#------------------------------------------------------------------------------
#$Date: 2023-08-31 02:05:52 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713841.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_7713841
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_sum            'C24 H20 Co N2 O2 P S'
_chemical_formula_weight         490.38
_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-2014/7
_audit_update_record
;
2018-09-13 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.6725(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7624(3)
_cell_length_b                   25.1828(7)
_cell_length_c                   10.4527(3)
_cell_measurement_reflns_used    12760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      1.617
_cell_volume                     2296.29(12)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS COLLECT'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12760
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.617
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0413
_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/[σ²(Fo²)+(0.0564P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3275
_reflns_number_total             5257
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01681a2.cif
_cod_data_source_block           ic17462
_cod_original_cell_volume        2296.28(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713841
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.946
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.64662(4) 0.16557(2) 0.20810(4) 0.03471(14) Uani 1 1 d . . . . .
S1 S 0.89376(8) 0.13845(3) 0.30325(9) 0.0440(2) Uani 1 1 d . . . . .
P1 P 0.58454(8) 0.09734(3) 0.30973(7) 0.03153(18) Uani 1 1 d . . . . .
N1 N 0.5410(3) 0.15276(9) 0.0350(3) 0.0413(6) Uani 1 1 d . . . . .
N2 N 0.6252(3) 0.21911(9) 0.2886(3) 0.0407(6) Uani 1 1 d . . . . .
O1 O 0.4379(3) 0.14547(9) -0.0766(2) 0.0603(6) Uani 1 1 d . . . . .
O2 O 0.5952(3) 0.25250(9) 0.3486(3) 0.0622(6) Uani 1 1 d . . . . .
C1 C 1.0040(3) 0.18948(11) 0.2789(3) 0.0368(7) Uani 1 1 d . . . . .
C2 C 1.1565(3) 0.19422(12) 0.3771(3) 0.0449(7) Uani 1 1 d . . . . .
H2 H 1.1968 0.1721 0.4595 0.054 Uiso 1 1 calc R U . . .
C3 C 1.2514(4) 0.23066(13) 0.3573(4) 0.0539(9) Uani 1 1 d . . . . .
H3 H 1.3558 0.2334 0.4262 0.065 Uiso 1 1 calc R U . . .
C4 C 1.1954(4) 0.26304(13) 0.2383(4) 0.0550(9) Uani 1 1 d . . . . .
H4 H 1.2611 0.2876 0.2241 0.066 Uiso 1 1 calc R U . . .
C5 C 1.0422(4) 0.25942(12) 0.1397(4) 0.0506(8) Uani 1 1 d . . . . .
H5 H 1.0026 0.2817 0.0576 0.061 Uiso 1 1 calc R U . . .
C6 C 0.9467(3) 0.22333(11) 0.1606(3) 0.0412(7) Uani 1 1 d . . . . .
H6 H 0.8414 0.2216 0.0937 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6830(3) 0.03543(10) 0.3131(3) 0.0320(6) Uani 1 1 d . . . . .
C8 C 0.6798(3) 0.01774(11) 0.1854(3) 0.0435(7) Uani 1 1 d . . . . .
H8 H 0.6281 0.0379 0.1002 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7518(4) -0.02901(12) 0.1832(4) 0.0504(8) Uani 1 1 d . . . . .
H9 H 0.7482 -0.0413 0.0958 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8290(3) -0.05815(12) 0.3066(4) 0.0514(9) Uani 1 1 d . . . . .
H10 H 0.8789 -0.0902 0.3043 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8337(3) -0.04076(11) 0.4332(4) 0.0500(8) Uani 1 1 d . . . . .
H11 H 0.8871 -0.0608 0.5183 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7606(3) 0.00613(10) 0.4368(3) 0.0393(7) Uani 1 1 d . . . . .
H12 H 0.7640 0.0181 0.5243 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3825(3) 0.08005(10) 0.2216(3) 0.0329(6) Uani 1 1 d . . . . .
C14 C 0.3316(3) 0.02986(12) 0.2350(3) 0.0417(7) Uani 1 1 d . . . . .
H14 H 0.4037 0.0024 0.2819 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1764(4) 0.01969(13) 0.1802(3) 0.0487(8) Uani 1 1 d . . . . .
H15 H 0.1426 -0.0147 0.1905 0.058 Uiso 1 1 calc R U . . .
C16 C 0.0713(4) 0.05850(15) 0.1116(3) 0.0534(9) Uani 1 1 d . . . . .
