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_7063336
_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         'C23 H31 Co N5, F6 P'
_chemical_formula_sum            'C23 H31 Co F6 N5 P'
_chemical_formula_weight         581.43
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_audit_update_record
;
2024-05-16 deposited with the CCDC.	2024-06-27 downloaded from the CCDC.
;
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;
SHELXL-2019/2 (Sheldrick, 2019),
SHELXLE Rev1573 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
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'PhotonII charge-integrating pixel array (CPAD)'
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_diffrn_measurement_device       'three circle diffractometer'
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_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.032
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_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
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_exptl_absorpt_coefficient_mu    0.818
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_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            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
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_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.8577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5967
_reflns_number_total             7964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02364a2.cif
_cod_data_source_block           LR050_0m_a
_cod_depositor_comments
'Adding full bibliography for 7063336--7063340.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063336
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              23983