#------------------------------------------------------------------------------
#$Date: 2023-08-31 02:05:52 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713844.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_7713844
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            'C36 H30 B Co F4 N2 O2 P2'
_chemical_formula_weight         730.30
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 101.5090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4268(5)
_cell_length_b                   18.2553(9)
_cell_length_c                   20.3429(9)
_cell_measurement_reflns_used    6865
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.23
_cell_volume                     3430.4(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26169
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.7368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2001)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+1.5755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                6510
_reflns_number_total             7876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01681a2.cif
_cod_data_source_block           ic17409
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      P2(1)/c
_cod_database_code               7713844
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.22907(3) 0.497172(14) 0.207727(13) 0.02789(8) Uani 1 1 d . . .
P1 P 0.19499(5) 0.46146(3) 0.31209(2) 0.02582(12) Uani 1 1 d . . .
P2 P 0.07024(5) 0.58795(3) 0.17179(2) 0.02415(11) Uani 1 1 d . . .
N1 N 0.1566(2) 0.43306(10) 0.15323(10) 0.0414(4) Uani 1 1 d . . .
N2 N 0.3858(2) 0.54094(11) 0.21345(10) 0.0396(4) Uani 1 1 d . . .
O1 O 0.0979(3) 0.39774(11) 0.10972(11) 0.0779(7) Uani 1 1 d . . .
O2 O 0.4841(2) 0.57848(12) 0.21262(11) 0.0662(6) Uani 1 1 d . . .
C1 C 0.2724(2) 0.51764(10) 0.38447(10) 0.0298(4) Uani 1 1 d . . .
C2 C 0.3921(2) 0.56152(12) 0.38301(12) 0.0390(5) Uani 1 1 d . . .
H2 H 0.4288 0.5652 0.3429 0.047 Uiso 1 1 calc R . .
C3 C 0.4583(3) 0.59989(13) 0.43961(14) 0.0503(6) Uani 1 1 d . . .
H3 H 0.5403 0.6296 0.4381 0.060 Uiso 1 1 calc R . .
C4 C 0.4060(3) 0.59514(14) 0.49778(14) 0.0530(7) Uani 1 1 d . . .
H4 H 0.4518 0.6214 0.5365 0.064 Uiso 1 1 calc R . .
C5 C 0.2873(3) 0.55230(14) 0.49977(12) 0.0492(6) Uani 1 1 d . . .
H5 H 0.2507 0.5493 0.5400 0.059 Uiso 1 1 calc R . .
C6 C 0.2204(3) 0.51345(12) 0.44382(11) 0.0393(5) Uani 1 1 d . . .
H6 H 0.1386 0.4838 0.4458 0.047 Uiso 1 1 calc R . .
C7 C 0.2747(2) 0.37162(10) 0.33514(10) 0.0284(4) Uani 1 1 d . . .
C8 C 0.3636(2) 0.33926(11) 0.29702(11) 0.0327(4) Uani 1 1 d . . .
H8 H 0.3772 0.3620 0.2567 0.039 Uiso 1 1 calc R . .
C9 C 0.4332(2) 0.27364(12) 0.31753(13) 0.0412(5) Uani 1 1 d . . .
H9 H 0.4936 0.2513 0.2911 0.049 Uiso 1 1 calc R . .
C10 C 0.4145(3) 0.24114(12) 0.37601(13) 0.0443(6) Uani 1 1 d . . .
H10 H 0.4640 0.1968 0.3904 0.053 Uiso 1 1 calc R . .
C11 C 0.3246(3) 0.27218(12) 0.41403(12) 0.0438(6) Uani 1 1 d . . .
H11 H 0.3108 0.2489 0.4541 0.053 Uiso 1 1 calc R . .
C12 C 0.2547(3) 0.33722(12) 0.39375(11) 0.0382(5) Uani 1 1 d . . .
H12 H 0.1926 0.3586 0.4199 0.046 Uiso 1 1 calc R . .
C13 C 0.0058(2) 0.45107(11) 0.31660(10) 0.0297(4) Uani 1 1 d . . .
C14 C -0.0673(2) 0.38629(12) 0.29470(11) 0.0379(5) Uani 1 1 d . . .
H14 H -0.0155 0.3456 0.2824 0.045 Uiso 1 1 calc R . .
C15 C -0.2152(3) 0.38132(14) 0.29097(13) 0.0487(6) Uani 1 1 d . . .
H15 H -0.2649 0.3373 0.2760 0.058 Uiso 1 1 calc R . .
C16 C -0.2906(3) 0.44049(16) 0.30906(13) 0.0521(7) Uani 1 1 d . . .
H16 H -0.3920 0.4368 0.3068 0.062 Uiso 1 1 calc R . .
C17 C -0.2201(3) 0.50446(15) 0.33030(13) 0.0474(6) Uani 1 1 d . . .
