#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:01:47 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060929.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_7060929
loop_
_publ_author_name
'Chen, Shu-Yang'
'Lv, Wei'
'Cui, Hui-Hui'
'Chen, Lei'
'Zhang, Yi-Quan'
'Chen, Xue-Tai'
'Wang, Zhenxing'
'Ouyang, Zhong-Wen'
'Yan, Hong'
'Xue, Zi-Ling'
_publ_section_title
;
 Magnetic anisotropies and slow magnetic relaxation of three tetrahedral
 tetrakis(pseudohalido)--cobalt(ii) complexes
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16852
_journal_page_last               16861
_journal_paper_doi               10.1039/D1NJ01916C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C52 H40 Co N4 P2 S4'
_chemical_formula_weight         969.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-05 deposited with the CCDC.	2021-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.721(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.538(3)
_cell_length_b                   15.0939(18)
_cell_length_c                   14.9601(18)
_cell_measurement_reflns_used    4149
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.625
_cell_measurement_theta_min      2.383
_cell_volume                     4820.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11605
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.652
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_correction_T_min  0.8728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_description       block
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0458
_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)+(0.0769P)²+1.1571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4123
_reflns_number_total             5410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01916c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7060928--7060930.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060929
_shelx_shelxl_version_number     2018/3
_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   0.873
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 Co 0.500000 0.10484(3) 0.750000 0.05427(15) Uani 1 2 d S T P . .
C1 C 0.37727(9) 0.45603(13) 0.23764(14) 0.0414(4) Uani 1 1 d . . . . .
C2 C 0.39958(11) 0.53356(15) 0.20934(17) 0.0568(6) Uani 1 1 d . . . . .
H2 H 0.391584 0.545138 0.145486 0.068 Uiso 1 1 calc R U . . .
C3 C 0.43364(12) 0.59337(17) 0.2763(2) 0.0674(7) Uani 1 1 d . . . . .
H3 H 0.448098 0.645395 0.257124 0.081 Uiso 1 1 calc R U . . .
C4 C 0.44630(12) 0.57653(17) 0.37088(19) 0.0654(7) Uani 1 1 d . . . . .
H4 H 0.469488 0.616806 0.415528 0.078 Uiso 1 1 calc R U . . .
C5 C 0.42461(12) 0.50015(19) 0.39919(17) 0.0661(6) Uani 1 1 d . . . . .
H5 H 0.433144 0.488716 0.463173 0.079 Uiso 1 1 calc R U . . .
C6 C 0.39009(11) 0.43997(16) 0.33302(15) 0.0529(5) Uani 1 1 d . . . . .
H6 H 0.375431 0.388430 0.352808 0.063 Uiso 1 1 calc R U . . .
C7 C 0.38696(9) 0.29546(13) 0.13162(14) 0.0431(4) Uani 1 1 d . . . . .
C8 C 0.44411(11) 0.32270(18) 0.12406(19) 0.0631(6) Uani 1 1 d . . . . .
H8 H 0.456589 0.381554 0.134663 0.076 Uiso 1 1 calc R U . . .
C9 C 0.48209(13) 0.2613(2) 0.1006(2) 0.0791(8) Uani 1 1 d . . . . .
H9 H 0.519853 0.279549 0.093909 0.095 Uiso 1 1 calc R U . . .
C10 C 0.46492(14) 0.1737(2) 0.0871(2) 0.0805(8) Uani 1 1 d . . . . .
H10 H 0.491122 0.132902 0.071913 0.097 Uiso 1 1 calc R U . . .
C11 C 0.40870(15) 0.14640(19) 0.0961(2) 0.0821(9) Uani 1 1 d . . . . .
H11 H 0.397152 0.087060 0.087611 0.099 Uiso 1 1 calc R U . . .
C12 C 0.36946(12) 0.20732(15) 0.11774(19) 0.0620(6) Uani 1 1 d . . . . .
H12 H 0.331317 0.189003 0.122974 0.074 Uiso 1 1 calc R U . . .
