#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/19/2101901.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_2101901 loop_ _publ_author_name 'F\'abry, J.' 'Petr\'icek, V.' 'Vanek, P.' 'C\'isarov\'a, I.' _publ_section_title ; Phase Transition in K~3~Na(MoO~4~)~2~ and Determination of the Twinned Structures of K~3~Na(MoO~4~)~2~ and K~2.5~Na~1.5~(MoO~4~)~2~ at Room Temperature ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 596 _journal_page_last 603 _journal_paper_doi 10.1107/S0108768197002164 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'K3 Na (Mo O4)2' _chemical_formula_structural 'K3 Na (Mo O4)2' _chemical_formula_sum 'K3 Mo2 Na O8' _chemical_formula_weight 458.156 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 90.00(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.4455(14) _cell_length_b 6.0307(8) _cell_length_c 15.240(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 290(2) _cell_measurement_theta_max 16 _cell_measurement_theta_min 14 _cell_volume 960.0(3) _computing_cell_refinement 'Enraf-Nonius Software' _computing_data_collection 'Enraf-Nonius Software' _computing_data_reduction 'ZPRAC (Fabry, 1993)' _computing_molecular_graphics 'PICTUR (Dusek, 1993) & ORTEP-III (Burnett and Johnson, 1996)' _computing_structure_refinement 'SDS (Petricek,1995)' _diffrn_measurement_device 'Enraf-Nonius CAD-4-MACHIII-PC' _diffrn_measurement_method \w--2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0061 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 4041 _diffrn_reflns_theta_max 27 _diffrn_standards_decay_% 4 _diffrn_standards_interval_time 3600 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.969 _exptl_absorpt_correction_T_max 0.811 _exptl_absorpt_correction_T_min 0.667 _exptl_absorpt_correction_type ' analytical from crystal shape (Templeton & Templeton, 1978)' _exptl_absorpt_process_details 'Templeton & Templeton, 1978, analytical' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.169 _exptl_crystal_density_meas ? _exptl_crystal_description plate _exptl_crystal_F_000 864 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.11 _refine_diff_density_max 2.76 _refine_diff_density_min -1.10 _refine_ls_extinction_coef 0.0000040(9) _refine_ls_extinction_method 'Becker & Coppens, 1974, Lorentzian isotropic' _refine_ls_goodness_of_fit_all 1.16 _refine_ls_goodness_of_fit_obs 1.16 _refine_ls_matrix_type fullcycle _refine_ls_number_constraints 1 _refine_ls_number_parameters 72 _refine_ls_number_reflns 2076 _refine_ls_R_factor_obs 0.0291 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F~o~)+0.0009(F~o~)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0362 _reflns_number_observed 2056 _reflns_number_total 2076 _reflns_observed_criterion F>3\s(F) _cod_data_source_file sh0083.cif _cod_data_source_block K3 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~)+0.0009(F~o~)^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F~o~)+0.0009(F~o~)^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 960.02 _cod_original_sg_symbol_Hall -C2yc _cod_original_formula_sum 'K3 Na1 Mo2 O8' _cod_database_code 