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_7212388
_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 Er O6 '
_chemical_formula_sum            'C27 H21 Er O6'
_chemical_formula_weight         608.72
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2006-05-18
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 94.15(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.548(1)
_cell_length_b                   7.886(1)
_cell_length_c                   13.048(1)
_cell_measurement_reflns_used    6989
_cell_measurement_temperature    301(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     1185.1(2)
_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    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9746
_diffrn_measured_fraction_theta_max 0.9746
_diffrn_measurement_device_type  'Bruker SMART 1K CCD Detector'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6989
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.574
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             598.00
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.62
_refine_ls_abs_structure_details 'Flack (1983). 2834 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       30.9(28)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     330
_refine_ls_number_reflns         2686
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.0340
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + \s(Fo^2^) + 0.05]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0270
_reflns_number_gt                2681
_reflns_number_total             2834
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b926376d.txt
_cod_data_source_block           Er-wt1235w
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C27 H21 Er O6 '
_cod_database_code               7212388