Ultra-fast Rotors for Molecular Machines and Functional Materials via Halogen Bonding: Crystals of 1,4-Bis(iodoethynyl)bicyclo[2.2.2]octane with Distinct Gigahertz Rotation at Two Sites
Cyprien Lemouchi; Cortnie S. Vogelsberg; Leokadiya Zorina; Sergey Simonov; Patrick Batail; Stuart E. Brown; Miguel A. Garcia-Garibay; Journal of the American Chemical Society 133 (2011) 6371–6379; doi:10.1021/ja200503j

data_4106040
_publ_contact_author_address
;
Laboratoire de Chimie et Ing\'enierie Mol\'eculaire d'Angers,
CNRS-Universit\'e d'Angers, 49045 Angers, France
;
_publ_contact_author_email       patrick.batail@univ-angers.fr
_publ_contact_author_name        'Dr. Patrick Batail'
_publ_section_title
;
 Ultra-fast Rotors for Molecular Machines and Functional Materials via
 Halogen Bonding: Crystals of 1,4-Bis(iodoethynyl)bicyclo[2.2.2]octane
 with Distinct Gigahertz Rotation at Two Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6371
_journal_page_last               6379
_journal_paper_doi               10.1021/ja200503j
_journal_volume                  133
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H12 I2'
_chemical_formula_sum            'C12 H12 I2'
_chemical_formula_weight         410.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and WinGX routine-INITIALISE'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.674(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.576(2)
_cell_length_b                   7.1977(5)
_cell_length_c                   12.2949(7)
_cell_measurement_reflns_used    7919
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     2596.8(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'combined \f/\w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29119
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    4.808
_exptl_absorpt_correction_T_max  0.648
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS of Bruker KappaCCD'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+8.7384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2901
_reflns_number_total             3954
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja200503j_si_004.cif
_cod_data_source_block           cl178-RT-final
_cod_original_cell_volume        2596.7(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4106040