Rare-Earth-Containing Magnetic Liquid Crystals
Koen Binnemans; Yury G. Galyametdinov; Rik Van Deun; Duncan W. Bruce; Simon R. Collinson; Arkadiy P. Polishchuk; Ildar Bikchantaev; Wolfgang Haase; Andrey V. Prosvirin; Larisa Tinchurina; Igor Litvinov; Ajdar Gubajdullin; Ajdar Rakhmatullin; Koen Uytterhoeven; Luc Van Meervelt; Journal of the American Chemical Society 122 (2000) 4335–4344; doi:10.1021/ja993351q

data_4115990
_publ_section_title
;
 Rare-Earth-Containing Magnetic Liquid Crystals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4335
_journal_page_last               4344
_journal_paper_doi               10.1021/ja993351q
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C36 H51 N6 Nd O15'
_chemical_formula_weight         952.07
_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                98.50(2)
_cell_angle_beta                 98.870(10)
_cell_angle_gamma                92.52(2)
_cell_formula_units_Z            2
_cell_length_a                   11.455(2)
_cell_length_b                   13.859(3)
_cell_length_c                   14.101(4)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2182.4(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_publication_material  PLUTON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7708
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.48
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.7867
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       blocks
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0037(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   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         7328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0564P)^2^+0.6711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                6418
_reflns_number_total             7328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja993351q_1.cif
_cod_data_source_block           Nd
_cod_database_code               4115990