Nonplanar, Noninnocent, and Chiral: A Strongly Saddled Metallocorrole
Abraham B. Alemayehu; Lars Kristian Hansen; Abhik Ghosh; Inorganic Chemistry 49 (2010) 7608–7610; doi:10.1021/ic1008736

data_4316400
_publ_section_title
;
 Nonplanar, Noninnocent, and Chiral: A Strongly Saddled Metallocorrole
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7608
_journal_page_last               7610
_journal_paper_doi               10.1021/ic1008736
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H21 Br8 Cu N4 O2 '
_chemical_formula_sum            'C40 H21 Br8 Cu N4 O2'
_chemical_formula_weight         1292.41
_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                91.566(5)
_cell_angle_beta                 95.014(5)
_cell_angle_gamma                104.131(7)
_cell_formula_units_Z            2
_cell_length_a                   9.406(2)
_cell_length_b                   12.929(3)
_cell_length_c                   18.405(4)
_cell_measurement_reflns_used    3622
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      2.6
_cell_volume                     2159.5(8)
_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    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.840
_diffrn_measured_fraction_theta_max 0.840
_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       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21631
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_exptl_absorpt_coefficient_mu    7.968
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5527
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.0392
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    14.2482    -10.1844    8.3036
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                4379
_reflns_number_total             11162
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic1008736_si_001.cif
_cod_data_source_block           '__Abra_CuBr8_1a'
_cod_original_cell_volume        2159.5(9)
_cod_original_formula_sum        'C40 H21 Br8 Cu N4 O2 '
_cod_database_code               4316400