Crystal structure of 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin nitrobenzene disolvate
Baptayev, Bakhytzhan; Adilov, Salimgerey; Acta Crystallographica Section E 74 (2018) 55–58; doi:10.1107/S2056989017017868

data_2242346
_publ_section_title
;
 Crystal structure of
 5,15-bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin nitrobenzene
 disolvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              55
_journal_page_last               58
_journal_paper_doi               10.1107/S2056989017017868
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C46 H32 N6 O4, 2C6 H5 N O2'
_chemical_formula_moiety         'C46 H32 N6 O4, 2(C6 H5 N O2)'
_chemical_formula_sum            'C58 H42 N8 O8'
_chemical_formula_weight         979.03
_chemical_name_systematic
;
5,15-Bis(4-methylphenyl)-10,20-bis(4-nitrophenyl)porphyrin nitrobenzene
disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                76.710(5)
_cell_angle_beta                 79.440(5)
_cell_angle_gamma                78.173(5)
_cell_formula_units_Z            1
_cell_length_a                   7.957(3)
_cell_length_b                   9.656(3)
_cell_length_c                   16.568(5)
_cell_measurement_reflns_used    832
_cell_measurement_temperature    193
_cell_measurement_theta_max      55.401
_cell_measurement_theta_min      5.510
_cell_volume                     1200.1(7)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
SMART (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), SHELXTL (Sheldrick,
2008) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
<i>Olex2.refine</i> (Bourhis <i>et al.</i>,  2015)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.9841
_diffrn_measured_fraction_theta_max 0.9596
_diffrn_measurement_device       'Bruker APEXII CCD'
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_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       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7891
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.3546
_exptl_crystal_description       plate
_exptl_crystal_F_000             510.2496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.8013
_refine_diff_density_min         -0.3662
_refine_ls_goodness_of_fit_ref   1.0465
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0465
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+0.7087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                4072
_reflns_number_total             5512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5408sup1.cif
_cod_data_source_block           I
_cod_database_code               2242346
_cod_database_fobs_code 2242346