
O1 O1 C1 C2 0.0(10) 1 . . .
C4 N1 C2 C3 -0.7(3) . . . .
Co1 N1 C2 C3 -167.1(2) . . . .
C4 N1 C2 C1 173.5(3) . . . .
Co1 N1 C2 C1 7.1(3) . . . .
O2 C1 C2 C3 169.7(3) . . . .
O1 C1 C2 C3 -8.5(5) 1 . . .
O1 C1 C2 C3 -8.5(5) . . . .
O2 C1 C2 N1 -3.0(4) . . . .
O1 C1 C2 N1 178.8(3) 1 . . .
O1 C1 C2 N1 178.8(3) . . . .
C4 N2 C3 C2 -0.2(3) . . . .
C4 N2 C3 C5 -179.2(3) . . . .
N1 C2 C3 N2 0.5(3) . . . .
C1 C2 C3 N2 -172.7(3) . . . .
N1 C2 C3 C5 179.3(3) . . . .
C1 C2 C3 C5 6.1(6) . . . .
C2 N1 C4 N2 0.5(3) . . . .
Co1 N1 C4 N2 159.1(2) . . . .
C2 N1 C4 C6 -177.6(3) . . . .
Co1 N1 C4 C6 -19.0(5) . . . .
C3 N2 C4 N1 -0.2(3) . . . .
C3 N2 C4 C6 178.0(3) . . . .
N2 C3 C5 O3 2.5(5) . . . .
C2 C3 C5 O3 -176.1(3) . . . .
N2 C3 C5 O4 -179.4(3) . . . .
C2 C3 C5 O4 2.0(5) . . . .
N1 C4 C6 C7 -44.7(4) . . . .
N2 C4 C6 C7 137.4(3) . . . .
N1 C4 C6 C11 134.2(3) . . . .
N2 C4 C6 C11 -43.7(4) . . . .
C11 C6 C7 C8 0.4(5) . . . .
C4 C6 C7 C8 179.3(3) . . . .
C6 C7 C8 C9 -1.5(5) . . . .
C6 C7 C8 Br1 -180.0(2) . . . .
C7 C8 C9 C10 1.8(6) . . . .
Br1 C8 C9 C10 -179.7(3) . . . .
C8 C9 C10 C11 -1.0(6) . . . .
C9 C10 C11 C6 -0.1(6) . . . .
C7 C6 C11 C10 0.4(5) . . . .
C4 C6 C11 C10 -178.6(3) . . . .
