#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/1/1100778.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100778 _publ_requested_journal 'Inorganic Chemistry' _publ_section_title ; The Reaction between ZnO and Molten Na~2~S~2~O~7~ or K~2~S~2~O~7~ forming Na~2~Zn(SO~4 ~)~2~ or K~2~Zn(SO~4~)~2~, studied by Raman Spectroscopy and X-ray Diffraction ; _chemical_formula_moiety 'K2 O8 S2 Zn' _chemical_formula_sum 'K2 O8 S2 Zn' _chemical_formula_weight 335.69 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.3582(11) _cell_length_b 8.7653(18) _cell_length_c 16.152(3) _cell_angle_alpha 90.00 _cell_angle_beta 91.78(3) _cell_angle_gamma 90.00 _cell_volume 758.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.941 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 656 _exptl_absorpt_coefficient_mu 4.898 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details 'SADABS (Sheldrick, 2000)' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens/Bruker SMART 1K' _diffrn_measurement_method 'omega scan, frame data integration' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5068 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_sigmaI/netI 0.0508 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 29.56 _reflns_number_total 1930 _reflns_number_gt 1538 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _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_number_reflns 1930 _refine_ls_number_parameters 119 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0526 _refine_ls_R_factor_gt 0.0351 _refine_ls_wR_factor_ref 0.0758 _refine_ls_wR_factor_gt 0.0694 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.24459(7) 0.52820(5) 0.63046(2) 0.01091(13) Uani 1 1 d . . . K1 K 0.26381(16) 0.17285(10) 0.47760(5) 0.01795(19) Uani 1 1 d . . . S1 S 0.26453(16) 0.88425(10) 0.67672(5) 0.01138(19) Uani 1 1 d . . . K2 K 0.73457(15) 1.14449(9) 0.72887(5) 0.01736(19) Uani 1 1 d . . . S2 S 0.75457(16) 0.39075(10) 0.57224(5) 0.01105(19) Uani 1 1 d . . . O5 O 0.3317(5) 0.6180(3) 0.51531(15) 0.0175(6) Uani 1 1 d . . . O6 O 0.5304(5) 0.3788(3) 0.62523(15) 0.0154(5) Uani 1 1 d . . . O7 O -0.1213(5) 0.5398(3) 0.58997(16) 0.0166(5) Uani 1 1 d . . . O8 O -0.0718(5) 0.2670(3) 0.59260(16) 0.0209(6) Uani 1 1 d . . . O1 O 0.3573(5) 0.9538(3) 0.75544(15) 0.0202(6) Uani 1 1 d . . . O2 O 0.3656(5) 0.9699(3) 0.60784(16) 0.0230(6) Uani 1 1 d . . . O3 O 0.3688(5) 0.7262(3) 0.67683(17) 0.0222(6) Uani 1 1 d . . . O4 O -0.0075(5) 0.8786(3) 0.67242(17) 0.0215(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.0095(2) 0.0123(2) 0.0110(2) -0.00021(16) 0.00173(15) 0.00104(16) K1 0.0177(4) 0.0193(4) 0.0170(4) 0.0009(3) 0.0030(3) 0.0026(3) S1 0.0135(4) 0.0105(4) 0.0103(4) -0.0010(3) 0.0021(3) -0.0003(3) K2 0.0172(4) 0.0181(4) 0.0168(4) 0.0013(3) 0.0017(3) -0.0036(3) S2 0.0083(4) 0.0136(4) 0.0114(4) 0.0017(3) 0.0036(3) 0.0011(3) O5 0.0186(14) 0.0242(14) 0.0097(12) 0.0003(10) 0.0007(10) -0.0023(11) O6 0.0126(13) 0.0170(13) 0.0170(13) 0.0045(10) 0.0078(10) 0.0027(10) O7 0.0132(12) 0.0159(13) 0.0207(13) 0.0008(11) -0.0003(10) -0.0037(11) O8 0.0190(14) 0.0230(15) 0.0213(14) 0.0059(11) 0.0085(11) 0.0113(12) O1 0.0200(14) 0.0269(15) 0.0141(13) -0.0101(11) 0.0060(11) -0.0092(12) O2 0.0291(16) 0.0213(15) 0.0191(14) 0.0075(11) 0.0099(12) 0.0027(12) O3 0.0279(16) 0.0129(14) 0.0253(15) -0.0033(11) -0.0078(12) 0.0037(11) O4 0.0140(14) 0.0269(15) 0.0236(14) -0.0036(12) 0.0003(11) 0.0005(11) _cod_database_code 1100778