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_2241464
_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 III
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.399(4)
_cell_length_b                   10.2167(18)
_cell_length_c                   12.493(2)
_cell_measurement_reflns_used    2928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.58
_cell_volume                     2603.7(8)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
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_computing_data_reduction
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SAINT (Bruker, 2002)
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_computing_molecular_graphics
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Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
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<i>SHELXTL</i> (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,
2004),
and publCIF (Westrip, 2010)
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_computing_structure_refinement
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<i>SHELXTL</i> (Sheldrick, 2008)
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_computing_structure_solution
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<i>SHELXTL</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       24
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        '< 1'
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_exptl_absorpt_correction_T_max  0.337
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;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -0.494
_refine_ls_extinction_coef       0.00028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0096P)^2^+3.3900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                2165
_reflns_number_total             2691
_reflns_threshold_expression     >2\s(I)
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_cod_database_fobs_code          2241464