<i>meso</i>-Tetrakis[4-(heptyloxy)phenyl]porphyrin
Zhao, Hong-Bin; Chen, Liang; Wang, Bang-Ying; Liao, Jun-Xu; Xu, Yong-Jun; Acta Crystallographica Section C 69 (2013) 651–653; doi:10.1107/S0108270113011232

data_2018977
_publ_section_title
;
 <i>meso</i>-Tetrakis[4-(heptyloxy)phenyl]porphyrin
;
_journal_coeditor_code           MX3095
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              651
_journal_page_last               653
_journal_paper_doi               10.1107/S0108270113011232
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C72 H86 N4 O4'
_chemical_formula_moiety         'C72 H86 N4 O4'
_chemical_formula_sum            'C72 H86 N4 O4'
_chemical_formula_weight         1071.45
_chemical_name_systematic
;
<i>meso</i>-Tetrakis[4-(heptyloxy)phenyl]porphyrin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.9611(10)
_cell_length_b                   19.1464(12)
_cell_length_c                   10.1620(6)
_cell_measurement_reflns_used    3478
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.23
_cell_measurement_theta_min      2.27
_cell_volume                     3104.6(3)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15401
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0568P)^2^+0.7417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                4393
_reflns_number_total             5897
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3095.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018977
_cod_database_fobs_code          2018977