#------------------------------------------------------------------------------
#$Date: 2023-08-31 02:05:52 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713843.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_7713843
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            'C20 H15 Co N O3 P'
_chemical_formula_weight         407.23
_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
_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                62.4838(14)
_cell_angle_beta                 78.8115(15)
_cell_angle_gamma                64.1468(15)
_cell_formula_units_Z            2
_cell_length_a                   10.1780(7)
_cell_length_b                   10.4315(7)
_cell_length_c                   10.9687(8)
_cell_measurement_reflns_used    3388
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.22
_cell_volume                     929.42(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12097
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.2707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                3633
_reflns_number_total             4269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01681a2.cif
_cod_data_source_block           ic17097
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7713843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co Co 0.77302(3) 0.17686(4) 0.28365(3) 0.04354(12) Uani 1 1 d . . .
P1 P 0.66228(5) 0.10931(6) 0.18190(5) 0.02655(12) Uani 1 1 d . A .
C1 C 0.6430(3) 0.2407(3) 0.3983(2) 0.0403(5) Uani 1 1 d . A .
NC1 N 0.9172(2) 0.0020(3) 0.3735(2) 0.0385(4) Uani 0.50 1 d P A 1
NC2 N 0.8176(3) 0.3243(3) 0.1523(2) 0.0504(6) Uani 0.50 1 d P A 1
NC1' C 0.9172(2) 0.0020(3) 0.3735(2) 0.0385(4) Uani 0.50 1 d P A 2
NC2' C 0.8176(3) 0.3243(3) 0.1523(2) 0.0504(6) Uani 0.50 1 d P A 2
C2 C 0.7385(2) -0.1020(2) 0.2297(2) 0.0305(4) Uani 1 1 d . . .
C3 C 0.7547(2) -0.2033(2) 0.3691(2) 0.0380(5) Uani 1 1 d . A .
H3 H 0.7285 -0.1618 0.4354 0.046 Uiso 1 1 calc R . .
C4 C 0.8089(3) -0.3642(3) 0.4113(3) 0.0493(6) Uani 1 1 d . . .
H4 H 0.8188 -0.4328 0.5067 0.059 Uiso 1 1 calc R A .
C5 C 0.8485(3) -0.4254(3) 0.3166(3) 0.0532(7) Uani 1 1 d . A .
H5 H 0.8851 -0.5361 0.3463 0.064 Uiso 1 1 calc R . .
C6 C 0.8352(3) -0.3265(3) 0.1782(3) 0.0514(6) Uani 1 1 d . . .
H6 H 0.8644 -0.3693 0.1127 0.062 Uiso 1 1 calc R A .
C7 C 0.7792(2) -0.1647(3) 0.1344(2) 0.0386(5) Uani 1 1 d . A .
H7 H 0.7687 -0.0967 0.0388 0.046 Uiso 1 1 calc R . .
C8 C 0.4683(2) 0.1552(2) 0.21546(19) 0.0282(4) Uani 1 1 d . . .
C9 C 0.4065(2) 0.0524(3) 0.2349(2) 0.0394(5) Uani 1 1 d . A .
H9 H 0.4662 -0.0460 0.2320 0.047 Uiso 1 1 calc R . .
C10 C 0.2583(2) 0.0922(3) 0.2586(3) 0.0478(6) Uani 1 1 d . . .
H10 H 0.2167 0.0211 0.2718 0.057 Uiso 1 1 calc R A .
C11 C 0.1713(2) 0.2342(3) 0.2631(2) 0.0435(5) Uani 1 1 d . A .
H11 H 0.0699 0.2606 0.2804 0.052 Uiso 1 1 calc R . .
C12 C 0.2314(2) 0.3382(3) 0.2424(2) 0.0421(5) Uani 1 1 d . . .
H12 H 0.1710 0.4372 0.2440 0.051 Uiso 1 1 calc R A .
C13 C 0.3793(2) 0.2989(2) 0.2194(2) 0.0352(4) Uani 1 1 d . A .
H13 H 0.4204 0.3705 0.2062 0.042 Uiso 1 1 calc R . .
C14 C 0.6718(2) 0.1965(2) -0.00522(19) 0.0282(4) Uani 1 1 d . . .
