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_4129554
_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 H10 I2'
_chemical_formula_sum            'C9 H10 I2'
_chemical_formula_weight         371.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.5910
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.4062
_cell_length_b                   6.9907
_cell_length_c                   18.0839
_cell_measurement_reflns_used    977
_cell_measurement_temperature    100
_cell_measurement_theta_max      60.55
_cell_measurement_theta_min      5.03
_cell_volume                     1032.946
_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  'SHELXL97 (Sheldrick, 2008)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.986
_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  0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6895
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.130
_diffrn_reflns_theta_max         68.130
_diffrn_reflns_theta_min         5.032
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    47.316
_exptl_absorpt_correction_T_max  0.094
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.96
_refine_diff_density_min         -3.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1860
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                1478
_reflns_number_total             1860
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5b08215_si_002.cif
_cod_data_source_block           140416_DIM
_cod_original_cell_volume        1032.9506
_cod_database_code               4129554