Azobenzene-Based Organic Salts with Ionic Liquid and Liquid Crystalline Properties
Stappert, Kathrin; Muthmann, Johanna; Spielberg, Eike T.; Mudring, Anja-Verena; Crystal Growth & Design 15 (2015) 4701–; doi:10.1021/acs.cgd.5b01024

data_4513499
_publ_section_title
;
 Azobenzene-Based Organic Salts with Ionic Liquid and Liquid Crystalline
 Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4701
_journal_paper_doi               10.1021/acs.cgd.5b01024
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C26 H35 Br N4 O'
_chemical_formula_sum            'C26 H35 Br N4 O'
_chemical_formula_weight         499.49
_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
;
2014-10-22 # Formatted by publCIF
;
_cell_angle_alpha                94.311(19)
_cell_angle_beta                 94.775(18)
_cell_angle_gamma                90.653(14)
_cell_formula_units_Z            4
_cell_length_a                   8.0795(10)
_cell_length_b                   12.1890(15)
_cell_length_c                   27.647(5)
_cell_measurement_reflns_used    17375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.9
_cell_volume                     2705.2(7)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'Diamond (Brandenburg 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       \w
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.2315
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.8379
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
  [X-Red (Stoe & Cie, 2001) and X-Shape (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7579
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                2701
_reflns_number_total             7579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01024_si_003.cif
_cod_data_source_block           ksa21
_cod_depositor_comments
'Adding full bibliography for 4513499--4513502.cif.'
_cod_original_cell_volume        2705.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513499