Alpha and beta isomers of tetrahafnium(IV) containing decatungstosilicates, [Hf4(OH)6(CH3COO)2(x-SiW10O37)2]12- (x = α, β).
Assran, Awatef S.; Mal, Sib Sankar; Izarova, Natalya V.; Banerjee, Abhishek; Suchopar, Andreas; Sadakane, Masahiro; Kortz, Ulrich; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2920–2925; doi:10.1039/c0dt01543a

data_7015363
_publ_section_title
;
 Alpha and beta isomers of tetrahafnium(IV) containing
 decatungstosilicates, [Hf4(OH)6(CH3COO)2(x-SiW10O37)2]12- (x = \a,
 \b).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2920
_journal_page_last               2925
_journal_paper_doi               10.1039/c0dt01543a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C4 H70 Hf4 K12 O113 Si2 W20'
_chemical_formula_weight         6842.94
_chemical_name_systematic
;

?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.696(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.701(9)
_cell_length_b                   27.910(6)
_cell_length_c                   18.923(4)
_cell_measurement_reflns_used    9336
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.34
_cell_volume                     20806(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.1053
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            229055
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.614
_exptl_absorpt_correction_T_max  0.3805
_exptl_absorpt_correction_T_min  0.1034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.369
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             24176
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.384
_refine_diff_density_min         -2.434
_refine_diff_density_rms         0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         24793
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+885.7501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                18472
_reflns_number_total             24793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01543a.txt
_cod_data_source_block           K12[Hf4(OH)6(CH3COO)2(alpha-SiW10O37)2]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        20807(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015363