Magnetic anisotropy of two tetrahedral Co(II)-halide complexes with triphenylphosphine ligands
Lv, Wei; Cui, Hui-Hui; Chen, Lei; Zhang, Yi-Quan; Chen, Xue-tai; Wang, Zhenxing; Ouyang, Zhongwen; Xue, Zi-Ling; Dalton Transactions  (2022) –; doi:10.1039/D2DT00121G

data_7710087
_publ_section_title
;
 Magnetic anisotropy of two tetrahedral Co(II)-halide complexes with
 triphenylphosphine ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00121G
_journal_year                    2022
_chemical_formula_sum            'C26 H35 Br3 Co N P'
_chemical_formula_weight         691.18
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc27mxvn
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-27 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   17.86950(10)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.55
_cell_volume                     5706.07(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0608
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.974
_diffrn_reflns_theta_min         1.974
_exptl_absorpt_coefficient_mu    4.873
_exptl_absorpt_correction_T_max  0.3423
_exptl_absorpt_correction_T_min  0.2962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            cyan
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_refine_diff_density_max         2.373
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0750
_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/[\s^2^(Fo^2^)+(0.0639P)^2^+49.3736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1476
_reflns_number_total             1869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00121g2.cif
_cod_data_source_block           2
_cod_original_cell_volume        5706.07(10)
_cod_database_code               7710087
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.296
_shelx_estimated_absorpt_t_max   0.342
_shelx_res_checksum              7344
_shelx_hkl_checksum              35173