Crystal structures of three <i>N</i>-aryl-2,2,2-tribromoacetamides
Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Supriya, G. M.; Lakshmikantha, H. N.; Suchetan, P. A.; Acta Crystallographica Section E 71 (2015) 1048–1053; doi:10.1107/S2056989015015248

data_2241032
_publ_section_title
;
 Crystal structures of three <i>N</i>-aryl-2,2,2-tribromoacetamides
;
_journal_coeditor_code           HB7472
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1048
_journal_page_last               1053
_journal_paper_doi               10.1107/S2056989015015248
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C8 H5 Br3 F N O'
_chemical_formula_moiety         'C8 H5 Br3 F N O'
_chemical_formula_sum            'C8 H5 Br3 F N O'
_chemical_formula_weight         389.86
_chemical_melting_point          434
_chemical_name_systematic
;
2,2,2-Tribromo-<i>N</i>-(4-fluorophenyl)acetamide
;
_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                 100.4850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9830(9)
_cell_length_b                   6.1095(3)
_cell_length_c                   10.1508(6)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.26
_cell_measurement_theta_min      5.30
_cell_volume                     1035.64(10)
_computing_cell_refinement
;
APEX2 and SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6934
_diffrn_reflns_theta_full        64.26
_diffrn_reflns_theta_max         64.26
_diffrn_reflns_theta_min         5.30
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  5
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    14.328
_exptl_absorpt_correction_T_max  0.043
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.014
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0755P)^2^+4.7440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                1664
_reflns_number_total             1674
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hb7472sup1.cif
_cod_data_source_block           III
_cod_database_code               2241032
_cod_database_fobs_code          2241032