Assembly of a large cerium(iii)-containing tungstotellurites(iv) nanocluster: [Ce10Te8W88O298(OH)12(H2O)40](18.).
Chen, Wei-Chao; Qin, Chao; Wang, Xin-Long; Li, Yang-Guang; Zang, Hong-Ying; Shao, Kui-Zhan; Su, Zhong-Min; Wang, En-Bo; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11290–11293; doi:10.1039/c5dt01711d

data_7035220
_publ_section_title
;
 Assembly of a large cerium(iii)-containing tungstotellurites(iv)
 nanocluster: [Ce10Te8W88O298(OH)12(H2O)40](18.).
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11290
_journal_page_last               11293
_journal_paper_doi               10.1039/c5dt01711d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'Ce10 H200 Na18 O404 Te8 W88'
_chemical_formula_weight         25680.22
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-30 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                84.6720(10)
_cell_angle_beta                 77.4110(10)
_cell_angle_gamma                81.8700(10)
_cell_formula_units_Z            1
_cell_length_a                   20.6145(12)
_cell_length_b                   25.4599(15)
_cell_length_c                   30.7077(18)
_cell_measurement_reflns_used    4154
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.0387
_cell_measurement_theta_min      2.2453
_cell_volume                     15539.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.2460
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90756
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.68
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.378
_exptl_absorpt_correction_T_max  0.0600
_exptl_absorpt_correction_T_min  0.0572
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11138
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         3.845
_refine_diff_density_min         -2.613
_refine_diff_density_rms         0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         54747
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                20284
_reflns_number_total             54747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01711d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035220.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H200 Ce10 Na18 O404 Te8 W88'
_cod_database_code               7035220