3,5-Bis(2,4-dinitrophenyl)-4-nitro-1<i>H</i>-pyrazole acetone monosolvate
Mathivathanan, Logesh; Acta Crystallographica Section E 68 (2012) o411–; doi:10.1107/S1600536812001146

data_2233603
_publ_section_title
;
 3,5-Bis(2,4-dinitrophenyl)-4-nitro-1<i>H</i>-pyrazole acetone monosolvate
;
_journal_coeditor_code           QK2027
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o411
_journal_paper_doi               10.1107/S1600536812001146
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H7 N7 O10, C3 H6 O'
_chemical_formula_moiety         'C15 H7 N7 O10, C3 H6 O'
_chemical_formula_sum            'C18 H13 N7 O11'
_chemical_formula_weight         503.35
_chemical_name_common            bis(2,4-dinitrophenyl)-4-nitropyrazole
_chemical_name_systematic
;
3,5-Bis(2,4-dinitrophenyl)-4-nitro-1<i>H</i>-pyrazole acetone monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.944(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.886(10)
_cell_length_b                   7.678(5)
_cell_length_c                   19.801(13)
_cell_measurement_reflns_used    5811
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.13
_cell_volume                     2187(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15182
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polygon
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.272
_refine_ls_extinction_coef       0.0141(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+1.6838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                2703
_reflns_number_total             5041
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qk2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        2187(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233603
_cod_database_fobs_code          2233603