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_7048946
_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_moiety         'C8 H4 As4 Eu6 K11 O184 W38, 10(O)'
_chemical_formula_sum            'C8 H4 As4 Eu6 K11 O194 W38'
_chemical_formula_weight         11831.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc124x37
_audit_creation_date             2019-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-14 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                81.280(3)
_cell_angle_beta                 80.406(3)
_cell_angle_gamma                80.720(3)
_cell_formula_units_Z            1
_cell_length_a                   12.627(2)
_cell_length_b                   18.389(3)
_cell_length_c                   23.142(4)
_cell_measurement_reflns_used    5016
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.25
_cell_volume                     5185.9(15)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26299
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.762
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.719
_exptl_absorpt_correction_T_max  0.0092
_exptl_absorpt_correction_T_min  0.0010
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.789
_exptl_crystal_description       block
_exptl_crystal_F_000             5135
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.39
_refine_diff_density_max         3.819
_refine_diff_density_min         -2.553
_refine_diff_density_rms         0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         18319
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+39.1588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11373
_reflns_number_total             18319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04944k2.cif
_cod_data_source_block           987818
_cod_depositor_comments
'Adding full bibliography for 7048946--7048948.cif.'
_cod_original_cell_volume        5185.9(16)
_cod_database_code               7048946
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.039
_shelx_estimated_absorpt_t_min   0.036
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O30)
\\sim Ueq, Uanis(O66) \\sim Ueq, Uanis(O5W) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O9) \\sim
Ueq, Uanis(O20) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O37) \\sim Ueq,
Uanis(O46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O48) \\sim Ueq, Uanis(O57) \\sim Ueq, Uanis(O59) \\sim Ueq, Uanis(O64)
\\sim Ueq, Uanis(O75) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O33) \\sim Ueq,
Uanis(O53) \\sim Ueq, Uanis(O62) \\sim Ueq, Uanis(O9W) \\sim Ueq, Uanis(K8)
\\sim Ueq, Uanis(O7W) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O6W) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(O44)
\\sim Ueq, Uanis(O52) \\sim Ueq, Uanis(O73) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O19W) \\sim Ueq, Uanis(O21W) \\sim Ueq, Uanis(O37) \\sim Ueq, Uanis(O11W)
\\sim Ueq, Uanis(O16W) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O35) \\sim Ueq, Uanis(O55) \\sim Ueq, Uanis(O70) \\sim Ueq, Uanis(O18W)
\\sim Ueq, Uanis(O20W) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(K7) \\sim Ueq, Uanis(O12W) \\sim Ueq, Uanis(O13W) \\sim Ueq, Uanis(O14W)
\\sim Ueq, Uanis(O15W) \\sim Ueq, Uanis(O63) \\sim Ueq, Uanis(C1) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: K2(0.75) K3(0.75) K4(0.5) K5(0.5) K6(0.5) K7(0.5) K8(0.5) K9(0.5)
4.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
;
_shelx_res_checksum              54398
_shelx_fab_checksum              51884
_olex2_submission_special_instructions 'No special instructions were received'