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_7104680
_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         'C144 H106 N4 O5 '
_chemical_formula_sum            'C144 H106 N4 O5'
_chemical_formula_weight         1972.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.722(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.383(1)
_cell_length_b                   20.782(1)
_cell_length_c                   29.219(1)
_cell_measurement_reflns_used    49168
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     10844.1(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_measured_fraction_theta_full 100.0000
_diffrn_measured_fraction_theta_max 27.4835
_diffrn_measurement_details
' 0.30 degrees, 40.0 sec, detector distance 45.00 mm'
_diffrn_measurement_device_type  'Rigaku AFC7'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11309
_diffrn_reflns_theta_full        27.4835
_diffrn_reflns_theta_max         27.4835
_diffrn_reflns_theta_min         3.0088
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4152.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         11309
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.0440
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+10.1244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                8421
_reflns_number_total             11309
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b910077f.txt
_cod_data_source_block           '_Templatetexray.inf'
_cod_original_formula_sum        'C144 H106 N4 O5 '
_cod_database_code               7104680