Synthesis, Structural Studies, Theoretical Calculations, and Linear and Nonlinear Optical Properties of Terpyridyl Lanthanide Complexes: New Evidence for the Contribution of f Electrons to the NLO Activity
Katell Sénéchal-David; Anne Hemeryck; Nicolas Tancrez; Loïc Toupet; J. A. Gareth Williams; Isabelle Ledoux; Joseph Zyss; Abdou Boucekkine; Jean-Paul Guégan; Hubert Le Bozec; Olivier Maury; Journal of the American Chemical Society 128 (2006) 12243–12255; doi:10.1021/ja063586j

data_4110874
_publ_section_title
;
 Synthesis, Structural Studies, Theoretical Calculations, and Linear and
 Nonlinear Optical Properties of Terpyridyl Lanthanide Complexes: New
 Evidence for the Contribution of f Electrons to the NLO Activity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12243
_journal_page_last               12255
_journal_paper_doi               10.1021/ja063586j
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C135 H141 Gd3 N24 O27'
_chemical_formula_weight         3003.47
_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            6
_cell_length_a                   48.4150(10)
_cell_length_b                   48.4150(10)
_cell_length_c                   10.6278(2)
_cell_measurement_temperature    120(1)
_cell_volume                     21574.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1440
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19681
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.443
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             9162
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.735
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       0.00033(5)
_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   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.407
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.3029
_reflns_number_gt                5438
_reflns_number_total             10341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063586jsi20060523_041420.cif
_cod_data_source_block           kas2732
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4110874