C(sp<sup>3</sup>)-CF<sub>3</sub> Reductive Elimination from a Five-Coordinate Neutral Copper(III) Complex.
Liu, Shuanshuan; Liu, He; Liu, Shihan; Lu, Zehai; Lu, Changhui; Leng, Xuebing; Lan, Yu; Shen, Qilong; Journal of the American Chemical Society 142 (2020) 9785–9791; doi:10.1021/jacs.0c03304

data_4134985
_publ_section_title
;
 C(sp<sup>3</sup>)-CF<sub>3</sub> Reductive Elimination from a
 Five-Coordinate Neutral Copper(III) Complex.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9785
_journal_page_last               9791
_journal_paper_doi               10.1021/jacs.0c03304
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C13 H11 Cu F6 N2'
_chemical_formula_sum            'C13 H11 Cu F6 N2'
_chemical_formula_weight         372.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.360(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0283(16)
_cell_length_b                   16.024(4)
_cell_length_c                   12.874(3)
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      48.43
_cell_measurement_theta_min      4.803
_cell_volume                     1448.7(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14439
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.934
_diffrn_reflns_theta_min         3.834
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.532
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.3075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1931 before and 0.1054 after correction. The Ratio of minimum to maximum transmission is 0.4096. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1153P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1526
_reflns_number_total             2739
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c03304_si_002.cif
_cod_data_source_block           mjl18242_0m
_cod_depositor_comments          'Adding full bibliography for 4134985.cif.'
_cod_original_cell_volume        1448.6(6)
_cod_database_code               4134985
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.848
_shelx_estimated_absorpt_t_min   0.482
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              85076
_shelx_hkl_checksum              85551
_olex2_submission_special_instructions 'No special instructions were received'