Utilizing the adaptive precursor [As<sub>2</sub>W<sub>19</sub>O<sub>67</sub>(H<sub>2</sub>O)]<sup>14-</sup> to support three hexanuclear lanthanoid-based tungstoarsenate dimers.
Li, Huafeng; Wu, Hechen; Wan, Rong; Wang, Yuan; Ma, Pengtao; Li, Suzhi; Wang, Jingping; Niu, Jingyang; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2813–2821; doi:10.1039/c8dt04944k

data_7048947
_publ_section_title
;
 Utilizing the adaptive precursor
 [As<sub>2</sub>W<sub>19</sub>O<sub>67</sub>(H<sub>2</sub>O)]<sup>14-</sup>
 to support three hexanuclear lanthanoid-based tungstoarsenate dimers.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2813
_journal_page_last               2821
_journal_paper_doi               10.1039/c8dt04944k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C8 H106 As4 K11 O200 Tb6 W38'
_chemical_formula_weight         12085.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_block_doi                 10.5517/ccdc.csd.cc124x48
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-11-27 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                97.119(2)
_cell_angle_beta                 99.267(2)
_cell_angle_gamma                102.633(3)
_cell_formula_units_Z            1
_cell_length_a                   15.320(2)
_cell_length_b                   18.945(3)
_cell_length_c                   19.928(3)
_cell_measurement_reflns_used    7816
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.23
_cell_volume                     5493.6(14)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.612
_exptl_absorpt_correction_T_max  0.0876
_exptl_absorpt_correction_T_min  0.0368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5297
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.840
_refine_diff_density_min         -5.291
_refine_diff_density_rms         0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         19233
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0905P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                13401
_reflns_number_total             19233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04944k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/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
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048946--7048948.cif.
;
_cod_original_cell_volume        5493.9(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7048947