B-α-[AsW9O33](9-) polyoxometalates incorporating hexanuclear uranium {U6O8}-like clusters bearing the U(IV) form or unprecedented mixed valence U(IV)/U(VI) involving direct U(VI)[double bond, length as m-dash]O-U(IV) bonding.
Duval, Sylvain; Sobanska, Sophie; Roussel, Pascal; Loiseau, Thierry; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19772–19776; doi:10.1039/c5dt02932e

data_7037051
_publ_section_title
;
 B-\a-[AsW9O33](9-) polyoxometalates incorporating hexanuclear uranium
 {U6O8}-like clusters bearing the U(IV) form or unprecedented mixed
 valence U(IV)/U(VI) involving direct U(VI)[double bond, length as
 m-dash]O-U(IV) bonding.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19772
_journal_page_last               19776
_journal_paper_doi               10.1039/c5dt02932e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'As4 Na12 O188 U6 W36, 10(O)'
_chemical_formula_sum            'As4 Na12 O198 U6 W36'
_chemical_formula_weight         11790.34
_space_group_crystal_system      cubic
_space_group_IT_number           203
_space_group_name_Hall           '-F 2uv 2vw 3'
_space_group_name_H-M_alt        'F d -3 :2'
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_audit_creation_date             2015-09-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-10-09 deposited with the CCDC.
2015-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.6891(8)
_cell_length_b                   38.6891(8)
_cell_length_c                   38.6891(8)
_cell_measurement_reflns_used    8246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.74
_cell_volume                     57912(2)
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0800
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            60048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         1.053
_exptl_absorpt_coefficient_mu    18.126
_exptl_absorpt_correction_T_max  0.3883
_exptl_absorpt_correction_T_min  0.2168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 'numerical''
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             40512
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.096
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+4125.6763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4233
_reflns_number_total             4979
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02932e2.cif
_cod_data_source_block           sd182cubicf-3d_sq
_cod_depositor_comments
'Adding full bibliography for 7037049--7037051.cif.'
_cod_original_cell_volume        57912(4)
_cod_database_code               7037051
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5064(12) 0.4936(12)
2. Others
 Fixed Sof: O5AA(0.5)
;
_shelx_res_checksum              16168
_shelx_fab_checksum              54225
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'