1,1'-Bis(2-nitrophenyl)-5,5'-dipropyl-3,3'-bipyrazole
Bouabdallah, Ibrahim; Ramdani, Abdelkrim; Zidane, Ismail; Eddike, Driss; Tillard, Monique; Belin, Claude; Acta Crystallographica Section E 61 (2005) o4243–o4245; doi:10.1107/S1600536805037785

data_2207475
_publ_section_title
;
 1,1'-Bis(2-nitrophenyl)-5,5'-dipropyl-3,3'-bipyrazole
;
_journal_coeditor_code           CF6473
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4243
_journal_page_last               o4245
_journal_paper_doi               10.1107/S1600536805037785
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H24 N6 O4'
_chemical_formula_moiety         'C24 H24 N6 O4'
_chemical_formula_sum            'C24 H24 N6 O4'
_chemical_formula_weight         460.49
_chemical_name_systematic
;
5,5'-Dipropyl-1,1'-bis(2-nitrophenyl)-3,3'-bipyrazole
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7200(10)
_cell_length_b                   16.200(2)
_cell_length_c                   18.058(2)
_cell_measurement_reflns_used    4517
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.87
_cell_volume                     2258.4(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.11
_diffrn_reflns_av_sigmaI/netI    0.11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33955
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.253
_refine_ls_extinction_coef       0.0055(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0759
_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^)+(0.042P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                2187
_reflns_number_total             2582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6473.cif
_cod_data_source_block           I
_cod_original_cell_volume        2258.5(5)
_cod_database_code               2207475
_cod_database_fobs_code          2207475