Collective In-Plane Molecular Rotator Based on Dibromoiodomesitylene π-Stacks.
Ichikawa, Jun-ichi; Hoshino, Norihisa; Takeda, Takashi; Akutagawa, Tomoyuki; Journal of the American Chemical Society 137 (2015) 13155–13160; doi:10.1021/jacs.5b08215

data_4129553
_publ_section_title
;
 Collective In-Plane Molecular Rotator Based on Dibromoiodomesitylene
 \p-Stacks.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13155
_journal_page_last               13160
_journal_paper_doi               10.1021/jacs.5b08215
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C9 H9 Br2 I'
_chemical_formula_sum            'C9 H9 Br2 I'
_chemical_formula_weight         403.88
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                119.9150
_cell_angle_beta                 95.2540
_cell_angle_gamma                107.1970
_cell_formula_units_Z            2
_cell_length_a                   7.7672
_cell_length_b                   9.2673
_cell_length_c                   9.2845
_cell_measurement_reflns_used    3032
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      5.55
_cell_volume                     529.812
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            5784
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         5.556
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.131
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             372.00
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1763
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    3459.5300    4764.1200    1356.1900
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                1669
_reflns_number_total             1895
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5b08215_si_002.cif
_cod_data_source_block           DBIM8
_cod_original_cell_volume        529.8147
_cod_database_code               4129553