Halogen-bonded liquid crystals of 4-alkoxystilbazoles with molecular iodine: a very short halogen bond and unusual mesophase stability
Linda J. McAllister; Carsten Prasang; Joanna P.-W. Wong; Robert J. Thatcher; Adrian C. Whitwood; Bertrand Donnio; Peter O'Brien; Peter B. Karadakov; Duncan W. Bruce; Chem.Commun. 49 (2013) 3946–; doi:10.1039/c3cc41227j

data_7109171
_publ_section_title
;
 Halogen-bonded liquid crystals of 4-alkoxystilbazoles with molecular
 iodine: a very short halogen bond and unusual mesophase stability
;
_journal_name_full               Chem.Commun.
_journal_page_first              3946
_journal_paper_doi               10.1039/c3cc41227j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C21 H27 Br N O, Br'
_chemical_formula_sum            'C21 H27 Br2 N O'
_chemical_formula_weight         469.26
_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                93.248(2)
_cell_angle_beta                 92.730(3)
_cell_angle_gamma                90.372(3)
_cell_formula_units_Z            2
_cell_length_a                   4.8844(6)
_cell_length_b                   8.1363(9)
_cell_length_c                   25.803(3)
_cell_measurement_reflns_used    1906
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      2.37
_cell_volume                     1022.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15504
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.6159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                5040
_reflns_number_total             5824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41227j.txt
_cod_data_source_block           dwb0924m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109171