Lanthanide-Containing Metallomesogens with Low Transition Temperatures
Yang, Yuetao; Driesen, Kris; Nockemann, Peter; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen; Chemistry of Materials 18 (2006) 3698–; doi:10.1021/cm060644r

data_4001558
_publ_section_title
;
 Lanthanide-Containing Metallomesogens with Low Transition Temperatures
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3698
_journal_paper_doi               10.1021/cm060644r
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         '2(C48 H46 F9 La N2 O10 S3), C H Cl3'
_chemical_formula_sum            'C48.5 H46.5 Cl1.5 F9 La N2 O10 S3'
_chemical_formula_weight         1276.67
_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
_cell_angle_alpha                103.268(6)
_cell_angle_beta                 97.491(4)
_cell_angle_gamma                102.145(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7129(12)
_cell_length_b                   19.784(3)
_cell_length_c                   22.611(2)
_cell_measurement_temperature    100(2)
_cell_volume                     5315.0(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51972
_diffrn_reflns_theta_full        71.25
_diffrn_reflns_theta_max         71.25
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    8.792
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Platon
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.069
_refine_diff_density_min         -2.573
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         19426
_refine_ls_number_restraints     302
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0752
_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^)+(0.0722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                12702
_reflns_number_total             19426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm060644rsi20060317_060431.cif
_cod_data_source_block           wg74
_cod_database_code               4001558