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_7111454
_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         'C86 H30 F46 N6 O14 '
_chemical_formula_sum            'C86 H30 F46 N6 O14'
_chemical_formula_weight         2245.14
_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                73.422(8)
_cell_angle_beta                 86.768(8)
_cell_angle_gamma                85.540(9)
_cell_formula_units_Z            1
_cell_length_a                   8.995(2)
_cell_length_b                   14.081(3)
_cell_length_c                   17.398(3)
_cell_measurement_reflns_used    8495
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     2104.3(7)
_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 0.9947
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20717
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1114.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.92
_refine_diff_density_min         -1.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     700
_refine_ls_number_reflns         13779
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0035Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                13779
_reflns_number_total             20717
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b410011esup1.cif
_cod_data_source_block           F5-fuse-TFA
_cod_original_cell_volume        2104.2(6)
_cod_original_formula_sum        'C86 H30 F46 N6 O14 '
_cod_database_code               7111454