Copper Corroles Are Inherently Saddled
Abraham B. Alemayehu; Emmanuel Gonzalez; Lars Kristian Hansen; Abhik Ghosh; Inorganic Chemistry 48 (2009) 7794–7799; doi:10.1021/ic900744v

data_4302941
_publ_section_title
;
Copper Corroles Are Inherently Saddled
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7794
_journal_page_last               7799
_journal_paper_doi               10.1021/ic900744v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H23 Cu F6 N4 O '
_chemical_formula_sum            'C40 H23 Cu F6 N4 O'
_chemical_formula_weight         753.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.92(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.631(15)
_cell_length_b                   8.211(11)
_cell_length_c                   29.29(3)
_cell_measurement_reflns_used    4757
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.6
_cell_volume                     3254(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            18473
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     486
_refine_ls_number_reflns         3613
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.0505
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    8.8891    -0.0927    5.7359
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                3494
_reflns_number_total             8326
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic900744v_si_002_1.cif
_cod_data_source_block           '__abraCF3MeO'
_cod_original_cell_volume        3254(6)
_cod_original_formula_sum        'C40 H23 Cu F6 N4 O '
_cod_database_code               4302941