Extremely large cavity assembled by self-interlocking of distorted biconcave porphyrins.
Uno, Hidemitsu; Watanabe, Hikaru; Yamashita, Yuko; Ono, Noboru; Organic & biomolecular chemistry 3 (2005) 448–453; doi:10.1039/b413082k

data_7150022
_publ_section_title
;
 Extremely large cavity assembled by self-interlocking of distorted
 biconcave porphyrins.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              448
_journal_page_last               453
_journal_paper_doi               10.1039/b413082k
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C108 H60 N4, 2(C6 H6), 7(C H2 Cl2)'
_chemical_formula_sum            'C127 H88 Cl14 N4'
_chemical_formula_weight         2166.46
_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
_cell_angle_alpha                78.364(9)
_cell_angle_beta                 63.381(6)
_cell_angle_gamma                88.391(10)
_cell_formula_units_Z            2
_cell_length_a                   16.2354(18)
_cell_length_b                   18.758(3)
_cell_length_c                   19.2789(17)
_cell_measurement_reflns_used    13684
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5128.0(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  'SHELXL-97 and PLATON SQUEEZE'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.1819
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            104772
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.069
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         22806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                10520
_reflns_number_total             22806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413082k.txt
_cod_data_source_block           '__12-7CH2Cl2-2PhHsqueezed(12-PhH)'
_cod_original_cell_volume        5127.9(10)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C127 H88 Cl14 N4 '
_cod_database_code               7150022