#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200819.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200819 loop_ _publ_author_name 'Radosavljevic Evans, I.' 'Howard, Judith A. K.' _publ_section_title ; Lithium potassium tungstate monohydrate, LiKWO~4~·H~2~O ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i26 _journal_page_last i28 _journal_paper_doi 10.1107/S1600536802002817 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac 'Li K W O4, H2O' _chemical_formula_structural 'Li K W O4 (H2 O)' _chemical_formula_sum 'H2 K Li O5 W' _chemical_formula_weight 311.90 _chemical_name_systematic 'Lithium potassium tungstate monohydrate' _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.671(2) _cell_length_b 7.767(2) _cell_length_c 12.876(3) _cell_measurement_reflns_used 911 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.70 _cell_measurement_theta_min 5.25 _cell_volume 1067.2(4) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1999)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_molecular_graphics 'ATOMS (Shape Software, 2000)' _computing_structure_refinement 'CRYSTALS (Watkin et al., 2001)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 293 _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_max .997 _diffrn_measurement_device_type 'SMART 1K CCD area-detector' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .07 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 11020 _diffrn_reflns_theta_max 27.47 _diffrn_reflns_theta_min 3.16 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 22.353 _exptl_absorpt_correction_T_max .30113 _exptl_absorpt_correction_T_min .04523 _exptl_absorpt_correction_type 'integration (Coppens et al., 1965)' _exptl_crystal_colour white _exptl_crystal_density_diffrn 3.883 _exptl_crystal_density_meas ? _exptl_crystal_description prism _exptl_crystal_F_000 1095.457 _exptl_crystal_size_max .22 _exptl_crystal_size_mid .08 _exptl_crystal_size_min .06 _refine_diff_density_max .87 _refine_diff_density_min -.91 _refine_ls_extinction_coef 12.3(10) _refine_ls_extinction_method 'Larson (1970)' _refine_ls_goodness_of_fit_ref 1.0055 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 81 _refine_ls_number_reflns 836 _refine_ls_R_factor_gt .0197 _refine_ls_shift/su_max .006881 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979), 0.268, 0.125 and 0.184 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0201 _reflns_number_gt 836 _reflns_number_total 1219 _reflns_threshold_expression I>2\s(I) _cod_data_source_file br6043.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 1067.1(7) _cod_original_formula_sum ' H2 K1 Li1 O5 W1' _cod_database_code 2200819 _cod_database_fobs_code 2200819 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,z x+1/2,-y+1/2,-z x,-y+1/2,z+1/2 -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 x+1/2,y,-z+1/2 loop_ _atom_site_label _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_type_symbol W1 .131040(16) .56205(3) .124849(19) .0159 Uani 1.0000 W O2 .2668(4) .5782(7) .2027(4) .0304 Uani 1.0000 O O3 .1694(5) .4688(5) .0056(4) .0270 Uani 1.0000 O O4 .0668(4) .7708(5) .1022(3) .0231 Uani 1.0000 O O5 .0193(4) .4337(6) .1933(3) .0269 Uani 1.0000 O O1 .9492(4) .1350(6) .1037(3) .0267 Uani 1.0000 O K1 .19690(11) .30668(19) .36823(11) .0274 Uani 1.0000 K LI1 .4315(9) .4838(13) .1775(7) .0181 Uani 1.0000 LI H1 .947(8) .164(9) .0345(16) .043(18) Uiso 1.0000 H H2 .974(8) .234(5) .137(5) .043(18) Uiso 1.0000 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W1 .01885(13) .01599(13) .01286(13) .00162(9) .00110(10) -.00208(9) O2 .023(2) .041(3) .027(2) .006(2) -.0038(18) -.004(2) O3 .034(2) .021(2) .026(2) .0042(19) .002(2) -.0066(19) O4 .030(2) .019(2) .020(3) -.0027(17) -.0045(18) .0021(15) O5 .032(2) .027(2) .022(2) -.008(2) .0071(18) -.0051(19) O1 .035(2) .0195(19) .025(2) .0032(19) -.0065(19) -.0019(17) K1 .0301(5) .0276(6) .0244(6) .0026(5) -.0012(6) .0004(7) Li1 .020(5) .020(5) .014(5) .002(4) .005(4) .002(4) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Li ' .0000 .0000 International_Tables_Vol_IV_Table_2.2B 'K ' .1790 .2500 International_Tables_Vol_IV_Table_2.2B 'W ' -1.4210 6.8720 International_Tables_Vol_IV_Table_2.2B 'O ' .0080 .0060 International_Tables_Vol_IV_Table_2.2B 'H ' .0000 .0000 International_Tables_Vol_IV_Table_2.2B loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag H1 O1 H2 . . 104.50(10) no O3 W1 O2 . . 109.6(2) yes O3 W1 O4 . . 108.9(2) yes O2 W1 O4 . . 110.1(2) yes O3 W1 O5 . . 111.0(2) yes O2 W1 O5 . . 107.9(2) yes O4 W1 O5 . . 109.3(2) yes O4 Li1 O2 3_545 . 114.9(2) yes O4 Li1 O5 3_545 8 104.7(2) yes O2 Li1 O5 . 8 111.7(2) yes O4 Li1 O1 3_545 3_655 105.3(2) yes O2 Li1 O1 . 3_655 116.2(2) yes O5 Li1 O1 8 3_655 102.6(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 H1 . .92(3) no O1 H2 . .92(5) no W1 O2 . 1.766(4) yes W1 O3 . 1.746(4) yes W1 O4 . 1.784(4) yes W1 O5 . 1.786(4) yes Li1 O2 . 1.930(10) yes Li1 O4 3_545 1.920(10) yes Li1 O5 8 1.950(10) yes Li1 O1 3_655 1.980(10) yes K1 O2 3_545 2.801(5) yes K1 O2 . 3.090(6) yes K1 O3 5 2.792(5) yes K1 O3 7_565 2.865(5) yes K1 O4 6_545 2.853(5) yes K1 O5 . 3.104(5) yes K1 O1 6_655 3.011(5) yes K1 O1 8_455 3.026(5) yes