Corroles Cannot Ruffle
Thomas, Kolle E.; Conradie, Jeanet; Hansen, Lars Kristian; Ghosh, Abhik; Inorganic Chemistry 50 (2011) 3247–3251; doi:10.1021/ic1017032

data_4324828
_publ_section_title
;
 Corroles Cannot Ruffle
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3247
_journal_page_last               3251
_journal_paper_doi               10.1021/ic1017032
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C23 H8 Cu F12 N4 '
_chemical_formula_sum            'C23 H8 Cu F12 N4'
_chemical_formula_weight         631.87
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.366(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.97(2)
_cell_length_b                   4.368(3)
_cell_length_c                   22.706(19)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.4
_cell_volume                     2219(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 0.794
_diffrn_measured_fraction_theta_max 0.794
_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  0.028
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            5095
_diffrn_reflns_theta_full        30.29
_diffrn_reflns_theta_max         30.29
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.68
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     378
_refine_ls_number_reflns         3232
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          6.0935
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    1856.6800    2595.3400    851.9540
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                1945
_reflns_number_total             3229
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic1017032_si_003.cif
_cod_data_source_block           '__thomas_CuN4CF3'
_cod_original_formula_sum        'C23 H8 Cu F12 N4 '
_cod_database_code               4324828