#------------------------------------------------------------------------------ #$Date: 2013-12-28 14:58:47 +0100 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/02/2100220.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_2100220 loop_ _publ_author_name 'Alla Arakcheeva' 'Gervais Chapuis' 'Vaclav Petricek' 'Vladimir Morozov' _publ_section_title ; The role of second coordination-sphere interactions in incommensurately modulated structures, using \b-K~5~Yb(MoO~4~)~4~ as an example ; _journal_coeditor_code SN5021 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 400 _journal_page_last 406 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety ; K5Yb(MoO4)4 ; _chemical_formula_sum 'K5 Mo4 O16 Yb' _chemical_formula_weight 1008.3 _chemical_name_systematic ' Double potassium ytterbium molybdenum oxide' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M ?P? _cell_angle_alpha 90 _cell_angle_beta 136.625(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.4054(16) _cell_length_b 6.1157(12) _cell_length_c 19.7751(18) _cell_measurement_reflns_used 5412 _cell_measurement_temperature 293 _cell_measurement_theta_max 37.7 _cell_measurement_theta_min 5.3 _cell_volume 864.2(3) _computing_cell_refinement ; CRYSALIS DATA REDUCTION (KM4 Software, Version 1.170.8 (release 17.09.2002 CrysAlis170 VC++), NADA program, Schonleber, Meyer and Chapuis, 2001 ; _computing_data_collection ; Oxford Diffraction Ltd, 2001. CrysAlis Software System, Vertion 1.166. Oxford. England. ; _computing_data_reduction ; CRYSALIS DATA REDUCTION (KM4 Software, Version 1.170.8 (release 17.09.2002 CrysAlis170 VC++)) ; _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_solution '(Jana2000; Petricek and Dusek, 2000)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 67857 _diffrn_measured_fraction_theta_max 40 _diffrn_measurement_device_type KM4 _diffrn_measurement_method 'CCD detector KM4CCD/SAPPHIRE' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.12 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 67857 _diffrn_reflns_reduction_process 67857 _diffrn_reflns_theta_full 69.32 _diffrn_reflns_theta_max 69.32 _diffrn_reflns_theta_min 0.67 _exptl_absorpt_coefficient_mu 9.458 _exptl_absorpt_correction_T_max 0.1996 _exptl_absorpt_correction_T_min 0.1589 _exptl_absorpt_correction_type analytical _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 3.8733(13) _exptl_crystal_description isomorphic _exptl_crystal_F_000 925 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.12 _exptl_crystal_size_rad 0.13 _refine_diff_density_max 5.24 _refine_diff_density_min -5.20 _refine_ls_extinction_coef 0.021(6) _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_ref 2.89 _refine_ls_number_parameters 94 _refine_ls_number_reflns 3412 _refine_ls_R_factor_all 0.1297 _refine_ls_R_factor_gt 0.0765 _refine_ls_shift/su_max 0.0009 _refine_ls_shift/su_mean 0.00002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0826 _refine_ls_wR_factor_ref 0.0852 _reflns_number_gt 3412 _reflns_number_total 6142 _reflns_threshold_expression I>3\s(I) _[local]_cod_data_source_file sn5021.cif _[local]_cod_data_source_block I _[local]_cod_chemical_formula_sum_orig 'K5 Mo4 O16 Yb1' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Analytical' changed to 'analytical' 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 ; _cod_database_code 2100220 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Yb1 0 0 0 0.0144(4) Uani d . 