Synthesis and electronic structure studies of a Cr-imido redox series.
Dong, Yuyang; Clarke, Ryan M.; Zheng, Shao-Liang; Betley, Theodore A.; Chemical communications (Cambridge, England) 56 (2020) 3163–3166; doi:10.1039/d0cc00108b

data_7125944
_publ_section_title
;
 Synthesis and electronic structure studies of a Cr-imido redox series.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3163
_journal_page_last               3166
_journal_paper_doi               10.1039/d0cc00108b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C49 H53 Cr F8 N3 O4 S'
_chemical_formula_sum            'C49 H53 Cr F8 N3 O4 S'
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_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.061(2)
_cell_angle_gamma                90
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_cell_length_c                   17.9461(12)
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_cell_volume                     5058.5(6)
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_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
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_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_min         2.280
_exptl_absorpt_coefficient_mu    0.341
_exptl_crystal_colour            orange
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.02
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_refine_ls_abs_structure_details
;
 Flack x determined using 3633 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.041(13)
_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_number_reflns         17994
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_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+3.4091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                10460
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7125939--7125944.cif.'
_cod_original_sg_symbol_H-M      'P 21'
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