Three-Coordinate Copper(II) Aryls: Key Intermediates in C-O Bond Formation.
Kundu, Subrata; Greene, Christine; Williams, Kamille D.; Salvador, Tolani K.; Bertke, Jeffery A.; Cundari, Thomas R.; Warren, Timothy H.; Journal of the American Chemical Society 139 (2017) 9112–9115; doi:10.1021/jacs.7b04046

data_4126247
_publ_contact_author             'Timothy H. Warren'
_publ_section_title
;
 Three-Coordinate Copper(II) Aryls: Key Intermediates in C-O Bond
 Formation.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9112
_journal_page_last               9115
_journal_paper_doi               10.1021/jacs.7b04046
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C27 H19 Cu F11 N3 O'
_chemical_formula_sum            'C27 H19 Cu F11 N3 O'
_chemical_formula_weight         673.99
_chemical_name_systematic        '[Me2NNF6]CuONC6F5'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                77.997(2)
_cell_angle_beta                 86.159(2)
_cell_angle_gamma                75.192(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1196(9)
_cell_length_b                   11.6482(13)
_cell_length_c                   14.8107(17)
_cell_measurement_reflns_used    7096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9555
_cell_measurement_theta_min      2.595
_cell_volume                     1324.5(3)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics
'XSEED; Barbour, L. J. (2001) J. Supramol. Chem. 1, 189-191.'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.250
_diffrn_reflns_theta_min         1.406
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.411
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0457P)^2^+0.9657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5572
_reflns_number_total             6507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04046_si_008.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 4126246--4126248.cif.'
_cod_database_code               4126247
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              29922
_shelx_hkl_checksum              43405