Bolaamphiphilic liquid crystals based on bis-imidazolium cations
Al Abbas, Alexandre; Heinrich, Benoît; L'Her, Matthieu; Couzigné, Emilie; Welter, Richard; Douce, Laurent; New J. Chem. 41 (2017) 2604–; doi:10.1039/C6NJ03590F

data_7056018
_publ_section_title
;
 Bolaamphiphilic liquid crystals based on bis-imidazolium cations
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              2604
_journal_paper_doi               10.1039/C6NJ03590F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C36 H48 N6 O2, 2(Ag C N)'
_chemical_formula_sum            'C38 H48 Ag2 N8 O2'
_chemical_formula_weight         864.58
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2016-07-28 deposited with the CCDC.
2017-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                95.130(2)
_cell_angle_beta                 92.580(2)
_cell_angle_gamma                100.820(3)
_cell_formula_units_Z            1
_cell_length_a                   6.4200(10)
_cell_length_b                   6.9240(10)
_cell_length_c                   22.131(2)
_cell_measurement_reflns_used    8953
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     960.5(2)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5560
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.900
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0420P)^2^+0.1103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                4694
_reflns_number_total             5559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03590f2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7056018--7056019.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7056018