Crystal structure of catena-poly-{diaqua-bis[μ-(((4-chlorophenyl)sulfonyl)glycinato-κO)](μ 2-4, 4′-bipyridine-κ 2 N:N′)cobalt(II)} dihydrate, C26H30Cl2CoN4O12S2
Chen, Xiao-Miao; Liu, Zheng-Jun; Liu, Qing; Zhang, Yu-Tao; He, Xue; Deng, Yun; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1141–1143; doi:10.1515/ncrs-2023-0364

data_8107685
_publ_section_title
;
 Crystal structure of
 catena-poly-{diaqua-bis[\m-(((4-chlorophenyl)sulfonyl)glycinato-\kO)](\m
 2-4, 4&#x2032;-bipyridine-\k 2 N:N&#x2032;)cobalt(II)} dihydrate,
 C26H30Cl2CoN4O12S2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1141
_journal_page_last               1143
_journal_paper_doi               10.1515/ncrs-2023-0364
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C26 H26 Cl2 Co N4 O10 S2, 2(H2 O)'
_chemical_formula_sum            'C26 H30 Cl2 Co N4 O12 S2'
_chemical_formula_weight         784.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 114.3130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4094(5)
_cell_length_b                   14.2343(6)
_cell_length_c                   11.6775(4)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.522
_cell_measurement_theta_min      3.444
_cell_volume                     1728.28(12)
_computing_cell_refinement       'SAINT V8.38A [1]'
_computing_data_reduction        'SAINT V8.38A [1]'
_computing_molecular_graphics    'Olex2 1.3 [2]'
_computing_publication_material  'Olex2 1.3 [2]'
_computing_structure_refinement  'SHELXL 2019/2 [4]'
_computing_structure_solution    'SHELXT 2018/2 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26660
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         3.444
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.7503.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.432
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0501P)^2^+1.1730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3446
_reflns_number_total             3972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0364_suppl_001.cif
_cod_data_source_block           111
_cod_database_code               8107685
_olex2_refinement_description
;
1. 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
2.a Free rotating group:
 O6(H6A,H6B)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;