H17 H -0.2728 0.5449 0.3424 0.057 Uiso 1 1 calc R . .
C18 C -0.0720(2) 0.51025(12) 0.33421(11) 0.0358(5) Uani 1 1 d . . .
H18 H -0.0234 0.5547 0.3489 0.043 Uiso 1 1 calc R . .
C19 C -0.1065(2) 0.55804(11) 0.12802(9) 0.0281(4) Uani 1 1 d . . .
C20 C -0.1726(3) 0.49996(13) 0.15426(11) 0.0398(5) Uani 1 1 d . . .
H20 H -0.1197 0.4728 0.1910 0.048 Uiso 1 1 calc R . .
C21 C -0.3144(3) 0.48117(15) 0.12768(12) 0.0484(6) Uani 1 1 d . . .
H21 H -0.3590 0.4416 0.1462 0.058 Uiso 1 1 calc R . .
C22 C -0.3903(3) 0.52010(15) 0.07438(12) 0.0494(6) Uani 1 1 d . . .
H22 H -0.4890 0.5087 0.0572 0.059 Uiso 1 1 calc R . .
C23 C -0.3247(3) 0.57556(14) 0.04564(13) 0.0497(6) Uani 1 1 d . . .
H23 H -0.3768 0.6008 0.0075 0.060 Uiso 1 1 calc R . .
C24 C -0.1823(2) 0.59467(12) 0.07232(11) 0.0390(5) Uani 1 1 d . . .
H24 H -0.1369 0.6328 0.0524 0.047 Uiso 1 1 calc R . .
C25 C 0.1372(2) 0.64445(10) 0.11135(9) 0.0270(4) Uani 1 1 d . . .
C26 C 0.1193(3) 0.71967(12) 0.11016(11) 0.0389(5) Uani 1 1 d . . .
H26 H 0.0741 0.7429 0.1424 0.047 Uiso 1 1 calc R . .
C27 C 0.1673(3) 0.76113(13) 0.06198(12) 0.0481(6) Uani 1 1 d . . .
H27 H 0.1548 0.8128 0.0613 0.058 Uiso 1 1 calc R . .
C28 C 0.2330(3) 0.72813(13) 0.01508(11) 0.0429(5) Uani 1 1 d . . .
H28 H 0.2672 0.7570 -0.0174 0.051 Uiso 1 1 calc R . .
C29 C 0.2491(3) 0.65332(14) 0.01519(11) 0.0428(5) Uani 1 1 d . . .
H29 H 0.2925 0.6304 -0.0178 0.051 Uiso 1 1 calc R . .
C30 C 0.2022(2) 0.61138(12) 0.06335(11) 0.0379(5) Uani 1 1 d . . .
H30 H 0.2144 0.5597 0.0636 0.045 Uiso 1 1 calc R . .
C31 C 0.0373(2) 0.64983(10) 0.23659(9) 0.0272(4) Uani 1 1 d . . .
C32 C -0.1018(2) 0.66552(12) 0.24647(11) 0.0366(5) Uani 1 1 d . . .
H32 H -0.1841 0.6470 0.2163 0.044 Uiso 1 1 calc R . .
C33 C -0.1189(3) 0.70838(14) 0.30065(12) 0.0488(6) Uani 1 1 d . . .
H33 H -0.2133 0.7189 0.3078 0.059 Uiso 1 1 calc R . .
C34 C -0.0001(3) 0.73560(14) 0.34396(12) 0.0539(7) Uani 1 1 d . . .
H34 H -0.0128 0.7637 0.3817 0.065 Uiso 1 1 calc R . .
C35 C 0.1376(3) 0.72249(14) 0.33316(12) 0.0486(6) Uani 1 1 d . . .
H35 H 0.2192 0.7432 0.3622 0.058 Uiso 1 1 calc R . .
C36 C 0.1566(2) 0.67918(12) 0.28001(11) 0.0365(5) Uani 1 1 d . . .
H36 H 0.2515 0.6694 0.2730 0.044 Uiso 1 1 calc R . .
B1 B 0.5575(3) 0.79167(18) 0.38224(16) 0.0511(7) Uani 1 1 d . . .
F1 F 0.6914(2) 0.76952(14) 0.41511(12) 0.1038(7) Uani 1 1 d . . .
F2 F 0.46928(19) 0.79480(10) 0.42810(9) 0.0713(5) Uani 1 1 d . . .
F3 F 0.5077(3) 0.74144(14) 0.33334(11) 0.1115(8) Uani 1 1 d . . .
F4 F 0.5706(2) 0.85971(11) 0.35559(11) 0.0929(7) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N1 Co N2 128.76(10) . . ?
N1 Co P2 98.23(7) . . ?
N2 Co P2 101.11(7) . . ?
