Synthesis, Structure, and Characterization of Two New Polar Sodium Tungsten Selenites: Na2(WO3)3(SeO3).2H2O and Na6(W6O19)(SeO3)2
Sau Doan Nguyen; P. Shiv Halasyamani; Inorganic Chemistry 52 (2013) 2637–2647; doi:10.1021/ic3026705

data_4334037
_publ_contact_author_address
;
Department of Chemistry
University of Houston
Houston, Texas
77204-5003
USA
;
_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1-713-743-0796
_publ_contact_author_name        'P. Shiv Halasyamani'
_publ_contact_author_phone       1-713-743-3278
_publ_section_title
;
 Synthesis, Structure, and Characterization of Two New Polar Sodium
 Tungsten Selenites: Na2(WO3)3(SeO3).2H2O and Na6(W6O19)(SeO3)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2637
_journal_page_last               2647
_journal_paper_doi               10.1021/ic3026705
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Na2 O14 Se W3'
_chemical_formula_sum            'Na2 O14 Se W3'
_chemical_formula_weight         900.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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             2012-05-17T11:51:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.2595(6)
_cell_length_b                   7.2595(6)
_cell_length_c                   12.4867(13)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1.2
_cell_volume                     569.89(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens area CCD'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3673
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    33.549
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            'pale yellow green'
_exptl_crystal_density_diffrn    5.248
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.405
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       0.0013(2)
_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   1.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         944
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                877
_reflns_number_total             944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3026705_si_002_1.cif
_cod_data_source_block           Na2(WO3)3(SeO3)(H2O)2
_cod_database_code               4334037