Formation of dodecaphenylporphodimethene via facile protonation of saddle-distorted dodecaphenylporphyrin.
Kojima, Takahiko; Hanabusa, Kakeru; Ohkubo, Kei; Shiro, Motoo; Fukuzumi, Shunichi; Chemical communications (Cambridge, England)  (2008) 6513–6515; doi:10.1039/b816063e

data_7103614
_publ_section_title
;
 Formation of dodecaphenylporphodimethene via facile protonation of
 saddle-distorted dodecaphenylporphyrin.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6513
_journal_page_last               6515
_journal_paper_doi               10.1039/b816063e
_journal_year                    2008
_chemical_formula_moiety         'C92 H60 Cl2 N4 Sn, C H Cl3 '
_chemical_formula_sum            'C93 H61 Cl5 N4 Sn'
_chemical_formula_weight         1530.49
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.7235(2)
_cell_length_b                   28.4110(7)
_cell_length_c                   21.1529(5)
_cell_measurement_reflns_used    29052
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.7
_cell_volume                     7045.5(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44110
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.25
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6450
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1123P)^2^+32.6609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                4434
_reflns_number_total             6450
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b816063e.txt
_cod_data_source_block           '_HANDAI'
_cod_original_formula_sum        'C93 H61 Cl5 N4 Sn '
_cod_database_code               7103614