Defining the Electronic and Geometric Structure of One-Electron Oxidized Copper-Bis-phenoxide Complexes
Tim Storr; Pratik Verma; Russell C. Pratt; Erik C. Wasinger; Yuichi Shimazaki; T. Daniel P. Stack; Journal of the American Chemical Society 130 (2008) 15448–15459; doi:10.1021/ja804339m

data_4108662
_publ_contact_author_email       stack@stanford.edu
_publ_contact_author_fax         650-725-0259
_publ_contact_author_name        'T. Daniel P. Stack'
_publ_contact_author_phone       650-725-8736
_publ_section_title
;
 Defining the Electronic and Geometric Structure of One-Electron Oxidized
 Copper-Bis-phenoxide Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15448
_journal_page_last               15459
_journal_paper_doi               10.1021/ja804339m
_journal_volume                  130
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H52 Cu N2 O2, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C37 H54 Cl2 Cu F6 N2 O2 Sb'
_chemical_formula_weight         929.01
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.073(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.646(6)
_cell_length_b                   9.8921(16)
_cell_length_c                   22.981(4)
_cell_measurement_reflns_used    3604
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.66
_cell_volume                     8224(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38074
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.7720
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'dichroic (red/green)'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       rod
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.374
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
'Flack H D (1983), 6728 Friedel Pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         14444
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+82.6263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                13142
_reflns_number_total             14444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804339m_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4108662