Nonlinear optical activity in dipolar organic‒lanthanide complexes
Law, Ga-Lai; Wong, Ka-Leung; Lau, Kok-Kin; Lap, Sze-to; Tanner, Peter A.; Kuo, Fonchu; Wong, Wing-Tak; Journal of Materials Chemistry 20 (2010) 4074–; doi:10.1039/b926376d

data_7212396
_publ_section_title
;
 Nonlinear optical activity in dipolar organic--lanthanide complexes
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4074
_journal_paper_doi               10.1039/b926376d
_journal_volume                  20
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C27 H21 Nd O6 '
_chemical_formula_sum            'C27 H21 Nd O6'
_chemical_formula_weight         585.70
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             2006-12-28
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.657(3)
_cell_length_b                   22.657(3)
_cell_length_c                   7.830(1)
_cell_measurement_reflns_used    7574
_cell_measurement_temperature    301(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     3480.9(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT & CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2003)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  ' Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w & \f scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7574
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1746.00
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details 'Flack (1983). 758 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1236
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.0130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 0.35\s(Fo^2^) + 0.0001]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0170
_reflns_number_gt                1234
_reflns_number_total             1702
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b926376d.txt
_cod_data_source_block           Nd-wt1353w
_cod_original_cell_volume        3481.3(9)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C27 H21 Nd O6 '
_cod_database_code               7212396