Crystal structures and properties of a monoprotonated porphyrin.
Honda, Tatsuhiko; Kojima, Takahiko; Fukuzumi, Shunichi; Chemical communications (Cambridge, England) 34 (2009) 4994–4996; doi:10.1039/b910077f

data_7104679
_publ_section_title
;
 Crystal structures and properties of a monoprotonated porphyrin.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4994
_journal_page_last               4996
_journal_paper_doi               10.1039/b910077f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C101 H68 Cl2 N4 O4 S '
_chemical_formula_sum            'C101 H68 Cl2 N4 O4 S'
_chemical_formula_weight         1504.64
_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'
_cell_angle_alpha                74.873(7)
_cell_angle_beta                 79.655(8)
_cell_angle_gamma                68.318(7)
_cell_formula_units_Z            2
_cell_length_a                   16.024(3)
_cell_length_b                   16.575(3)
_cell_length_c                   18.866(4)
_cell_measurement_reflns_used    8193
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4475.6(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18122
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.59
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         16425
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.0270
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2992
_reflns_number_gt                6698
_reflns_number_total             16425
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b910077f.txt
_cod_data_source_block           '__26-An-tol-meta'
_cod_original_formula_sum        'C101 H68 Cl2 N4 O4 S '
_cod_database_code               7104679