Semi-vacant Wells-Dawson anions. Synthesis of tri-tungsten-vacant derivatives and crystallographic studies of [alphabetabetaalpha-(Cu(II)OH2)2(Cu(II))2(AsW15(OH2)3(OH)O52)2]12-.
Mbomekalle, Israel Martyr; Keita, Bineta; Nadjo, Louis; Hardcastle, Kenneth I.; Hill, Craig L.; Anderson, Travis M.; Dalton transactions (Cambridge, England : 2003)  (2004) 4094–4095; doi:10.1039/b414831b

data_7014284
_publ_section_title
;
 Semi-vacant Wells-Dawson anions. Synthesis of tri-tungsten-vacant
 derivatives and crystallographic studies of
 [alphabetabetaalpha-(Cu(II)OH2)2(Cu(II))2(AsW15(OH2)3(OH)O52)2]12-.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4094
_journal_page_last               4095
_journal_paper_doi               10.1039/b414831b
_journal_year                    2004
_chemical_formula_moiety
'(Na 2+)12, (Cu4 As2 W30 H18 O114 12-), 54(H2O)'
_chemical_formula_sum            'As2 Cu4 H126 Na12 O168 W30'
_chemical_formula_weight         9010.39
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.697(2)
_cell_angle_beta                 87.452(2)
_cell_angle_gamma                63.699(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6822(11)
_cell_length_b                   13.6037(11)
_cell_length_c                   24.978(2)
_cell_measurement_reflns_used    7855
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.39
_cell_volume                     3783.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52568
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    23.840
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.442103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick 2003'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4004
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.325
_refine_diff_density_min         -3.312
_refine_diff_density_rms         0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         18805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+97.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                17055
_reflns_number_total             18805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b414831b.txt
_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/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3783.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H126 As2 Cu4 Na12 O168 W30'
_cod_database_code               7014284