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_4513053
_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, 2(C6 H2 Br4), C S2'
_chemical_formula_sum            'C83 H4 Br8 S2'
_chemical_formula_weight         1704.26
_chemical_name_common            'C70 . 2 C6H2Br4 . CS2'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.620(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.620(7)
_cell_length_b                   22.401(14)
_cell_length_c                   10.652(7)
_cell_measurement_reflns_used    7284
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      3.21
_cell_volume                     2531(3)
_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-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23193
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         2.640
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.480
_exptl_absorpt_correction_T_max  0.430
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0801P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4115
_reflns_number_total             5101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00256_si_002.cif
_cod_data_source_block           kbg79
_cod_database_code               4513053
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.294
_shelx_estimated_absorpt_t_max   0.697
_shelx_res_checksum              2948
_shelx_hkl_checksum              42942