Crystal structure of <i>meso</i>-tetrakis(4-nitrophenyl)porphyrin nitrobenzene disolvate
Seredyuk, Maksym; Gumienna‒Kontecka, Elzbieta; Brzuszkiewicz, Anna; Iskenderov, Turganbay S.; Kalibabchuk, Valentina A.; Acta Crystallographica Section E 70 (2014) o1147–o1148; doi:10.1107/S1600536814021503

data_2240034
_publ_section_title
;
 Crystal structure of <i>meso</i>-tetrakis(4-nitrophenyl)porphyrin
 nitrobenzene disolvate
;
_journal_coeditor_code           XU5821
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1147
_journal_page_last               o1148
_journal_paper_doi               10.1107/S1600536814021503
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C44 H26 N8 O8, 2C6 H5 N O2'
_chemical_formula_moiety         'C44 H26 N8 O8, 2(C6 H5 N O2)'
_chemical_formula_sum            'C56 H36 N10 O12'
_chemical_formula_weight         1040.95
_chemical_name_systematic
;
<i>meso</i>-Tetrakis(4-nitrophenyl)porphyrin nitrobenzene disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.43(5)
_cell_angle_beta                 95.37(4)
_cell_angle_gamma                102.17(4)
_cell_formula_units_Z            1
_cell_length_a                   7.949(4)
_cell_length_b                   10.134(5)
_cell_length_c                   16.444(8)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6530
_cell_measurement_theta_min      2.7594
_cell_volume                     1232.4(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Agilent Xcalibur \k-axis diffractometer with a Ruby CCD detector'
_diffrn_measurement_method       \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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10625
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+0.6248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.2752
_reflns_number_gt                3437
_reflns_number_total             5284
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5821sup1.cif
_cod_data_source_block           I
_cod_database_code               2240034
_cod_database_fobs_code          2240034