1-(4-Fluorophenyl)-2-{4-phenyl-5-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-4<i>H</i>-1,2,4-triazol-3-ylsulfanyl}ethanone
Xu, Liang-Zhong; Li, Kai; Liu, Jin-Hong; Zhou, Kai; Li, Wei-Hua; Hou, Bao-Rong; Acta Crystallographica Section E 61 (2005) o2338–o2339; doi:10.1107/S1600536805020301

data_2206526
_publ_section_title
1-(4-Fluorophenyl)-2-{4-phenyl-5-[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]-4<i>H</i>-1,2,4-triazol-3-ylsulfanyl}ethanone
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2338
_journal_page_last               o2339
_journal_paper_doi               10.1107/S1600536805020301
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C19 H15 F N6 O S'
_chemical_formula_sum            'C19 H15 F N6 O S'
_chemical_formula_weight         394.43
_chemical_name_systematic
;2-(5-((1H-1,2,4-Triazol-1-yl)methyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)-1-(4-
fluorophenyl)ethanone
;
_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                 95.996(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.838(3)
_cell_length_b                   14.976(3)
_cell_length_c                   10.611(3)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.81
_cell_volume                     1870.9(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10428
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.5833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                2178
_reflns_number_total             3823
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz6095.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     '-P 2yb c'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2206526
_cod_database_fobs_code          2206526