N1 Co P1 107.52(7) . . ?
N2 Co P1 110.90(7) . . ?
P2 Co P1 107.52(2) . . ?
C13 P1 C1 104.90(10) . . ?
C13 P1 C7 104.57(9) . . ?
C1 P1 C7 102.72(9) . . ?
C13 P1 Co 113.29(6) . . ?
C1 P1 Co 118.56(7) . . ?
C7 P1 Co 111.40(7) . . ?
C31 P2 C19 105.79(9) . . ?
C31 P2 C25 105.82(9) . . ?
C19 P2 C25 104.42(9) . . ?
C31 P2 Co 114.95(6) . . ?
C19 P2 Co 115.10(7) . . ?
C25 P2 Co 109.85(6) . . ?
O1 N1 Co 169.54(19) . . ?
O2 N2 Co 171.05(19) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 P1 120.20(17) . . ?
C6 C1 P1 121.06(16) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 120.3(2) . . ?
C3 C4 C5 119.8(2) . . ?
C4 C5 C6 120.6(2) . . ?
C5 C6 C1 120.3(2) . . ?
C8 C7 C12 119.22(19) . . ?
C8 C7 P1 120.28(15) . . ?
C12 C7 P1 120.36(16) . . ?
C7 C8 C9 120.2(2) . . ?
C10 C9 C8 119.9(2) . . ?
C9 C10 C11 120.6(2) . . ?
C10 C11 C12 119.8(2) . . ?
C11 C12 C7 120.3(2) . . ?
C18 C13 C14 119.21(19) . . ?
C18 C13 P1 120.34(16) . . ?
C14 C13 P1 120.01(16) . . ?
C15 C14 C13 120.1(2) . . ?
C16 C15 C14 120.0(2) . . ?
C17 C16 C15 120.4(2) . . ?
C16 C17 C18 120.2(2) . . ?
C17 C18 C13 120.1(2) . . ?
C24 C19 C20 118.97(19) . . ?
C24 C19 P2 122.08(16) . . ?
C20 C19 P2 118.75(15) . . ?
C21 C20 C19 120.8(2) . . ?
C22 C21 C20 119.5(2) . . ?
C21 C22 C23 120.6(2) . . ?
C22 C23 C24 120.0(2) . . ?
C19 C24 C23 120.0(2) . . ?
C26 C25 C30 119.24(18) . . ?
C26 C25 P2 121.27(15) . . ?
C30 C25 P2 119.44(15) . . ?
C25 C26 C27 119.9(2) . . ?
C28 C27 C26 120.5(2) . . ?
C29 C28 C27 119.9(2) . . ?
C28 C29 C30 120.0(2) . . ?
C29 C30 C25 120.3(2) . . ?
C36 C31 C32 119.57(19) . . ?
C36 C31 P2 117.94(15) . . ?
C32 C31 P2 122.40(16) . . ?
C33 C32 C31 119.5(2) . . ?
C34 C33 C32 120.4(2) . . ?
C33 C34 C35 120.5(2) . . ?
C36 C35 C34 119.8(2) . . ?
C35 C36 C31 120.2(2) . . ?
F3 B1 F1 107.9(3) . . ?
F3 B1 F2 110.9(2) . . ?
F1 B1 F2 107.8(3) . . ?
F3 B1 F4 111.4(3) . . ?
F1 B1 F4 108.3(3) . . ?
F2 B1 F4 110.3(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 N1 1.662(2) . ?
Co N2 1.6629(19) . ?
Co P2 2.2552(5) . ?
Co P1 2.3039(6) . ?
P1 C13 1.814(2) . ?
P1 C1 1.823(2) . ?
P1 C7 1.8258(19) . ?
P2 C31 1.8092(19) . ?
P2 C19 1.809(2) . ?
P2 C25 1.8121(19) . ?
N1 O1 1.144(3) . ?
N2 O2 1.155(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.372(4) . ?
C4 C5 1.373(4) . ?
C5 C6 1.382(3) . ?
C7 C8 1.383(3) . ?
C7 C12 1.393(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.372(3) . ?
C10 C11 1.378(4) . ?
C11 C12 1.381(3) . ?
C13 C18 1.392(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.383(4) . ?
C16 C17 1.370(4) . ?
C17 C18 1.387(3) . ?
C19 C24 1.385(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.372(4) . ?
C22 C23 1.376(4) . ?
C23 C24 1.388(3) . ?
C25 C26 1.383(3) . ?
C25 C30 1.390(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.376(3) . ?
C28 C29 1.374(3) . ?
C29 C30 1.384(3) . ?
C31 C36 1.391(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.372(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.380(3) . ?
B1 F3 1.366(4) . ?
B1 F1 1.367(4) . ?
B1 F2 1.369(3) . ?
B1 F4 1.371(4) . ?