C15 C 0.5523(2) 0.2595(2) -0.0888(2) 0.0354(4) Uani 1 1 d . A .
H15 H 0.4604 0.2609 -0.0487 0.042 Uiso 1 1 calc R . .
C16 C 0.5669(3) 0.3204(3) -0.2307(2) 0.0422(5) Uani 1 1 d . . .
H16 H 0.4849 0.3636 -0.2875 0.051 Uiso 1 1 calc R A .
C17 C 0.6998(3) 0.3183(3) -0.2894(2) 0.0436(5) Uani 1 1 d . A .
H17 H 0.7096 0.3591 -0.3865 0.052 Uiso 1 1 calc R . .
C18 C 0.8190(3) 0.2571(3) -0.2071(2) 0.0419(5) Uani 1 1 d . . .
H18 H 0.9105 0.2563 -0.2479 0.050 Uiso 1 1 calc R A .
C19 C 0.8055(2) 0.1971(3) -0.0663(2) 0.0358(4) Uani 1 1 d . A .
H19 H 0.8876 0.1560 -0.0103 0.043 Uiso 1 1 calc R . .
O1 O 0.5613(2) 0.2829(3) 0.4719(2) 0.0680(6) Uani 1 1 d . . .
O2 O 1.01013(19) -0.1143(2) 0.43337(18) 0.0526(4) Uani 1 1 d . . .
O3 O 0.8507(3) 0.4189(3) 0.0641(2) 0.0907(8) Uani 1 1 d . . .
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
NC2 Co NC1 116.78(11) . . ?
NC2 Co C1 113.47(11) . . ?
NC1 Co C1 110.77(10) . . ?
NC2 Co P1 105.06(7) . . ?
NC1 Co P1 104.07(7) . . ?
C1 Co P1 105.38(7) . . ?
C8 P1 C14 103.57(9) . . ?
C8 P1 C2 102.83(9) . . ?
C14 P1 C2 103.56(9) . . ?
C8 P1 Co 116.91(6) . . ?
C14 P1 Co 114.73(6) . . ?
C2 P1 Co 113.59(7) . . ?
O1 C1 Co 178.6(2) . . ?
O2 NC1 Co 178.67(19) . . ?
O3 NC2 Co 177.9(3) . . ?
C7 C2 C3 119.18(19) . . ?
C7 C2 P1 123.20(17) . . ?
C3 C2 P1 117.62(16) . . ?
C4 C3 C2 120.1(2) . . ?
C5 C4 C3 120.4(2) . . ?
C4 C5 C6 120.0(2) . . ?
C5 C6 C7 120.2(2) . . ?
C2 C7 C6 120.1(2) . . ?
C9 C8 C13 118.99(18) . . ?
C9 C8 P1 122.02(15) . . ?
C13 C8 P1 118.98(15) . . ?
C8 C9 C10 120.4(2) . . ?
C11 C10 C9 120.2(2) . . ?
C10 C11 C12 119.9(2) . . ?
C11 C12 C13 120.1(2) . . ?
C12 C13 C8 120.4(2) . . ?
C15 C14 C19 118.97(18) . . ?
C15 C14 P1 122.64(15) . . ?
C19 C14 P1 118.37(15) . . ?
C16 C15 C14 120.2(2) . . ?
C17 C16 C15 120.2(2) . . ?
C16 C17 C18 120.0(2) . . ?
C19 C18 C17 120.2(2) . . ?
C18 C19 C14 120.4(2) . . ?
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 NC2 1.719(2) . ?
Co NC1 1.737(2) . ?
Co C1 1.771(2) . ?
Co P1 2.2181(5) . ?
P1 C8 1.8216(19) . ?
P1 C14 1.8232(19) . ?
P1 C2 1.826(2) . ?
C1 O1 1.134(3) . ?
NC1 O2 1.141(3) . ?
NC2 O3 1.143(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.382(3) . ?
C4 C5 1.369(4) . ?
C5 C6 1.377(4) . ?
C6 C7 1.387(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.389(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.373(3) . ?
C11 C12 1.379(3) . ?
C12 C13 1.381(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.377(3) . ?
C17 C18 1.382(3) . ?
C18 C19 1.377(3) . ?
