Waves of Halogen‒Halogen Bond Formation in the Cocrystallization of Hexabromobenzene and 1,2,4,5-Tetrabromobenzene with C70
Ghiassi, Kamran B.; Wescott, Joseph; Chen, Susanne Y.; Balch, Alan L.; Olmstead, Marilyn M.; Crystal Growth & Design 15 (2015) 2480–; doi:10.1021/acs.cgd.5b00256

data_4513052
_publ_section_title
;
 Waves of Halogen--Halogen Bond Formation in the Cocrystallization of
 Hexabromobenzene and 1,2,4,5-Tetrabromobenzene with C70
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2480
_journal_paper_doi               10.1021/acs.cgd.5b00256
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C70, C6 Br6, C6 H6'
_chemical_formula_sum            'C82 H6 Br6'
_chemical_formula_weight         1470.33
_chemical_name_common            'C70 . C6Br6 . C6H6'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                92.7676(15)
_cell_angle_beta                 91.2288(15)
_cell_angle_gamma                93.6104(15)
_cell_formula_units_Z            4
_cell_length_a                   10.1941(11)
_cell_length_b                   13.0528(13)
_cell_length_c                   34.839(4)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.63
_cell_measurement_theta_min      2.86
_cell_volume                     4619.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchroton
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            68817
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.638
_diffrn_reflns_theta_min         2.553
_diffrn_source                   'ALS, Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    6.503
_exptl_absorpt_correction_T_max  0.436
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.661
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1615
_refine_ls_number_reflns         27807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20580
_reflns_number_total             27807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00256_si_002.cif
_cod_data_source_block           kbg53
_cod_original_cell_volume        4619.8(8)
_cod_database_code               4513052
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.737
_shelx_res_checksum              30246
_shelx_hkl_checksum              2114