Doubly N-fused meso-aryl substituted hexaphyrins(1.1.1.1.1.1)
Suzuki, Masaaki; Taniguchi, Ryuichiro; Osuka, Atsuhiro; Chemical Communications  (2004) 2682–2683; doi:10.1039/b410011e

data_7111455
_publ_section_title
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 Doubly N-fused meso-aryl substituted hexaphyrins(1.1.1.1.1.1)
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_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2682
_journal_page_last               2683
_journal_paper_doi               10.1039/b410011e
_journal_year                    2004
_chemical_formula_moiety         'C96 H80 F22 N6 O10 '
_chemical_formula_sum            'C96 H80 F22 N6 O10'
_chemical_formula_weight         1895.66
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2004-06-23
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.436(8)
_cell_length_b                   34.436(8)
_cell_length_c                   17.721(5)
_cell_measurement_reflns_used    34201
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.0
_cell_volume                     21014(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9570
_diffrn_measured_fraction_theta_max 0.9570
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23548
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9760.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     644
_refine_ls_number_reflns         3737
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0100Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                3737
_reflns_number_total             11904
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b410011esup1.cif
_cod_data_source_block           neopen-fuse
_cod_depositor_comments
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2018-09-03
Absurd Z value fixed
                 miguel
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_cod_original_formula_units_Z            10
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C96 H80 F22 N6 O10 '
_cod_database_code               7111455