2101901 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y, -z+1/2' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, z+1/2' 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 _atom_site_aniso_type_symbol K(1) 0.0220(8) 0.0226(6) 0.0225(4) 0.0003(4) -0.0018(5) 0.0023(2) K K(2) 0.0320(10) 0.0210(6) 0.0273(5) 0.0000 0.0034(7) 0.0000 K Na 0.009(2) 0.015(2) 0.0180(10) -0.0012(7) -0.0030(10) 0.0013(4) Na Mo 0.0098(3) 0.0094(2) 0.0148(2) -0.00070(10) -0.0015(2) 0.00046(7) Mo O(1) 0.059(4) 0.036(2) 0.0220(10) -0.001(3) -0.003(2) -0.008(2) O O(2) 0.024(2) 0.020(2) 0.0400(10) 0.0090(10) -0.003(2) 0.0080(10) O O(3) 0.026(3) 0.015(2) 0.041(2) -0.0070(10) -0.0070(10) -0.0010(10) O O(4) 0.017(2) 0.036(2) 0.043(2) 0.000(2) 0.008(2) 0.004(2) O loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_type_symbol K(1) 0.1711(2) 0.47780(10) 0.41526(7) 0.0224(3) Uani K K(2) 0.0000 0.9474(3) 0.25000 0.0268(5) Uani K Na 0.0000 0.0000 0.0000 0.0138(9) Uani Na Mo 0.16278(5) 0.48090(5) 0.13946(2) 0.01140(10) Uani Mo O(1) 0.1724(6) 0.5498(6) 0.2502(2) 0.0390(10) Uani O O(2) 0.0822(3) 0.6954(5) 0.0837(2) 0.0280(10) Uani O O(3) 0.0806(3) 0.2317(5) 0.1195(2) 0.0270(10) Uani O O(4) 0.3158(4) 0.4606(6) 0.0910(3) 0.0320(10) Uani O loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K 0.179 0.250 International_Tables_vol_IV_Table_2.2A_and_2.3.1 Na 0.030 0.025 International_Tables_vol_IV_Table_2.2A_and_2.3.1 Mo -1.825 0.688 International_Tables_vol_IV_Table_2.2A_and_2.3.1 O 0.008 0.006 International_Tables_vol_IV_Table_2.2A_and_2.3.1 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O(1) Mo O(2) 1_555 1_555 1_555 108.7(2) no O(1) Mo O(3) 1_555 1_555 1_555 113.6(2) no O(1) Mo O(4) 1_555 1_555 1_555 111.7(3) no O(2) Mo O(3) 1_555 1_555 1_555 108.2(2) no O(2) Mo O(4) 1_555 1_555 1_555 106.4(2) no O(3) Mo O(4) 1_555 1_555 1_555 108.1(2) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag K(1) O(1) 1_555 1_555 2.553(4) yes K(1) O(1) 1_555 7_545 3.961(4) yes K(1) O(2) 1_555 3_555 2.954(4) yes K(1) O(2) 1_555 7_545 3.089(4) yes K(1) O(2) 1_555 4_565 2.923(3) yes K(1) O(3) 1_555 3_555 3.066(4) yes K(1) O(3) 1_555 7_555 3.058(4) yes K(1) O(3) 1_555 4_565 3.695(3) yes K(1) O(4) 1_555 7_545 3.124(4) yes K(1) O(4) 1_555 7_555 2.916(4) yes K(1) O(4) 1_555 4_565 3.098(5) yes K(2) O(1) 1_555 1_555 2.999(5) yes K(2) O(1) 1_555 1_565 4.055(5) yes K(2) O(1) 1_555 5_455 3.477(7) yes K(2) O(1) 1_555 3_555 2.999(5) yes K(2) O(1) 1_555 3_565 4.055(5) yes K(2) O(1) 1_555 7_555 3.477(7) yes K(2) O(2) 1_555 1_555 3.078(3) yes K(2) O(2) 1_555 3_555 3.078(3) yes K(2) O(3) 1_555 1_565 2.757(3) yes K(2) O(3) 1_555 3_565 2.757(3) yes K(2) O(4) 1_555 5_455 3.095(5) yes K(2) O(4) 1_555 7_555 3.095(5) yes Na O(2) 1_555 1_545 2.396(3) yes Na O(2) 1_555 2_565 2.396(3) yes Na O(3) 1_555 1_555 2.446(3) yes Na O(3) 1_555 2_555 2.446(3) yes Na O(4) 1_555 5_445 2.384(5) yes Na O(4) 1_555 6_555 2.384(5) yes Mo O(1) 1_555 1_555 1.741(4) yes Mo O(2) 1_555 1_555 1.762(3) yes Mo O(3) 1_555 1_555 1.757(3) yes Mo O(4) 1_555 1_555 1.765(4) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139063364