#------------------------------------------------------------------------------
#$Date: 2022-10-20 11:40:58 +0300 (Thu, 20 Oct 2022) $
#$Revision: 278653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105904.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_8105904
loop_
_publ_author_name
'Yin, Chonglan'
'Jiang, Wei'
'Dai, Jihong'
_publ_section_title
;
 Crystal structure of
 poly[μ2-1,4-bis((1H-imidazol-1-yl)methyl)benzene-κ2
 N:N&#x2032;)-(\m2-4-sulfidobenzoate-\k2 O:S)cobalt(II)] dihydrate,
 C42H44Co2N8O7S2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              959
_journal_page_last               960
_journal_paper_doi               10.1515/ncrs-2019-0175
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C42 H36 Co2 N8 O4 S2, 2(H2 O), 2(H2 O0.5)'
_chemical_formula_sum            'C42 H44 Co2 N8 O7 S2'
_chemical_formula_weight         954.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 101.315(7)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.3941(6)
_cell_length_b                   15.3043(14)
_cell_length_c                   9.7831(7)
_cell_measurement_reflns_used    2782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8585
_cell_measurement_theta_min      2.9480
_cell_volume                     1085.55(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -55.00   56.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -19.0000   30.0000 111

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   31.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -57.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega   40.00   90.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  178.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega  -22.00    5.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  -99.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   15.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  -99.0000 -180.0000 30
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0377104000
_diffrn_orient_matrix_UB_12      0.0322650000
_diffrn_orient_matrix_UB_13      -0.0096693000
_diffrn_orient_matrix_UB_21      -0.0339034000
_diffrn_orient_matrix_UB_22      -0.0344436000
_diffrn_orient_matrix_UB_23      0.0018929000
_diffrn_orient_matrix_UB_31      0.0085145000
_diffrn_orient_matrix_UB_32      0.0050357000
_diffrn_orient_matrix_UB_33      0.0741294000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12109
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         5.104
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4902
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0392
_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/[σ²(Fo²)+(0.0287P)²+0.2657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                4510
_reflns_number_total             4902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0175_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1085.56(15)
_cod_database_code               8105904
_chemical_oxdiff_formula         'C H O N Mn'
_chemical_oxdiff_usercomment     TC-Mn
_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_max   0.890
_shelx_estimated_absorpt_t_min   0.803
_reflns_odcompleteness_completeness 98.02
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.90(2)
 0.10(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O4-H4A = O4-H4B
 0.85 with sigma of 0.01
 H4A-H4B
 1.533 with sigma of 0.01
 O1B-H1BB = O1B-H1BA
 0.85 with sigma of 0.01
4. Others
 Fixed Sof: O4(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C18(H18A,H18B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.40973(6) 0.26321(4) 0.51084(4) 0.03170(13) Uani 1 1 d . . . . .
S1 S 0.15938(12) 0.26256(12) 0.61956(7) 0.0483(2) Uani 1 1 d . . . . .
O1 O 0.2776(3) 0.24359(17) 1.3156(2) 0.0378(7) Uani 1 1 d . . . . .
O2 O 0.5713(3) 0.2552(3) 1.3062(2) 0.0443(7) Uani 1 1 d . . . . .
N1 N 0.5383(5) 0.3794(2) 0.5554(3) 0.0330(8) Uani 1 1 d . . . . .
N2 N 0.7451(5) 0.4835(2) 0.6030(3) 0.0372(8) Uani 1 1 d . . . . .
N3 N 1.3485(5) 0.5445(2) 1.2823(4) 0.0465(9) Uani 1 1 d . . . . .
N4 N 1.4356(5) 0.6614(2) 1.4064(3) 0.0372(9) Uani 1 1 d . . . . .
C1 C 0.4073(5) 0.2466(2) 1.2456(3) 0.0327(9) Uani 1 1 d . . . . .
C2 C 0.3547(5) 0.2437(2) 1.0913(3) 0.0323(9) Uani 1 1 d . . . . .
C3 C 0.4751(5) 0.2725(4) 1.0090(3) 0.0387(9) Uani 1 1 d . . . . .
H3 H 0.594587 0.288633 1.050258 0.046 Uiso 1 1 calc R . . . .
