2-Bromo-2-(5-bromo-1<i>H</i>-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)ethanone
Wan, Kun; Fang, Bo; Wang, Guang-Zhou; Zhou, Cheng-He; Acta Crystallographica Section E 66 (2010) o986–; doi:10.1107/S1600536810011359

data_2225648
_publ_section_title
;
 2-Bromo-2-(5-bromo-1<i>H</i>-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)ethanone
;
_journal_coeditor_code           LH5016
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o986
_journal_paper_doi               10.1107/S1600536810011359
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H5 Br2 F2 N3 O'
_chemical_formula_moiety         'C10 H5 Br2 F2 N3 O'
_chemical_formula_sum            'C10 H5 Br2 F2 N3 O'
_chemical_formula_weight         380.99
_chemical_name_systematic
;
2-Bromo-2-(5-bromo-1<i>H</i>-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)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                 104.916(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.273(2)
_cell_length_b                   9.375(2)
_cell_length_c                   14.982(3)
_cell_measurement_reflns_used    1838
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.479
_cell_measurement_theta_min      2.273
_cell_volume                     1258.6(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6096
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_T_max  0.203
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0482P)^2^+0.5764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                1577
_reflns_number_total             2206
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5016.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 
;
_cod_original_cell_volume        1258.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225648
_cod_database_fobs_code          2225648