A three-dimensional neutral framework of a novel decavanadium cluster bridged by an AsO4 tetrahedron: [AsVIV8VV2O26(μ-H2O)]·8H2O
Bu, Wei-Ming; Ye, Ling; Fan, Yu-Guo; Xu, Ji-Qing; Yang, Guo-Yu; Shao, Mei-Cheng; Chemical Communications  (2000) 1279–; doi:10.1039/b003359f

data_7115156
_publ_section_title
;
 A three-dimensional neutral framework of a novel decavanadium cluster
 bridged by an AsO4 tetrahedron: [AsVIV8VV2O26(\m-H2O)]&#x00B7;8H2O
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1279
_journal_paper_doi               10.1039/b003359f
_journal_year                    2000
_chemical_formula_sum            'As2 H18 O35 V10'
_chemical_formula_weight         1237.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.708(2)
_cell_length_b                   16.708(2)
_cell_length_c                   16.708(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.29
_cell_measurement_theta_min      5.73
_cell_volume                     4664.2(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 '
_diffrn_measurement_method       'w scan'
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2915
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.72
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_type   'Semi-empirical from psi scan '
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       brick
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.235
_refine_diff_density_min         -2.490
_refine_diff_density_rms         0.474
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(19)
_refine_ls_extinction_coef       0.0006(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_all   1.133
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_restrained_S_obs      1.199
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_obs          0.0569
_refine_ls_shift/esd_max         0.093
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1392
_refine_ls_wR_factor_obs         0.0775
_reflns_number_observed          440
_reflns_number_total             633
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003359f.txt
_cod_data_source_block           bu5121
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0261P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4664.4(9)
_cod_original_sg_symbol_H-M      I-43m
_cod_original_formula_sum        'H18 As2 O35 V10'
_cod_database_code               7115156