The first purely inorganic polyoxotungstates constructed from dimeric tungstoantimonate-based iron‒rare-earth heterometallic fragments
Chen, Lijuan; Cao, Jing; Li, Xinghua; Ma, Xing; Luo, Jie; Zhao, Junwei; CrystEngComm 17 (2015) 5002–; doi:10.1039/C5CE00633C

data_7220798
_publ_section_title
;
 The first purely inorganic polyoxotungstates constructed from dimeric
 tungstoantimonate-based iron--rare-earth heterometallic fragments
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              5002
_journal_paper_doi               10.1039/C5CE00633C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'Fe4 H92 Lu2 O112 Sb2 W18'
_chemical_formula_weight         6010.88
_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   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.090(2)
_cell_angle_beta                 74.312(2)
_cell_angle_gamma                75.818(2)
_cell_formula_units_Z            1
_cell_length_a                   12.7131(16)
_cell_length_b                   12.9743(17)
_cell_length_c                   15.960(2)
_cell_measurement_reflns_used    8369
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.85
_cell_volume                     2405.2(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    24.718
_exptl_absorpt_correction_T_max  0.1099
_exptl_absorpt_correction_T_min  0.0739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'green yellow'
_exptl_crystal_density_diffrn    4.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cubic block'
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.020
_refine_diff_density_min         -3.106
_refine_diff_density_rms         0.471
_refine_ls_extinction_coef       0.00025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8369
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                7126
_reflns_number_total             8369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00633c1.cif
_cod_data_source_block           4-Lu
_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 7220795--7220799.cif.
;
_cod_original_cell_volume        2405.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220798