A 2:1 co-crystal of 3,5-di-bromo-4-cyano-benzoic acid and anthracene.
Noland, Wayland E.; Rieger, Janel L.; Tu, Zoe H.; Tritch, Kenneth J.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1743–1746; doi:10.1107/S2056989017014815

data_2311487
_publ_section_title
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 A 2:1 co-crystal of 3,5-di-bromo-4-cyano-benzoic acid and anthracene.
;
_journal_coeditor_code           LH5854
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1743
_journal_page_last               1746
_journal_paper_doi               10.1107/S2056989017014815
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C8 H3 Br2 N O2, 0.5C14 H10'
_chemical_formula_moiety         'C8 H3 Br2 N O2, 0.5(C14 H10)'
_chemical_formula_sum            'C15 H8 Br2 N O2'
_chemical_formula_weight         394.04
_chemical_name_common            VII
_chemical_name_systematic
;
3,5-Dibromo-4-cyanobenzoic acid--anthracene (2/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                115.356(3)
_cell_angle_beta                 106.876(3)
_cell_angle_gamma                94.119(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8963(8)
_cell_length_b                   9.4701(9)
_cell_length_c                   9.5839(9)
_cell_measurement_reflns_used    2967
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      5.31
_cell_volume                     680.03(11)
_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
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-1000'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9139
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.590
_diffrn_reflns_theta_min         5.307
_exptl_absorpt_coefficient_mu    7.569
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       plate
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0369P)^2^+0.5603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2607
_reflns_number_total             2745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5854sup1.cif
_cod_data_source_block           I
_cod_database_code               2311487
_shelx_estimated_absorpt_t_min   0.343
_shelx_estimated_absorpt_t_max   0.805
_shelx_hkl_checksum              85393
_shelx_res_checksum              69439
_shelxl_version_number           2014/6