4-{3,5-Dimethyl-4-[(<i>E</i>)-(4-methylphenyl)diazenyl]-1<i>H</i>-pyrazol-1-yl}benzonitrile
Bustos, Carlos; Schott, Eduardo; Mac-Leod-Carey, Desmond A.; Ibañez, Andres; Alvarez-Thon, Luis; Acta Crystallographica Section E 62 (2006) o2499–o2501; doi:10.1107/S1600536806019052

data_2209326
_publ_section_title
4-{3,5-Dimethyl-4-[(<i>E</i>)-(4-methylphenyl)diazenyl]-1<i>H</i>-pyrazol-1-yl}benzonitrile
_journal_coeditor_code           SJ2079
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2499
_journal_page_last               o2501
_journal_paper_doi               10.1107/S1600536806019052
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H17 N5'
_chemical_formula_moiety         'C19 H17 N5'
_chemical_formula_sum            'C19 H17 N5'
_chemical_formula_weight         315.38
_chemical_name_systematic
;
4-{3,5-Dimethyl-4-[(E)-(4-methylphenyl)diazenyl]-1H-pyrazol-1-yl}benzonitrile
;
_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                108.580(3)
_cell_angle_beta                 98.301(4)
_cell_angle_gamma                103.722(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3464(18)
_cell_length_b                   9.4021(18)
_cell_length_c                   10.422(2)
_cell_measurement_reflns_used    632
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.1
_cell_volume                     818.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
'PLATON (Spek, 2003) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6660
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0414P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.123
_refine_ls_wR_factor_ref         0.141
_reflns_number_gt                1932
_reflns_number_total             3312
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2209326
_cod_database_fobs_code          2209326