Mesogenic, trimeric, halogen-bonded complexes from alkoxystilbazoles and 1,4-diiodotetrafluorobenzene
Bruce, Duncan W.; Metrangolo, Pierangelo; Meyer, Franck; Präsang, Carsten; Resnati, Giuseppe; Terraneo, Giancarlo; Whitwood, Adrian C.; New Journal of Chemistry 32 (2008) 477–; doi:10.1039/b709107a

data_7051774
_publ_section_title
;
 Mesogenic, trimeric, halogen-bonded complexes from alkoxystilbazoles
 and 1,4-diiodotetrafluorobenzene
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              477
_journal_paper_doi               10.1039/b709107a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C21 H27 N O, 0.5(C6 Br2 F4)'
_chemical_formula_sum            'C24 H27 Br F2 N O'
_chemical_formula_weight         463.38
_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                109.606(2)
_cell_angle_beta                 92.273(2)
_cell_angle_gamma                107.571(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6549(7)
_cell_length_b                   12.1014(12)
_cell_length_c                   13.0598(13)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.83
_cell_volume                     1073.01(18)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12387
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+0.1689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                5522
_reflns_number_total             6092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709107a.txt
_cod_data_source_block           Bromo_LC_3-8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051774