C4 C 0.4188(5) 0.2776(3) 0.8654(3) 0.0416(11) Uani 1 1 d . . . . .
H4 H 0.500865 0.297706 0.811652 0.050 Uiso 1 1 calc R . . . .
C5 C 0.2412(5) 0.2530(3) 0.8003(3) 0.0385(9) Uani 1 1 d . . . . .
C6 C 0.1238(6) 0.2202(3) 0.8838(4) 0.0455(10) Uani 1 1 d . . . . .
H6 H 0.006833 0.200482 0.842597 0.055 Uiso 1 1 calc R . . . .
C7 C 0.1797(6) 0.2169(3) 1.0268(4) 0.0445(10) Uani 1 1 d . . . . .
H7 H 0.098503 0.196287 1.080928 0.053 Uiso 1 1 calc R . . . .
C8 C 0.7059(6) 0.4049(3) 0.5468(4) 0.0381(10) Uani 1 1 d . . . . .
H8 H 0.787135 0.371909 0.506338 0.046 Uiso 1 1 calc R . . . .
C9 C 0.5945(6) 0.5104(3) 0.6520(5) 0.0477(11) Uani 1 1 d . . . . .
H9 H 0.581294 0.563028 0.696574 0.057 Uiso 1 1 calc R . . . .
C10 C 0.4687(6) 0.4465(3) 0.6237(5) 0.0431(10) Uani 1 1 d . . . . .
H10 H 0.352467 0.447395 0.646525 0.052 Uiso 1 1 calc R . . . .
C11 C 0.9251(6) 0.5271(3) 0.6275(5) 0.0493(11) Uani 1 1 d . . . . .
H11A H 0.907062 0.589127 0.608931 0.059 Uiso 1 1 calc R . . . .
H11B H 0.997458 0.504134 0.562965 0.059 Uiso 1 1 calc R . . . .
C12 C 1.0302(6) 0.5148(3) 0.7743(4) 0.0400(9) Uani 1 1 d . . . . .
C13 C 1.1818(7) 0.5665(3) 0.8258(5) 0.0484(12) Uani 1 1 d . . . . .
H13 H 1.214998 0.610958 0.770808 0.058 Uiso 1 1 calc R . . . .
C14 C 1.2843(7) 0.5527(3) 0.9579(5) 0.0581(13) Uani 1 1 d . . . . .
H14 H 1.387227 0.587293 0.989879 0.070 Uiso 1 1 calc R . . . .
C15 C 1.2370(7) 0.4889(3) 1.0427(4) 0.0486(11) Uani 1 1 d . . . . .
C16 C 1.0881(8) 0.4384(3) 0.9930(5) 0.0629(13) Uani 1 1 d . . . . .
H16 H 1.054081 0.395047 1.049569 0.075 Uiso 1 1 calc R . . . .
C17 C 0.9858(7) 0.4499(3) 0.8601(5) 0.0599(13) Uani 1 1 d . . . . .
H17 H 0.885687 0.413550 0.828078 0.072 Uiso 1 1 calc R . . . .
C18 C 1.3526(8) 0.4707(3) 1.1863(5) 0.0641(14) Uani 1 1 d . . . . .
H18A H 1.306309 0.418741 1.224566 0.077 Uiso 1 1 calc R . . . .
H18B H 1.479077 0.459606 1.177843 0.077 Uiso 1 1 calc R . . . .
C19 C 1.4856(6) 0.6006(3) 1.3251(4) 0.0426(10) Uani 1 1 d . . . . .
H19 H 1.601040 0.597507 1.300962 0.051 Uiso 1 1 calc R . . . .
C20 C 1.2026(7) 0.5703(4) 1.3384(5) 0.0551(13) Uani 1 1 d . . . . .
H20 H 1.087245 0.543865 1.325628 0.066 Uiso 1 1 calc R . . . .
C21 C 1.2581(7) 0.6416(3) 1.4160(5) 0.0471(12) Uani 1 1 d . . . . .
H21 H 1.186899 0.672503 1.467981 0.057 Uiso 1 1 calc R . . . .
O1B O 0.9095(5) 0.3303(4) 0.2675(5) 0.0887(14) Uani 1 1 d D . . . .
