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

data_4333251
_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_sum            'C40 H23 Co F9 N4 P'
_chemical_formula_weight         820.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.105(2)
_cell_angle_beta                 90.5271(19)
_cell_angle_gamma                103.6385(13)
_cell_formula_units_Z            4
_cell_length_a                   13.2837(14)
_cell_length_b                   16.1744(18)
_cell_length_c                   17.2619(18)
_cell_measurement_reflns_used    8349
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.3
_cell_volume                     3344.3(6)
_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 0.834
_diffrn_measured_fraction_theta_max 0.834
_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  0.017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31388
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         13438
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.0248
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    15.1237    -1.6163    10.2889
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                13369
_reflns_number_total             16982
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             4324827
_cod_data_source_file            ic1017032sup1.cif
_cod_data_source_block           '__Thomas_Co_X1'
_cod_original_formula_sum        'C80 H46 Co2 F18 N8 P2 '
_cod_database_code               4333251