Trans influence of cyanide on the structural and electronic properties of a series of organocobaltIII(TIM) complexes
Rodriguez Segura, Leobardo; Ren, Tong; New Journal of Chemistry 48 (2024) 13030–13037; doi:10.1039/D4NJ02364A

data_7063338
_publ_section_title
;
 Trans influence of cyanide on the structural and electronic properties of
 a series of organocobaltIII(TIM) complexes
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13030
_journal_page_last               13037
_journal_paper_doi               10.1039/D4NJ02364A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C27 H41 Co N5, F6 P, C3 H6 O'
_chemical_formula_sum            'C30 H47 Co F6 N5 O P'
_chemical_formula_weight         697.62
_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
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-16 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6469(2)
_cell_length_b                   22.5392(5)
_cell_length_c                   14.0575(3)
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.7913
_cell_measurement_theta_min      4.6226
_cell_volume                     3348.51(12)
_computing_cell_refinement       ' SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       ' Apex4 v2022.10-0 (Bruker, 2022) '
_computing_data_reduction        ' SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2019/2 (Sheldrick, 2019), 
SHELXLE Rev1428 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonIII_C14 charge-integrating and photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'HELIOS multilayer Montel optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            62356
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.223
_diffrn_reflns_theta_min         3.726
_diffrn_source                   'I-mu-S 3.0 microsource X-ray tube'
_diffrn_source_current           '1.1 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    5.037
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.5572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.484
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7264
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0438
_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/[\s^2^(Fo^2^)+(0.0696P)^2^+1.3831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6790
_reflns_number_total             7264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02364a2.cif
_cod_data_source_block           LR049_0m_a
_cod_depositor_comments
'Adding full bibliography for 7063336--7063340.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063338
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              91674