The crystal structure of (4-hydroxybenzenesulfonate)-k1 O-6,6′-((1E,1′E)- (ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene)) bis(2-methoxyphenol)-κ2 N,N,μ 2 O,O,κ2 O, O)-(methanol)-cobalt(II) sodium(I), C25H27CoN2NaO9S
Zhang, Shaoliang; Wang, Yanlan; Li, Shanshan; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 899–901; doi:10.1515/ncrs-2023-0264

data_8107595
_publ_section_title
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 The crystal structure of (4-hydroxybenzenesulfonate)-k1
 O-6,6&#x2032;-((1E,1&#x2032;E)-
 (ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))
 bis(2-methoxyphenol)-\k2 N,N,\m 2 O,O,\k2 O, O)-(methanol)-cobalt(II)
 sodium(I), C25H27CoN2NaO9S
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_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              899
_journal_page_last               901
_journal_paper_doi               10.1515/ncrs-2023-0264
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C25 H27 Co N2 Na O9 S'
_chemical_formula_weight         613.46
_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   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.530(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8169(11)
_cell_length_b                   7.9965(7)
_cell_length_c                   25.597(2)
_cell_measurement_reflns_used    3535
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.294
_cell_measurement_theta_min      3.0045
_cell_volume                     2622.5(4)
_computing_cell_refinement       SMART[1]
_computing_data_collection       SMART[1]
_computing_data_reduction        SMART[1]
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)[2]'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)[2]'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)[2]'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)[2]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12200
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.219
_diffrn_source                   'fine-focus sealed'
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.865
_exptl_transmission_factor_min   0.777
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0636P)^2^+2.6381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3106
_reflns_number_total             4625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0264_suppl_001.cif
_cod_data_source_block           g
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107595
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2014-3
_shelx_res_checksum              29875
_shelx_hkl_checksum              65893
_publcif_funding_html
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