Crystal structure of tetraaqua-bis(((4-chlorophenyl)sulfonyl)glycinato-κO)cobalt(II) dihydrate, C16H26Cl2CoN2O14S2
Liu, Zheng-Jun; Chen, Xiao-Miao; Wu, Qiang; Zhang, Yu-Tao; Zhou, Wu-Chao; Wei, Li; Zhao, Ying-Xian; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 1149–1151; doi:10.1515/ncrs-2023-0370

data_8107687
_publ_section_title
;
 Crystal&#x00A0;structure of
 tetraaqua-bis(((4-chlorophenyl)sulfonyl)glycinato-\kO)cobalt(II)
 dihydrate, C16H26Cl2CoN2O14S2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1149
_journal_page_last               1151
_journal_paper_doi               10.1515/ncrs-2023-0370
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C16 H22 Cl2 Co N2 O12 S2, 2(H2 O)'
_chemical_formula_sum            'C16 H26 Cl2 Co N2 O14 S2'
_chemical_formula_weight         664.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 96.880(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3261(4)
_cell_length_b                   39.755(2)
_cell_length_c                   6.2518(4)
_cell_measurement_reflns_used    1895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5370
_cell_measurement_theta_min      3.8520
_cell_volume                     1314.22(15)
_computing_cell_refinement       'SAINT V8.38A [1]'
_computing_data_reduction        'SAINT V8.38A [1]'
_computing_molecular_graphics    'Olex2 [2]'
_computing_publication_material  'Olex2 [2]'
_computing_structure_refinement  'ShelXL [4]'
_computing_structure_solution    'ShelXT [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5576
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.367
_diffrn_reflns_theta_min         3.439
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76968
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pinkish
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0336P)^2^+1.0314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2534
_reflns_number_total             3001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0370_suppl_001.cif
_cod_data_source_block           111
_cod_original_cell_volume        1314.21(15)
_cod_database_code               8107687
_shelx_estimated_absorpt_t_max   0.829
_shelx_estimated_absorpt_t_min   0.613
_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:
 O7(H7C,H7D)
2.b Rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
2.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
;