Synthesis and magnetic properties of tartrate-bridging rare-earth-containing polytungstoarsenate aggregates from an adaptive precursor [As2W19O67(H2O)](14-).
Wang, Yuan; Sun, Xiaopeng; Li, Suzhi; Ma, Pengtao; Wang, Jingping; Niu, Jingyang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 733–738; doi:10.1039/c4dt01703j

data_7032987
_publ_section_title
;
 Synthesis and magnetic properties of tartrate-bridging
 rare-earth-containing polytungstoarsenate aggregates from an adaptive
 precursor [As2W19O67(H2O)](14-).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              733
_journal_page_last               738
_journal_paper_doi               10.1039/c4dt01703j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C16 H86 As2 K9 Li O123 W18 Yb4'
_chemical_formula_weight         6749.78
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.6930(10)
_cell_angle_beta                 99.7480(10)
_cell_angle_gamma                90.1770(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8725(7)
_cell_length_b                   16.5529(9)
_cell_length_c                   17.2796(10)
_cell_measurement_reflns_used    6166
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.17
_cell_volume                     3307.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17030
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.263
_exptl_absorpt_correction_T_max  0.1382
_exptl_absorpt_correction_T_min  0.1009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS v.2.10 (Bruker, 2003) was used for
 absorption correction. Estimated minimum and maximum transmission: 0.4034
 and 0.7457. The Ratio of minimum to maximum transmission is 0.5409.
 The \l/2 correction factor is 0.0015.'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2913
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
 Highly disordered solvent was located in the structures.
 Reflection contributions from this solvent were removed
 using program SQUEEZE, which determined there to be 90 electrons
 in 425 \%A^3^ removed per unit cell. 
 One lithium atom was determined based on elemental analysis results,
 which could not be directly located from the difference Fourier maps. 
 Thus, the total number of electrons [90] in the void per unit cell, 
 which is attributed to one lithium atom and
 nine disordered water molecules per molecule unit.
 Therefore, some reported items that derive from the molecular formula, 
 (e.g., F(000), density, etc.) are known to be incorrect.
;
_refine_diff_density_max         3.592
_refine_diff_density_min         -2.028
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         11517
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0603P)^2^+61.2431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                9291
_reflns_number_total             11517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01703j2.cif
_cod_data_source_block           4
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032984--7032989.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032987