Two new polytypes of 2,4,6-tribromobenzonitrile
Britton, Doyle; Noland, Wayland E.; Tritch, Kenneth J.; Acta Crystallographica Section E 72 (2016) 178–183; doi:10.1107/S2056989016000256

data_2241462
_publ_section_title
;
 Two new polytypes of 2,4,6-tribromobenzonitrile
;
_journal_coeditor_code           LH5796
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              178
_journal_page_last               183
_journal_paper_doi               10.1107/S2056989016000256
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C7 H2 Br3 N'
_chemical_formula_moiety         'C7 H2 Br3 N'
_chemical_formula_sum            'C7 H2 Br3 N'
_chemical_formula_weight         339.83
_chemical_name_systematic
;
 2,4,6-Tribromobenzonitrile - polytype I
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           <i>SHELXTL</i>
_cell_angle_alpha                90.00
_cell_angle_beta                 94.970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8742(15)
_cell_length_b                   10.247(3)
_cell_length_c                   8.683(3)
_cell_measurement_reflns_used    2049
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.35
_cell_volume                     432.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,
2004),
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker 1K area-detector diffractometer
;
_diffrn_measurement_method       '\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  0.1270
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4093
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.934
_exptl_absorpt_correction_T_max  0.248
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                856
_reflns_number_total             1024
_reflns_threshold_expression     '>2\s(I) '
_cod_data_source_file            lh5796sup1.cif
_cod_data_source_block           RCN-I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2241462
_cod_database_fobs_code          2241462