Crystal structure of tris(μ2-2-(pyridin-2-yl)ethan-1-olato-κ3 N,O:O)-trithiocyanato-κN-dicobalt(III), C24H24Co2N6O3S3
Yanfei, Wang; Nana, Liu; Qingyun, Liu; Liguo, Yang; Aimin, Wei; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 233–234; doi:10.1515/ncrs-2017-0235

data_8106109
_publ_section_title
;
 Crystal structure of tris(\m2-2-(pyridin-2-yl)ethan-1-olato-\k3
 N,O:O)-trithiocyanato-\kN-dicobalt(III), C24H24Co2N6O3S3
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              233
_journal_page_last               234
_journal_paper_doi               10.1515/ncrs-2017-0235
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C24 H24 Co2 N6 O3 S3'
_chemical_formula_weight         658.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.2000(10)
_cell_angle_beta                 84.7140(10)
_cell_angle_gamma                89.519(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5658(9)
_cell_length_b                   11.1693(11)
_cell_length_c                   11.7054(14)
_cell_measurement_reflns_used    1976
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.099
_cell_measurement_theta_min      2.6945
_cell_volume                     1351.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7197
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.7639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                3056
_reflns_number_total             4702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0235_suppl.cif
_cod_data_source_block           100125a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106109