1-(4-Bromophenyl)-2-{5-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-ylsulfanyl}ethanone
Xiao, Shan-Mei; Acta Crystallographica Section E 65 (2009) o273–; doi:10.1107/S1600536809000403

data_2220708
_publ_section_title
1-(4-Bromophenyl)-2-{5-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4-phenyl-4<i>H</i>-1,2,4-triazol-3-ylsulfanyl}ethanone
_journal_coeditor_code           BQ2115
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o273
_journal_paper_doi               10.1107/S1600536809000403
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H20 Br N5 O S'
_chemical_formula_moiety         'C22 H20 Br N5 O S'
_chemical_formula_sum            'C22 H20 Br N5 O S'
_chemical_formula_weight         482.40
_chemical_name_systematic
;1-(4-Bromophenyl)-2-{5-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4-phenyl-
4<i>H</i>-1,2,4-triazol-3-ylsulfanyl}ethanone
;
_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           SHELXL-97
_cell_angle_alpha                94.561(4)
_cell_angle_beta                 97.659(4)
_cell_angle_gamma                103.086(4)
_cell_formula_units_Z            2
_cell_length_a                   8.705(2)
_cell_length_b                   9.173(2)
_cell_length_c                   14.564(4)
_cell_measurement_reflns_used    1669
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.56
_cell_volume                     1115.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5704
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.6744
_exptl_absorpt_correction_T_min  0.5916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.4689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2419
_reflns_number_total             3914
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2115.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_original_cell_volume        1115.3(5)
_cod_database_code               2220708
_cod_database_fobs_code          2220708