Enantiomerically Pure Lanthanide-Organic Polytungstates Exhibiting Two-Photon Absorption Properties.
Ju, Wei-Wei; Zhang, Hai-Tao; Xu, Xiao; Zhang, Yu; Xu, Yan; Inorganic chemistry 53 (2014) 3269–; doi:10.1021/ic500157x

data_4338035
_publ_section_title
;
 Enantiomerically Pure Lanthanide-Organic Polytungstates Exhibiting
 Two-Photon Absorption Properties.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3269
_journal_paper_doi               10.1021/ic500157x
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration D
_chemical_formula_sum            'C20 H74 Ce N7 Na O76.5 Si2 W19'
_chemical_formula_weight         5349.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 109.734(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.044(7)
_cell_length_b                   28.147(13)
_cell_length_c                   14.654(7)
_cell_measurement_reflns_used    7500
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.45
_cell_volume                     5452(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39632
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    20.473
_exptl_absorpt_correction_T_max  0.1926
_exptl_absorpt_correction_T_min  0.1285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            lutescent
_exptl_crystal_density_diffrn    3.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slice
_exptl_crystal_F_000             4716
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.356
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(14)
_refine_ls_extinction_coef       0.000180(7)
_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   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         19876
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                15130
_reflns_number_total             19876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500157x_si_002.cif
_cod_data_source_block           zht-13-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338035--4338036.cif.
;
_cod_original_cell_volume        5453(4)
_cod_original_sg_symbol_H-M      'P 1  21 1 '
_cod_original_formula_sum        'C20 H74 Ce N7 Na O76.50 Si2 W19'
_cod_database_code               4338035