Dysprosium-Based Ionic Liquid Crystals: Thermal, Structural, Photo- and Magnetophysical Properties
Getsis, Anna; Balke, Benjamin; Felser, Claudia; Mudring, Anja-Verena; Crystal Growth & Design 9 (2009) 4429–; doi:10.1021/cg900463b

data_4509597
_publ_section_title
;
 Dysprosium-Based Ionic Liquid Crystals: Thermal, Structural, Photo- and
 Magnetophysical Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4429
_journal_paper_doi               10.1021/cg900463b
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C48 H93 Br6 Dy N6'
_chemical_formula_weight         1396.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.888(4)
_cell_length_b                   18.240(7)
_cell_length_c                   49.411(13)
_cell_measurement_temperature    293(2)
_cell_volume                     13418(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1399
_diffrn_reflns_av_sigmaI/netI    0.1017
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            48478
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    4.718
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5592
_refine_diff_density_max         1.924
_refine_diff_density_min         -2.042
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       0.0083(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8743
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0.634
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+258.1423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2721
_reflns_number_gt                5596
_reflns_number_total             8743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900463bsup1.cif
_cod_data_source_block           new
_cod_original_cell_volume        13417(7)
_cod_database_code               4509597