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_4302942
_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         'C38 H25 Cu N4 O '
_chemical_formula_sum            'C38 H25 Cu N4 O'
_chemical_formula_weight         617.17
_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                 90.383(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.489(6)
_cell_length_b                   22.164(12)
_cell_length_c                   12.456(7)
_cell_measurement_reflns_used    6162
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     2896(3)
_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 0.782
_diffrn_measured_fraction_theta_max 0.782
_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  0.056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12434
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     422
_refine_ls_number_reflns         2525
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    11.9020    -3.6065    6.5707
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2473
_reflns_number_total             6911
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic900744v_si_002_2.cif
_cod_data_source_block           '__abra10MeOa'
_cod_original_formula_sum        'C38 H25 Cu N4 O '
_cod_database_code               4302942