Crystal structure of 2,3,5,6-tetrabromoterephthalodinitrile
Noland, Wayland E.; Schneerer, Andrew K.; Raberge, Emilie J.; Tritch, Kenneth J.; Acta Crystallographica Section E 75 (2019) 703–706; doi:10.1107/S2056989019005486

data_2242921
_publ_section_title
;
 Crystal structure of 2,3,5,6-tetrabromoterephthalodinitrile
;
_journal_coeditor_code           HB7811
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              703
_journal_page_last               706
_journal_paper_doi               10.1107/S2056989019005486
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C8 Br4 N2'
_chemical_formula_moiety         'C8 Br4 N2'
_chemical_formula_sum            'C8 Br4 N2'
_chemical_formula_weight         443.74
_chemical_melting_point          603
_chemical_name_common            BR4TN
_chemical_name_systematic
;
2,3,5,6-Tetrabromoterephthalonitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.202(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8500(6)
_cell_length_b                   9.8330(8)
_cell_length_c                   6.7540(6)
_cell_measurement_reflns_used    2993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      3.02
_cell_volume                     521.33(7)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (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
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3324
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         3.016
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    15.396
_exptl_absorpt_correction_T_max  0.4935
_exptl_absorpt_correction_T_min  0.2534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.085
_refine_diff_density_min         -1.008
_refine_ls_extinction_coef       0.0029(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+0.7909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                741
_reflns_number_total             837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7811sup1.cif
_cod_data_source_block           I
_cod_database_code               2242921
_cod_database_fobs_code          2242921
_shelx_estimated_absorpt_t_min   0.206
_shelx_estimated_absorpt_t_max   0.655
_shelx_hkl_checksum              11683
_shelx_res_checksum              53681