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_7063337
_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         'C16 H24 Co N6, F6 P, C2 H3 N'
_chemical_formula_sum            'C18 H27 Co F6 N7 P'
_chemical_formula_weight         545.36
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
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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, 2015a, 2019), 
SHELXLE Rev1573 (H\"ubschle et al., 2011)
;
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'PhotonIII_C14 charge-integrating and photon counting pixel array'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four circle diffractometer'
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_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'HELIOS multilayer Montel optics'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.225
_diffrn_reflns_theta_min         4.710
_diffrn_source                   'I-mu-S3.0 microsource X-ray tube'
_diffrn_source_current           '1.1 mA'
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_exptl_absorpt_correction_T_min  0.4642
_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            green
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_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2620
_refine_ls_number_restraints     144
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_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.9052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2352
_reflns_number_total             2620
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02364a2.cif
_cod_data_source_block           LR054_2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7063336--7063340.cif.'
_cod_database_code               7063337
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              41041