1-(4-Nitrophenyl)-3,5-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole acetone hemisolvate
Ge, Wen-Zhong; Acta Crystallographica Section E 62 (2006) o3109–o3110; doi:10.1107/S1600536806024147

data_2209485
_publ_section_title
;
 1-(4-Nitrophenyl)-3,5-diphenyl-4,5-dihydro-1<i>H</i>-pyrazole acetone
 hemisolvate
;
_journal_coeditor_code           ER2008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3109
_journal_page_last               o3110
_journal_paper_doi               10.1107/S1600536806024147
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C21 H17 N3 O2, 0.5C3 H6 O'
_chemical_formula_moiety         'C21 H17 N3 O2, 0.5C3 H6 O'
_chemical_formula_sum            'C22.5 H20 N3 O2.5'
_chemical_formula_weight         372.42
_chemical_name_systematic
;
1-(4-nitrophenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole
;
_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
_cell_angle_alpha                75.68(3)
_cell_angle_beta                 68.86(3)
_cell_angle_gamma                81.52(3)
_cell_formula_units_Z            4
_cell_length_a                   11.605(2)
_cell_length_b                   12.150(2)
_cell_length_c                   14.846(3)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.1
_cell_volume                     1887.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15422
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.088P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                4059
_reflns_number_total             7750
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2008.cif
_cod_data_source_block           I
_cod_database_code               2209485
_cod_database_fobs_code          2209485