Photoresponsive ionic liquid crystals based on azobenzene guanidinium salts.
Wuckert, Eugen; Harjung, Marc D.; Kapernaum, Nadia; Mueller, Carsten; Frey, Wolfgang; Baro, Angelika; Giesselmann, Frank; Laschat, Sabine; Physical chemistry chemical physics : PCCP 17 (2015) 8382–8392; doi:10.1039/c4cp04783d

data_7219187
_publ_section_title
;
 Photoresponsive ionic liquid crystals based on azobenzene guanidinium
 salts.
;
_journal_issue                   13
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8382
_journal_page_last               8392
_journal_paper_doi               10.1039/c4cp04783d
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C29 H46 N5 O2, Br, H2 O'
_chemical_formula_sum            'C29 H48 Br N5 O3'
_chemical_formula_weight         594.63
_chemical_name_systematic        6b.Br
_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
;
2014-10-20 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.159(4)
_cell_angle_beta                 88.100(3)
_cell_angle_gamma                69.662(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0979(4)
_cell_length_b                   10.1206(6)
_cell_length_c                   20.3102(12)
_cell_measurement_reflns_used    5698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.05
_cell_volume                     1526.23(15)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega- und Phi-Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26683
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.8714
_exptl_absorpt_correction_T_min  0.7709
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.078
_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     357
_refine_ls_number_reflns         7547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0403P)^2^+0.3747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                5698
_reflns_number_total             7547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp04783d2.cif
_cod_data_source_block           s1922lm
_cod_depositor_comments
'Adding full bibliography for 7219187--7219188.cif.'
_cod_database_code               7219187