#------------------------------------------------------------------------------
#$Date: 2023-08-31 02:05:52 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713842.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713842
loop_
_publ_author_name
'Chang, Wen-Chieh'
'Du, Wan-Ting'
'Lin, Yi-Xuan'
'Jhang, Ruei-Lin'
'Hsieh, Chung-Hung'
_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/[σ²(Fo²)+(0.0431P)²+0.8480P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.2138(2) 0.5681(3) 0.21260(14) 0.0248(5) Uani 1 1 d . . .
C7 C 0.1337(2) 0.6777(3) 0.16398(15) 0.0293(6) Uani 1 1 d . . .
H7 H 0.0566 0.6896 0.1715 0.035 Uiso 1 1 calc R . .
C6 C 0.1644(2) 0.7699(3) 0.10487(16) 0.0356(6) Uani 1 1 d . . .
H6 H 0.1088 0.8448 0.0724 0.043 Uiso 1 1 calc R . .
C5 C 0.2760(2) 0.7530(3) 0.09293(16) 0.0372(7) Uani 1 1 d . . .
H5 H 0.2969 0.8149 0.0518 0.045 Uiso 1 1 calc R . .
C4 C 0.3566(2) 0.6459(4) 0.14101(18) 0.0413(7) Uani 1 1 d . . .
H4 H 0.4336 0.6350 0.1332 0.050 Uiso 1 1 calc R . .
C3 C 0.3268(2) 0.5535(3) 0.20084(16) 0.0342(6) Uani 1 1 d . . .
H3 H 0.3835 0.4804 0.2338 0.041 Uiso 1 1 calc R . .
C8 C 0.17920(19) 0.5949(3) 0.37174(14) 0.0240(5) Uani 1 1 d . . .
C9 C 0.2169(2) 0.7550(3) 0.36936(16) 0.0324(6) Uani 1 1 d . . .
H9 H 0.2393 0.7928 0.3230 0.039 Uiso 1 1 calc R . .
C10 C 0.2224(2) 0.8608(3) 0.43389(17) 0.0379(7) Uani 1 1 d . . .
H10 H 0.2479 0.9708 0.4314 0.046 Uiso 1 1 calc R . .
C11 C 0.1911(2) 0.8071(3) 0.50149(17) 0.0371(7) Uani 1 1 d . . .
H11 H 0.1948 0.8799 0.5456 0.045 Uiso 1 1 calc R . .
C12 C 0.1542(2) 0.6473(4) 0.50514(16) 0.0361(7) Uani 1 1 d . . .
H12 H 0.1334 0.6096 0.5521 0.043 Uiso 1 1 calc R . .
C13 C 0.1476(2) 0.5426(3) 0.44066(15) 0.0322(6) Uani 1 1 d . . .
H13 H 0.1211 0.4332 0.4432 0.039 Uiso 1 1 calc R . .
C14 C 0.2943(2) 0.3126(3) 0.32911(15) 0.0266(6) Uani 1 1 d . . .
C15 C 0.3840(2) 0.3484(4) 0.39931(18) 0.0436(7) Uani 1 1 d . . .
H15 H 0.3793 0.4449 0.4294 0.052 Uiso 1 1 calc R . .
C16 C 0.4808(3) 0.2439(5) 0.4258(2) 0.0607(10) Uani 1 1 d . . .
H16 H 0.5421 0.2692 0.4740 0.073 Uiso 1 1 calc R . .
C17 C 0.4885(3) 0.1047(4) 0.3829(2) 0.0557(9) Uani 1 1 d . . .
H17 H 0.5551 0.0338 0.4013 0.067 Uiso 1 1 calc R . .
C18 C 0.4004(3) 0.0670(4) 0.3132(2) 0.0461(8) Uani 1 1 d . . .
H18 H 0.4062 -0.0293 0.2832 0.055 Uiso 1 1 calc R . .
C19 C 0.3028(2) 0.1700(3) 0.28675(18) 0.0361(7) Uani 1 1 d . . .
H19 H 0.2411 0.1426 0.2391 0.043 Uiso 1 1 calc R . .
Co1 Co 0.0000 0.29966(6) 0.2500 0.03235(18) Uani 1 2 d S . .
C1 C -0.0080(7) 0.1905(11) 0.3266(5) 0.027(3) Uiso 0.50 1 d P A 1
O1 O 0.002(3) 0.112(4) 0.3837(12) 0.053(4) Uani 0.50 1 d P A 1
N1 N 0.0045(6) 0.1984(9) 0.3441(5) 0.023(2) Uiso 0.50 1 d P A 2
O1' O 0.000(3) 0.126(3) 0.4045(12) 0.042(3) Uani 0.50 1 d P A 2
P1 P 0.16560(5) 0.44801(8) 0.28856(4) 0.02311(18) Uani 1 1 d . A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 C2 C3 118.4(2) . . ?
C7 C2 P1 118.51(18) . . ?
C3 C2 P1 123.07(19) . . ?
C6 C7 C2 121.1(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C9 C8 C13 118.4(2) . . ?
C9 C8 P1 123.75(19) . . ?
C13 C8 P1 117.85(19) . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C19 118.6(2) . . ?
C15 C14 P1 122.8(2) . . ?
C19 C14 P1 118.56(19) . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C1 Co1 C1 112.6(6) 2 . ?
C1 Co1 N1 7.9(4) 2 2 ?
C1 Co1 N1 118.6(3) . 2 ?
C1 Co1 N1 118.6(3) 2 . ?
C1 Co1 N1 7.9(4) . . ?
N1 Co1 N1 125.1(4) 2 . ?
C1 Co1 P1 107.4(3) 2 . ?
C1 Co1 P1 107.8(3) . . ?
N1 Co1 P1 108.8(2) 2 . ?
N1 Co1 P1 100.4(2) . . ?
C1 Co1 P1 107.8(3) 2 2 ?
C1 Co1 P1 107.4(3) . 2 ?
N1 Co1 P1 100.4(2) 2 2 ?
N1 Co1 P1 108.8(2) . 2 ?
P1 Co1 P1 113.95(4) . 2 ?
O1 C1 Co1 171.3(16) . . ?
O1' N1 Co1 175.7(14) . . ?
C8 P1 C2 102.72(11) . . ?
C8 P1 C14 102.53(11) . . ?
C2 P1 C14 101.93(11) . . ?
C8 P1 Co1 117.82(8) . . ?
C2 P1 Co1 119.74(8) . . ?
C14 P1 Co1 109.73(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C7 1.390(3) . ?
C2 C3 1.396(3) . ?
C2 P1 1.833(2) . ?
C7 C6 1.383(4) . ?
C7 H7 0.9500 . ?
C6 C5 1.382(4) . ?
C6 H6 0.9500 . ?
C5 C4 1.375(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.388(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C8 C9 1.383(4) . ?
C8 C13 1.393(3) . ?
C8 P1 1.830(2) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 C19 1.388(4) . ?
C14 P1 1.838(2) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
Co1 C1 1.605(9) 2 ?
Co1 C1 1.605(9) . ?
Co1 N1 1.793(8) 2 ?
Co1 N1 1.793(8) . ?
Co1 P1 2.2213(6) . ?
Co1 P1 2.2213(6) 2 ?
C1 O1 1.14(3) . ?
N1 O1' 1.20(3) . ?