C13 C 0.27585(9) 0.32381(13) 0.19082(13) 0.0405(4) Uani 1 1 d . . . . .
C14 C 0.29453(12) 0.26825(14) 0.27006(15) 0.0536(5) Uani 1 1 d . . . . .
H14 H 0.336560 0.254076 0.298301 0.064 Uiso 1 1 calc R U . . .
C15 C 0.24941(14) 0.23476(17) 0.30570(17) 0.0659(7) Uani 1 1 d . . . . .
H15 H 0.261519 0.199055 0.359179 0.079 Uiso 1 1 calc R U . . .
C16 C 0.18743(14) 0.25351(16) 0.2633(2) 0.0692(7) Uani 1 1 d . . . . .
H16 H 0.157725 0.231077 0.288396 0.083 Uiso 1 1 calc R U . . .
C17 C 0.16879(11) 0.30565(16) 0.1834(2) 0.0625(6) Uani 1 1 d . . . . .
H17 H 0.126428 0.316670 0.153583 0.075 Uiso 1 1 calc R U . . .
C18 C 0.21283(10) 0.34159(14) 0.14738(16) 0.0490(5) Uani 1 1 d . . . . .
H18 H 0.200178 0.377601 0.094159 0.059 Uiso 1 1 calc R U . . .
C19 C 0.29599(9) 0.43451(12) 0.04252(13) 0.0396(4) Uani 1 1 d . . . . .
C20 C 0.29702(11) 0.40070(14) -0.04335(14) 0.0482(5) Uani 1 1 d . . . . .
H20 H 0.319777 0.349731 -0.045222 0.058 Uiso 1 1 calc R U . . .
C21 C 0.26398(13) 0.44343(16) -0.12580(16) 0.0620(6) Uani 1 1 d . . . . .
H21 H 0.264662 0.421267 -0.183462 0.074 Uiso 1 1 calc R U . . .
C22 C 0.23001(12) 0.51859(17) -0.12335(17) 0.0628(6) Uani 1 1 d . . . . .
H22 H 0.207376 0.546337 -0.179438 0.075 Uiso 1 1 calc R U . . .
C23 C 0.22926(12) 0.55301(16) -0.03857(17) 0.0610(6) Uani 1 1 d . . . . .
H23 H 0.206517 0.604164 -0.037425 0.073 Uiso 1 1 calc R U . . .
C24 C 0.26235(10) 0.51150(14) 0.04490(15) 0.0513(5) Uani 1 1 d . . . . .
H24 H 0.262173 0.534805 0.102359 0.062 Uiso 1 1 calc R U . . .
C25 C 0.41977(12) 0.23163(16) 0.59478(16) 0.0562(6) Uani 1 1 d . . . . .
C26 C 0.41567(11) -0.00738(15) 0.83317(19) 0.0587(6) Uani 1 1 d . . . . .
N1 N 0.44438(11) 0.03292(15) 0.79597(19) 0.0742(6) Uani 1 1 d . . . . .
N2 N 0.45153(12) 0.18370(16) 0.65003(17) 0.0793(7) Uani 1 1 d . . . . .
P1 P 0.33419(2) 0.37685(3) 0.15096(3) 0.03713(14) Uani 1 1 d . . . . .
S1 S 0.37431(4) 0.29887(5) 0.52135(4) 0.0782(2) Uani 1 1 d . . . . .
S2 S 0.37610(4) -0.06326(6) 0.88509(8) 0.0948(3) 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'
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
N1 Co1 N1 112.08(14) 2_656 . ?
N1 Co1 N2 109.63(11) 2_656 . ?
N1 Co1 N2 110.27(11) . . ?
N1 Co1 N2 110.27(11) 2_656 2_656 ?
N1 Co1 N2 109.63(11) . 2_656 ?
N2 Co1 N2 104.72(15) . 2_656 ?
C6 C1 C2 119.0(2) . . ?
C6 C1 P1 120.81(16) . . ?
