3,5-Dibromobenzonitrile
Noland, Wayland E.; Tritch, Kenneth J.; IUCrData 3 (2018) x180059–; doi:10.1107/S2414314618000597

data_1548675
_publ_section_title
;
 3,5-Dibromobenzonitrile
;
_journal_coeditor_code           SJ4154
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180059
_journal_paper_doi               10.1107/S2414314618000597
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C7 H3 Br2 N'
_chemical_formula_moiety         'C7 H3 Br2 N'
_chemical_formula_sum            'C7 H3 Br2 N'
_chemical_formula_weight         260.92
_chemical_melting_point          367
_chemical_name_common            I
_chemical_name_systematic        3,5-Dibromobenzonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 97.440(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0047(2)
_cell_length_b                   13.2585(8)
_cell_length_c                   7.3356(4)
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.36
_cell_measurement_theta_min      2.80
_cell_volume                     386.21(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS VENTURE PHOTON-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.365
_diffrn_reflns_theta_min         2.800
_exptl_absorpt_coefficient_mu    10.410
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al</i>., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_description       needle
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.493
_refine_ls_extinction_coef       0.0102(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+0.2462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                1696
_reflns_number_total             1945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4154sup1.cif
_cod_data_source_block           I
_cod_database_code               1548675
_cod_database_fobs_code          1548675
_shelx_estimated_absorpt_t_min   0.231
_shelx_estimated_absorpt_t_max   0.625
_shelx_hkl_checksum              42029
_shelx_res_checksum              78529
_shelxl_version_number           2014/6