H1BA H 1.009(6) 0.302(5) 0.270(9) 0.133 Uiso 1 1 d DR . . . .
H1BB H 0.829(8) 0.294(4) 0.280(8) 0.133 Uiso 1 1 d DR . . . .
O4 O 0.7901(15) 0.4929(6) 0.1918(13) 0.090(3) Uani 0.5 1 d D . P . .
H4A H 0.829(12) 0.446(3) 0.236(6) 0.135 Uiso 1 1 d DR . . . .
H4B H 0.764(12) 0.501(5) 0.104(3) 0.135 Uiso 1 1 d DR . . . .
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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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
O1 Co1 S1 98.89(7) 1_554 .
O1 Co1 N1 117.44(12) 1_554 .
O1 Co1 N4 113.81(12) 1_554 2_747
N1 Co1 S1 106.85(11) . .
N4 Co1 S1 104.80(11) 2_747 .
N4 Co1 N1 112.89(13) 2_747 .
C5 S1 Co1 108.35(12) . .
C1 O1 Co1 103.2(2) . 1_556
C8 N1 Co1 130.9(3) . .
C8 N1 C10 104.7(4) . .
C10 N1 Co1 123.7(3) . .
C8 N2 C9 107.0(4) . .
C8 N2 C11 126.6(4) . .
C9 N2 C11 125.8(4) . .
C19 N3 C18 125.8(4) . .
C19 N3 C20 107.5(4) . .
C20 N3 C18 126.6(4) . .
C19 N4 Co1 125.7(3) . 2_757
C19 N4 C21 105.7(4) . .
C21 N4 Co1 128.5(3) . 2_757
O1 C1 C2 117.9(3) . .
O2 C1 O1 120.5(3) . .
O2 C1 C2 121.5(3) . .
C3 C2 C1 120.8(3) . .
C3 C2 C7 118.6(3) . .
C7 C2 C1 120.4(3) . .
C2 C3 C4 120.5(3) . .
C3 C4 C5 121.1(3) . .
C4 C5 S1 123.0(3) . .
C4 C5 C6 117.9(3) . .
C6 C5 S1 119.1(3) . .
C7 C6 C5 120.6(4) . .
C6 C7 C2 121.2(3) . .
N1 C8 N2 111.9(4) . .
C10 C9 N2 106.8(4) . .
C9 C10 N1 109.5(4) . .
N2 C11 C12 112.4(3) . .
C13 C12 C11 120.3(4) . .
C17 C12 C11 122.1(4) . .
C17 C12 C13 117.5(4) . .
C14 C13 C12 120.7(4) . .
C15 C14 C13 121.2(4) . .
C14 C15 C18 121.8(4) . .
C16 C15 C14 118.3(4) . .
C16 C15 C18 119.8(5) . .
C15 C16 C17 121.4(4) . .
C12 C17 C16 120.8(4) . .
N3 C18 C15 111.8(4) . .
N4 C19 N3 110.9(4) . .
C21 C20 N3 106.5(4) . .
C20 C21 N4 109.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 S1 2.3088(9) .
Co1 O1 1.990(2) 1_554
Co1 N1 2.023(3) .
Co1 N4 2.007(4) 2_747
S1 C5 1.759(3) .
O1 C1 1.284(4) .
O2 C1 1.248(4) .
N1 C8 1.318(6) .
N1 C10 1.379(5) .
N2 C8 1.331(5) .
N2 C9 1.359(6) .
N2 C11 1.466(5) .
N3 C18 1.472(5) .
N3 C19 1.332(6) .
N3 C20 1.362(6) .
N4 C19 1.323(5) .
N4 C21 1.369(7) .
C1 C2 1.484(4) .
C2 C3 1.384(5) .
C2 C7 1.386(5) .
C3 C4 1.386(5) .
C4 C5 1.394(5) .
C5 C6 1.397(5) .
C6 C7 1.380(5) .
C9 C10 1.340(6) .
C11 C12 1.505(6) .
C12 C13 1.384(6) .
C12 C17 1.381(6) .
C13 C14 1.380(7) .
C14 C15 1.370(7) .
C15 C16 1.355(7) .
C15 C18 1.520(6) .
C16 C17 1.381(7) .
C20 C21 1.346(7) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(2)
2 0.10(2)
