4-[2,3-Dibromo-3-(4-bromophenyl)propanoyl]-2-phenyl-1,2,3-oxadiazol-2-ium-5-olate
Fun, Hoong-Kun; Shahani, Tara; Nithinchandra; Kalluraya, Balakrishna; Acta Crystallographica Section E 66 (2010) o2818–o2819; doi:10.1107/S1600536810040493

data_2227998
_publ_section_title
;
 4-[2,3-Dibromo-3-(4-bromophenyl)propanoyl]-2-phenyl-1,2,3-oxadiazol-2-ium-5-olate
;
_journal_coeditor_code           SJ5039
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2818
_journal_page_last               o2819
_journal_paper_doi               10.1107/S1600536810040493
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H11 Br3 N2 O3'
_chemical_formula_moiety         'C17 H11 Br3 N2 O3'
_chemical_formula_sum            'C17 H11 Br3 N2 O3'
_chemical_formula_weight         531.01
_chemical_name_systematic
;
4-[2,3-Dibromo-3-(4-bromophenyl)propanoyl]-2-phenyl-1,2,3-oxadiazol-2-
ium-5-olate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.9730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6996(3)
_cell_length_b                   5.83220(10)
_cell_length_c                   18.2445(3)
_cell_measurement_reflns_used    9198
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.39
_cell_volume                     1810.62(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20140
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.702
_exptl_absorpt_correction_T_max  0.5052
_exptl_absorpt_correction_T_min  0.1594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5243
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.3541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                4218
_reflns_number_total             5243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227998
_cod_database_fobs_code          2227998