Reversible Control of Crystalline Rotors by Squeezing Their Hydrogen Bond Cloud Across a Halogen Bond-Mediated Phase Transition
Lemouchi, Cyprien; Yamamoto, Hiroshi M.; Kato, Reizo; Simonov, Sergey; Zorina, Leokadiya; Rodríguez-Fortea, Antonio; Canadell, Enric; Wzietek, Pawel; Iliopoulos, Konstantinos; Gindre, Denis; Chrysos, Michael; Batail, Patrick; Crystal Growth & Design 14 (2014) 3375–; doi:10.1021/cg5002978

data_4511540
_publ_section_title
;
 Reversible Control of Crystalline Rotors by Squeezing Their Hydrogen Bond
 Cloud Across a Halogen Bond-Mediated Phase Transition
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3375
_journal_paper_doi               10.1021/cg5002978
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C24 H12 F6 I4'
_chemical_formula_sum            'C24 H12 F6 I4'
_chemical_formula_weight         921.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                112.913(5)
_cell_angle_beta                 96.345(5)
_cell_angle_gamma                93.942(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0986(5)
_cell_length_b                   11.2261(7)
_cell_length_c                   13.7829(6)
_cell_measurement_reflns_used    38311
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      39.5
_cell_measurement_theta_min      5
_cell_volume                     1279.14(13)
_computing_cell_refinement       'ndirax, Brucker software'
_computing_data_collection       'collect, Brucker software'
_computing_data_reduction        'evalccd, Brucker software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92, '
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75631
_diffrn_reflns_theta_full        39.50
_diffrn_reflns_theta_max         39.81
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.927
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.566
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         15628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0158P)^2^+1.0454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                12387
_reflns_number_total             15628
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5002978_si_002.cif
_cod_data_source_block           sad
_cod_original_cell_volume        1279.14(12)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511540