First Octameric Ellipsoid Lanthanide(III) Complexes: Crystal Structure and Nonlinear Optical Absorptive and Refractive Properties
Hongwei Hou; Yongli Wei; Yinglin Song; Yaoting Fan; Yu Zhu; Inorganic Chemistry 43 (2004) 1323–1327; doi:10.1021/ic035244+

data_4327368
_publ_section_title
;
 First Octameric Ellipsoid Lanthanide(III) Complexes: Crystal Structure
 and Nonlinear Optical Absorptive and Refractive Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1323
_journal_page_last               1327
_journal_paper_doi               10.1021/ic035244+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C126 H138 La8 N54 O66 S12'
_chemical_formula_weight         4960.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   26.731(4)
_cell_length_b                   26.731(4)
_cell_length_c                   21.435(4)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     13264(4)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Osillation  frames'
_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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11555
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.7000
_exptl_absorpt_correction_T_min  0.5865
_exptl_crystal_colour            'poor  yellow'
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             7344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.215
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.00011(3)
_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   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0786
_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^)+(0.1194P)^2^+174.5269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                3944
_reflns_number_total             4548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352442Bsi20031028_024623_1.cif
_cod_data_source_block           r-3(compound1)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4327368