Crystal structure of poly[μ2-1,4-bis((1H-imidazol-1-yl)methyl)benzene-κ2 N:N′)-(μ2-4-sulfidobenzoate-κ2 O:S)cobalt(II)] dihydrate, C42H44Co2N8O7S2
Yin, Chonglan; Jiang, Wei; Dai, Jihong; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 959–960; doi:10.1515/ncrs-2019-0175

data_8105904
_publ_section_title
;
 Crystal structure of
 poly[\m2-1,4-bis((1H-imidazol-1-yl)methyl)benzene-\k2
 N:N&#x2032;)-(\m2-4-sulfidobenzoate-\k2 O:S)cobalt(II)] dihydrate,
 C42H44Co2N8O7S2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur 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
;
  1 omega  -55.00   56.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -19.0000   30.0000 111

  2 omega    4.00   31.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  -57.0000  -30.0000 27

  3 omega   40.00   90.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.2642  178.0000  -90.0000 50

  4 omega  -22.00    5.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8892  -99.0000   30.0000 27

  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       '\w 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/[\s^2^(Fo^2^)+(0.0287P)^2^+0.2657P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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
;
;