Multiple conformational changes of beta-tetraphenyl meso-hexakis(pentafluorophenyl) substituted [26] and [28]hexaphyrins(1.1.1.1.1.1).
Koide, Taro; Youfu, Katsuyuki; Saito, Shohei; Osuka, Atsuhiro; Chemical communications (Cambridge, England)  (2009) 6047–6049; doi:10.1039/b910167e

data_7104923
_publ_section_title
;
 Multiple conformational changes of beta-tetraphenyl
 meso-hexakis(pentafluorophenyl) substituted [26] and
 [28]hexaphyrins(1.1.1.1.1.1).
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6047
_journal_page_last               6049
_journal_paper_doi               10.1039/b910167e
_journal_year                    2009
_chemical_formula_moiety         'C90 H30 F30 N6, 2/3(C H Cl3)'
_chemical_formula_sum            'C90.66667 H30.66667 Cl2 F30 N6'
_chemical_formula_weight         1844.78
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.298(11)
_cell_angle_beta                 105.095(10)
_cell_angle_gamma                94.010(11)
_cell_formula_units_Z            3
_cell_length_a                   18.209(3)
_cell_length_b                   18.259(3)
_cell_length_c                   19.016(3)
_cell_measurement_reflns_used    13275
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.75
_cell_volume                     6002.0(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1582
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50467
_diffrn_reflns_theta_full        64.00
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2762
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1738
_refine_ls_number_reflns         18798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                5336
_reflns_number_total             18798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910167e.txt
_cod_data_source_block           3A_SQ
_cod_database_code               7104923
_cod_depositor_comments
;

2018-09-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C272 H92 Cl6 F90 N18'
_cod_original_formula_weight         5534.34
_cod_original_formula_moiety         '3(C90 H30 F30 N6), 2(C H Cl3)'
_cod_original_formula_units_Z            1