C2 C1 P1 120.17(16) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C12 C7 C8 119.9(2) . . ?
C12 C7 P1 120.66(16) . . ?
C8 C7 P1 119.29(17) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C18 C13 C14 119.79(19) . . ?
C18 C13 P1 120.48(15) . . ?
C14 C13 P1 119.61(16) . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C24 120.02(18) . . ?
C20 C19 P1 120.74(15) . . ?
C24 C19 P1 119.16(15) . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
N2 C25 S1 177.6(2) . . ?
N1 C26 S2 179.8(3) . . ?
C26 N1 Co1 172.4(3) . . ?
C25 N2 Co1 174.7(2) . . ?
C7 P1 C13 109.97(9) . . ?
C7 P1 C19 109.61(9) . . ?
C13 P1 C19 109.00(9) . . ?
C7 P1 C1 109.75(9) . . ?
C13 P1 C1 109.85(9) . . ?
C19 P1 C1 108.65(9) . . ?
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
Co1 N1 1.943(2) 2_656 ?
Co1 N1 1.943(2) . ?
Co1 N2 1.949(2) . ?
Co1 N2 1.949(2) 2_656 ?
C1 C6 1.383(3) . ?
C1 C2 1.392(3) . ?
C1 P1 1.801(2) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.384(3) . ?
C7 C8 1.391(3) . ?
C7 P1 1.797(2) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(3) . ?
C13 C14 1.402(3) . ?
C13 P1 1.7968(19) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.389(3) . ?
C19 C24 1.394(3) . ?
C19 P1 1.7983(19) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N2 1.157(3) . ?
C25 S1 1.601(3) . ?
C26 N1 1.153(3) . ?
C26 S2 1.598(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(3) . . . . ?
P1 C1 C2 C3 -178.80(19) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
P1 C1 C6 C5 178.34(19) . . . . ?
C12 C7 C8 C9 1.4(4) . . . . ?
P1 C7 C8 C9 -174.1(2) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
P1 C7 C12 C11 175.3(2) . . . . ?
C18 C13 C14 C15 -2.5(3) . . . . ?
P1 C13 C14 C15 173.66(17) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C15 C16 C17 C18 -2.1(4) . . . . ?
C16 C17 C18 C13 1.2(3) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
P1 C13 C18 C17 -174.99(17) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
P1 C19 C20 C21 175.90(17) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
P1 C19 C24 C23 -175.59(18) . . . . ?
C12 C7 P1 C13 20.7(2) . . . . ?
C8 C7 P1 C13 -163.76(18) . . . . ?
C12 C7 P1 C19 -99.1(2) . . . . ?
C8 C7 P1 C19 76.4(2) . . . . ?
C12 C7 P1 C1 141.67(19) . . . . ?
C8 C7 P1 C1 -42.8(2) . . . . ?
C18 C13 P1 C7 -129.54(17) . . . . ?
C14 C13 P1 C7 54.37(19) . . . . ?
C18 C13 P1 C19 -9.36(19) . . . . ?
C14 C13 P1 C19 174.55(16) . . . . ?
C18 C13 P1 C1 109.57(17) . . . . ?
C14 C13 P1 C1 -66.52(18) . . . . ?
C20 C19 P1 C7 15.58(19) . . . . ?
C24 C19 P1 C7 -167.77(17) . . . . ?
C20 C19 P1 C13 -104.82(17) . . . . ?
C24 C19 P1 C13 71.83(18) . . . . ?
C20 C19 P1 C1 135.50(17) . . . . ?
C24 C19 P1 C1 -47.86(18) . . . . ?
C6 C1 P1 C7 -85.98(19) . . . . ?
C2 C1 P1 C7 92.37(18) . . . . ?
C6 C1 P1 C13 35.0(2) . . . . ?
C2 C1 P1 C13 -146.61(17) . . . . ?
C6 C1 P1 C19 154.19(17) . . . . ?
C2 C1 P1 C19 -27.5(2) . . . . ?
