3,5-Dimethyl-4-[(<i>E</i>)-(2-nitrophenyl)diazenyl]-1-(2,3,4,5,6-pentafluorophenyl)-1<i>H</i>-pyrazole
Alvarez Thon, Luis; Bustos, Carlos; Diaz-Marín, Fernando; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 69 (2013) 101–104; doi:10.1107/S0108270112048573

data_2018737
_publ_section_title
;
 3,5-Dimethyl-4-[(<i>E</i>)-(2-nitrophenyl)diazenyl]-1-(2,3,4,5,6-pentafluorophenyl)-1<i>H</i>-pyrazole
;
_journal_coeditor_code           EM3056
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              101
_journal_page_last               104
_journal_paper_doi               10.1107/S0108270112048573
_journal_volume                  69
_journal_year                    2013
_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-4-[(<i>E</i>)-(2-nitrophenyl)diazenyl]-
1-(2,3,4,5,6-pentafluorophenyl)-1<i>H</i>-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
_audit_creation_method           SHELXL97
_cell_angle_alpha                102.690(2)
_cell_angle_beta                 100.459(2)
_cell_angle_gamma                101.986(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4932(8)
_cell_length_b                   10.5834(11)
_cell_length_c                   11.4141(12)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.349
_cell_measurement_theta_min      2.377
_cell_volume                     838.99(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6844
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3591
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2729
_reflns_number_total             3591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3056.cif
_cod_data_source_block           I
_cod_database_code               2018737
_cod_database_fobs_code          2018737