Crystal structure of dodecahydroxy-dodecatungsten henicosahydrate, H12W12O42 · 21H2O
Zhen-Fang Li; Bi-Song Zhang; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 191–; doi:

data_8102986
_publ_section_title
;
 Crystal structure of dodecahydroxy-dodecatungsten henicosahydrate,
 H12W12O42 &#x00B7; 21H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'H54 O63 W12'
_chemical_formula_weight         3268.63
_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                90.30(3)
_cell_angle_beta                 94.91(3)
_cell_angle_gamma                107.70(3)
_cell_formula_units_Z            2
_cell_length_a                   12.259(3)
_cell_length_b                   14.157(3)
_cell_length_c                   15.696(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2584.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25526
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    26.721
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.564
_refine_diff_density_min         -3.313
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       0.000208(18)
_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   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         11505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0274P)^2^+31.0316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                9769
_reflns_number_total             11505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409946.cff
_cod_data_source_block           shx97
_cod_original_cell_volume        2584.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102986