Hydrothermal routes to new sodium hydrogen polytungstates
Redrup, Kate V.; Weller, Mark T.; Dalton Transactions  (2009) 4468–4472; doi:10.1039/b818103a

data_7001418
_publ_section_title
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 Hydrothermal routes to new sodium hydrogen polytungstates
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4468
_journal_page_last               4472
_journal_paper_doi               10.1039/b818103a
_journal_year                    2009
_chemical_formula_sum            'Na2 O62 W12'
_chemical_formula_weight         3244.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-03-02T11:45:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9865(4)
_cell_length_b                   14.0300(5)
_cell_length_c                   15.5104(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2512.45(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.0788
_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            31236
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    27.499
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    4.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.911
_refine_diff_density_min         -3.137
_refine_diff_density_rms         0.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.11
_reflns_number_gt                4160
_reflns_number_total             5765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818103a.txt
_cod_data_source_block           2006kvb0012
_cod_depositor_comments
;

2023-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum            'Na O31 W6'
_cod_original_formula_weight         1622.09
_cod_original_formula_units_Z            4
_cod_database_code               7001418