The Reaction between ZnO and Molten Na2S2O7 or K2S2O7 Forming Na2Zn(SO4)2 or K2Zn(SO4)2, Studied by Raman Spectroscopy and X-ray Diffraction
Rolf W. Berg; Niels Thorup; Inorganic Chemistry 44 (2005) 3485–3493; doi:10.1021/ic0500513

data_1100778
_publ_contact_author_address
;   

Department of Chemistry

Technical University of Denmark

DTU-207

DK-2800 Lyngby

Denmark

;
_publ_contact_author_email       rwb@kemi.dtu.dk
_publ_contact_author_fax         '+45 4588 3136'
_publ_contact_author_name        'Rolf W. Berg'
_publ_contact_author_phone       '+45 4525 2412'
_publ_section_title
;

The Reaction between ZnO and Molten Na2S2O7 or K2S2O7 Forming Na2Zn(SO4)2 or

K2Zn(SO4)2, Studied by Raman Spectroscopy and X-ray Diffraction

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3485
_journal_page_last               3493
_journal_paper_doi               10.1021/ic0500513
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'K2 O8 S2 Zn'
_chemical_formula_sum            'K2 O8 S2 Zn'
_chemical_formula_weight         335.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL-97 cif'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3582(11)
_cell_length_b                   8.7653(18)
_cell_length_c                   16.152(3)
_cell_measurement_temperature    293(2)
_cell_volume                     758.2(3)
_computing_cell_refinement       'SAINT ver 6.02a (Bruker AXS, 2000)'
_computing_data_collection       'SMART ver 5.054 (Bruker AXS, 1998)'
_computing_data_reduction        'SAINT ver 6.02a (Bruker AXS, 2000)'
_computing_molecular_graphics    'SHELXTL ver 6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL ver 6.12 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXTL ver 6.12 (Bruker AXS, 2001)'
_computing_structure_solution    'SHELXTL ver 6.12 (Bruker AXS, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Siemens/Bruker SMART 1K'
_diffrn_measurement_method       'omega scan, frame data integration'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5068
_diffrn_reflns_theta_full        29.56
_diffrn_reflns_theta_max         29.56
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    4.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.0092(8)
_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   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                1538
_reflns_number_total             1930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0500513si20050113_124143_2.cif
_cod_data_source_block           ks
_cod_database_code               1100778