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_4001560
_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         'C54 H52 F9 N2 Nd O10, C H Cl3'
_chemical_formula_sum            'C55 H53 Cl3 F9 N2 Nd O10'
_chemical_formula_weight         1323.59
_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                101.524(16)
_cell_angle_beta                 93.225(15)
_cell_angle_gamma                108.121(16)
_cell_formula_units_Z            2
_cell_length_a                   12.354(3)
_cell_length_b                   12.972(4)
_cell_length_c                   19.357(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2865.3(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.1061
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7663
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    8.960
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.0972
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'WinGX - Version 1.70.01'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         7663
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0673
_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^)+(0.0806P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                5460
_reflns_number_total             7663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm060644rsi20060317_060511.cif
_cod_data_source_block           wg105
_cod_database_code               4001560