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_7111453
_publ_section_title
;
 Doubly N-fused meso-aryl substituted hexaphyrins(1.1.1.1.1.1)
;
_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         'C74 H43 Cl6 F13 N6 O6 '
_chemical_formula_sum            'C74 H43 Cl6 F13 N6 O6'
_chemical_formula_weight         1571.89
_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'
_audit_creation_date             2004-06-23
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                77.877(4)
_cell_angle_beta                 89.139(4)
_cell_angle_gamma                83.136(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9826(7)
_cell_length_b                   15.903(1)
_cell_length_c                   27.941(2)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3442.9(5)
_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 0.9679
_diffrn_measured_fraction_theta_max 0.9679
_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  0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67408
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.75
_refine_diff_density_min         -2.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.478
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     989
_refine_ls_number_reflns         10421
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0078Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                10421
_reflns_number_total             15308
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b410011esup1.cif
_cod_data_source_block           dimetho-F5-fuse
_cod_original_cell_volume        3443.0(5)
_cod_original_formula_sum        'C74 H43 Cl6 F13 N6 O6 '
_cod_database_code               7111453