Building block approach to nanostructures: step-by-step assembly of large lanthanide-containing polytungstoarsenate aggregates.
Chen, Weilin; Li, Yangguang; Wang, Yonghui; Wang, Enbo; Su, Zhongmin; Dalton transactions (Cambridge, England : 2003)  (2007) 4293–4301; doi:10.1039/b707150g

data_7005949
_publ_section_title
;
 Building block approach to nanostructures: step-by-step assembly of
 large lanthanide-containing polytungstoarsenate aggregates.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4293
_journal_page_last               4301
_journal_paper_doi               10.1039/b707150g
_journal_year                    2007
_chemical_formula_sum            'As4 Ce4 H100 K5 Mn0.5 Na18 O199 W41'
_chemical_formula_weight         12319.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.991(3)
_cell_angle_beta                 73.333(3)
_cell_angle_gamma                74.835(3)
_cell_formula_units_Z            2
_cell_length_a                   20.636(4)
_cell_length_b                   23.000(4)
_cell_length_c                   25.039(4)
_cell_measurement_temperature    293(2)
_cell_volume                     10962(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.2340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55605
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.085
_exptl_absorpt_correction_T_max  0.0967
_exptl_absorpt_correction_T_min  0.0722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995) A program for absorption correction.
RIGAKU corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10791
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         4.010
_refine_diff_density_min         -3.115
_refine_diff_density_rms         0.583
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         37520
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2047
_refine_ls_wR_factor_ref         0.2770
_reflns_number_gt                16432
_reflns_number_total             37520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707150g.txt
_cod_data_source_block           c10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H100 As4 Ce4 K5 Mn0.50 Na18 O199 W41'
_cod_database_code               7005949