Phosphine/Thiolate Containing Dinitrosyl Cobalt Complexes (DNCCs): Synthesis, Characterization, Interconversion, X-ray Diffraction Identification, and Its NO Releasing
Chang, Wen-Chieh; Du, Wan-Ting; Lin, Yi-Xuan; Jhang, Ruei-Lin; Hsieh, Chung-Hung; Dalton Transactions  (2023) –; doi:10.1039/D3DT01681A

data_7713842
_publ_section_title
;
 Phosphine/Thiolate Containing Dinitrosyl Cobalt Complexes (DNCCs):
 Synthesis, Characterization, Interconversion, X-ray Diffraction
 Identification, and Its NO Releasing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01681A
_journal_year                    2023
_chemical_formula_moiety         'C37 H30 Co N O2 P2'
_chemical_formula_sum            'C37 H30 Co N O2 P2'
_chemical_formula_weight         641.49
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-13 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.191(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6879(3)
_cell_length_b                   8.1606(3)
_cell_length_c                   17.0513(6)
_cell_measurement_reflns_used    4168
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.48
_cell_volume                     1561.85(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2'
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10581
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.8206
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.8480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2214
_reflns_number_total             2772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01681a2.cif
_cod_data_source_block           ch17594
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7713842