H16 H -0.0351 0.0512 0.0753 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1197(3) 0.10821(13) 0.0951(3) 0.0480(8) Uani 1 1 d . . . . .
H17 H 0.0461 0.1350 0.0458 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2743(3) 0.11969(12) 0.1496(3) 0.0396(7) Uani 1 1 d . . . . .
H18 H 0.3068 0.1542 0.1384 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6253(3) 0.11083(10) 0.4944(3) 0.0316(6) Uani 1 1 d . . . . .
C20 C 0.5221(3) 0.09961(11) 0.5484(3) 0.0395(7) Uani 1 1 d . . . . .
H20 H 0.4252 0.0845 0.4876 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5587(4) 0.11016(12) 0.6894(3) 0.0464(8) Uani 1 1 d . . . . .
H21 H 0.4873 0.1022 0.7253 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6990(4) 0.13232(12) 0.7788(3) 0.0465(8) Uani 1 1 d . . . . .
H22 H 0.7246 0.1392 0.8763 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8011(4) 0.14432(12) 0.7259(3) 0.0517(8) Uani 1 1 d . . . . .
H23 H 0.8973 0.1598 0.7871 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7651(3) 0.13407(12) 0.5846(3) 0.0440(7) Uani 1 1 d . . . . .
H24 H 0.8361 0.1429 0.5487 0.053 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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
N2 Co N1 123.65(11) . . ?
N2 Co P1 105.15(8) . . ?
N1 Co P1 101.50(8) . . ?
N2 Co S1 112.10(8) . . ?
N1 Co S1 115.95(9) . . ?
P1 Co S1 91.27(3) . . ?
C1 S1 Co 108.38(10) . . ?
C13 P1 C19 104.70(12) . . ?
C13 P1 C7 104.34(12) . . ?
C19 P1 C7 106.05(12) . . ?
C13 P1 Co 113.97(9) . . ?
C19 P1 Co 112.50(9) . . ?
C7 P1 Co 114.36(9) . . ?
O1 N1 Co 163.0(2) . . ?
O2 N2 Co 170.3(2) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 S1 118.6(2) . . ?
C6 C1 S1 123.0(2) . . ?
C1 C2 C3 121.1(3) . . ?
C4 C3 C2 120.4(3) . . ?
C3 C4 C5 119.4(3) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C1 120.6(3) . . ?
C12 C7 C8 119.5(3) . . ?
C12 C7 P1 122.5(2) . . ?
C8 C7 P1 118.0(2) . . ?
C9 C8 C7 119.8(3) . . ?
C8 C9 C10 120.5(3) . . ?
C11 C10 C9 120.0(3) . . ?
C10 C11 C12 120.1(3) . . ?
C7 C12 C11 120.1(3) . . ?
C14 C13 C18 119.0(3) . . ?
C14 C13 P1 121.6(2) . . ?
C18 C13 P1 119.1(2) . . ?
C15 C14 C13 120.2(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C16 C17 119.9(3) . . ?
C16 C17 C18 120.7(3) . . ?
C17 C18 C13 119.5(3) . . ?
C20 C19 C24 118.8(2) . . ?
C20 C19 P1 122.7(2) . . ?
C24 C19 P1 118.5(2) . . ?
C21 C20 C19 120.6(3) . . ?
C20 C21 C22 120.2(3) . . ?
C23 C22 C21 119.7(3) . . ?
C22 C23 C24 120.5(3) . . ?
C23 C24 C19 120.2(3) . . ?
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
Co N2 1.651(3) . ?
Co N1 1.663(3) . ?
Co P1 2.2419(8) . ?
Co S1 2.2633(8) . ?
S1 C1 1.766(3) . ?
P1 C13 1.816(3) . ?
P1 C19 1.820(3) . ?
P1 C7 1.823(3) . ?
N1 O1 1.164(3) . ?
N2 O2 1.162(3) . ?
C1 C2 1.383(4) . ?
C1 C6 1.395(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.388(4) . ?
C7 C12 1.382(4) . ?
C7 C8 1.394(4) . ?
C8 C9 1.377(4) . ?
C9 C10 1.378(4) . ?
C10 C11 1.374(4) . ?
C11 C12 1.389(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.402(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.365(4) . ?
C16 C17 1.376(4) . ?
C17 C18 1.384(4) . ?
C19 C20 1.387(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.377(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.373(4) . ?
C23 C24 1.381(4) . ?
