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_7103615
_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 H64 N4, C H2 Cl2 '
_chemical_formula_sum            'C93 H66 Cl2 N4'
_chemical_formula_weight         1310.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2008-06-21
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.594(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.042(3)
_cell_length_b                   25.066(9)
_cell_length_c                   19.584(4)
_cell_measurement_reflns_used    1976
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      3.5
_cell_volume                     6866(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45560
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2744.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     893
_refine_ls_number_reflns         12967
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0551P)^2^+14.1219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2372
_reflns_number_gt                7004
_reflns_number_total             12967
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b816063e.txt
_cod_data_source_block           '_porphodimethene2'
_cod_original_formula_sum        'C93 H66 Cl2 N4 '
_cod_database_code               7103615