3,5-Dimethyl-1-(4-nitrophenyl)-4-[(<i>E</i>)-(2,3,4,5,6-pentafluorophenyl)diazenyl]-1<i>H</i>-pyrazole
Bustos, Carlos; Sánchez, Cristian; Schott, Eduardo; Alvarez-Thon, Luis; Fuentealba, Mauricio; Acta Crystallographica Section E 63 (2007) o1138–o1139; doi:10.1107/S160053680605464X

data_2212517
_publ_section_title
3,5-Dimethyl-1-(4-nitrophenyl)-4-[(<i>E</i>)-(2,3,4,5,6-pentafluorophenyl)diazenyl]-1<i>H</i>-pyrazole
_journal_coeditor_code           CV2167
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1138
_journal_page_last               o1139
_journal_paper_doi               10.1107/S160053680605464X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H10 F5 N5 O2'
_chemical_formula_moiety         'C17 H10 F5 N5 O2'
_chemical_formula_sum            'C17 H10 F5 N5 O2'
_chemical_formula_weight         411.30
_chemical_name_systematic
;
3,5-Dimethyl-1-(4-nitrophenyl)-4-[(E)-(2,3,4,5,6-pentafluorophenyl)diazenyl]-
1H-pyrazole
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.557(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9868(16)
_cell_length_b                   15.073(4)
_cell_length_c                   19.010(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.72
_cell_volume                     1713.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT  (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Sheldrick, 1994)'
_computing_publication_material
'PLATON (Spek, 2003) and MERCURY (Bruno <i>et al.</i>,  2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11887
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                1999
_reflns_number_total             3777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2167.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212517
_cod_database_fobs_code          2212517