Crystal structure of 1-(2,4-dinitrophenyl)-3,5-diphenyl-1<i>H</i>-pyrazole
Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Albayati, Mustafa R.; Mohamed, Alaa F.; Acta Crystallographica Section E 71 (2015) o931–o932; doi:10.1107/S2056989015021350

data_2241310
_publ_section_title
;
 Crystal structure of
 1-(2,4-dinitrophenyl)-3,5-diphenyl-1<i>H</i>-pyrazole
;
_journal_coeditor_code           QM2114
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o931
_journal_page_last               o932
_journal_paper_doi               10.1107/S2056989015021350
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C21 H14 N4 O4'
_chemical_formula_moiety         'C21 H14 N4 O4'
_chemical_formula_sum            'C21 H14 N4 O4'
_chemical_formula_weight         386.36
_chemical_name_systematic
;
1-(2,4-Dinitrophenyl)-3,5-diphenyl-1<i>H</i>-pyrazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2170(5)
_cell_length_b                   12.9467(10)
_cell_length_c                   19.3006(14)
_cell_measurement_reflns_used    4944
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.1223
_cell_measurement_theta_min      2.6324
_cell_volume                     1803.4(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17283
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         29.138
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1193 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.3(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                3401
_reflns_number_total             4635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qm2114sup1.cif
_cod_data_source_block           I
_cod_database_code               2241310
_cod_database_fobs_code          2241310
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              11827
_shelx_res_checksum              30192