1 . . Yb K1 0 0 0 0.0144(4) Uani d . 1 . . K K2a 0.6167(3) 0 0.21389(15) 0.0319(14) Uani d . 1 . . K K2b 0.5657(10) 0 0.1801(6) 0.0319(14) Uani d . 1 . . K Mo1a 0.21154(11) 0 0.40572(6) 0.0143(5) Uani d . 1 . . Mo O1a 0.2335(6) 0.2327(7) 0.3657(3) 0.028(3) Uani d . 1 . . O O2a 0.0045(8) 0 0.3710(5) 0.031(5) Uani d . 1 . . O O3a 0.3788(9) 0 0.5258(5) 0.030(5) Uani d . 1 . . O Mo1b 0.1510(5) 0 0.3784(3) 0.0143(5) Uani d . 1 . . Mo O1b 0.2413(8) -0.2327(7) 0.3763(4) 0.028(4) Uani d . 1 . . O O2b 0.1858(11) 0 0.4778(5) 0.031(5) Uani d . 1 . . O O3b -0.0750(11) 0 0.2803(5) 0.030(5) Uani d . 1 . . O 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 Yb1 0.0165(3) 0.0131(3) 0.0167(3) 0 0.0130(3) 0 Yb K1 0.0165(3) 0.0131(3) 0.0167(3) 0 0.0130(3) 0 K K2a 0.0276(10) 0.0377(11) 0.0235(11) 0 0.0164(9) 0 K K2b 0.0276(10) 0.0377(11) 0.0235(11) 0 0.0164(9) 0 K Mo1a 0.0161(3) 0.0148(3) 0.0163(3) 0 0.0132(3) 0 Mo O1a 0.025(2) 0.028(2) 0.025(3) -0.0009(17) 0.016(2) 0.0049(18) O O2a 0.025(3) 0.040(3) 0.029(4) 0 0.020(3) 0 O O3a 0.035(4) 0.034(4) 0.027(3) 0 0.024(3) 0 O Mo1b 0.0157(4) 0.0148(3) 0.0166(3) 0 0.0131(3) 0 Mo O1b 0.025(3) 0.028(2) 0.0244(18) 0.006(2) 0.016(2) 0.0002(15) O O2b 0.029(5) 0.040(3) 0.026(2) 0 0.021(3) 0 O O3b 0.025(5) 0.034(4) 0.034(3) 0 0.023(3) 0 O 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_publ_flag Yb1 O1a . 13_444 yes Yb1 O1a . 15_555 yes Yb1 O1a . 14_545 yes Yb1 O1a . 16_454 yes Yb1 O2a . 9_554 yes Yb1 O2a . 11_555 yes Yb1 O1b . 13_454 yes Yb1 O1b . 15_545 yes Yb1 O1b . 14_555 yes Yb1 O1b . 16_444 yes Yb1 O2b . 9_554 yes Yb1 O2b . 11_555 yes K1 O1a . 13_444 yes K1 O1a . 15_555 yes K1 O1a . 14_545 yes K1 O1a . 16_454 yes K1 O2a . 9_554 yes K1 O2a . 11_555 yes K1 O1b . 13_454 yes K1 O1b . 15_545 yes K1 O1b . 14_555 yes K1 O1b . 16_444 yes K2a O1a . 5_545 yes K2a O1a . 8_555 yes K2a O2a . 1_655 yes K2a O3a . 9_554 yes K2a O1b . 5_555 yes K2a O1b . 15_545 yes K2a O1b . 14_555 yes K2a O1b . 8_545 yes K2a O3b . 1_655 yes K2a O3b . 15_545 yes K2a O3b . 15_555 yes K2b O2a . 1_655 yes K2b O1b . 11_655 yes K2b O1b . 10_655 yes Mo1a O1a . . yes Mo1a O1a . 4_555 yes Mo1a O2a . . yes Mo1a O3a . . yes Mo1b O1b . . yes Mo1b O1b . 4_555 yes Mo1b O2b . . yes Mo1b O3b . . yes loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K 0.201 0.249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Yb -0.385 5.549 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' Mo -1.683 0.686 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' 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_3 _geom_angle_publ_flag O1a Yb1 O1a 13_444 15_555 yes O1a Yb1 O1a 13_444 14_545 yes O1a Yb1 O1a 13_444 16_454 yes O1a Yb1 O2a 13_444 9_554 yes O1a Yb1 O2a 13_444 11_555 yes O1a Yb1 O3a 13_444 9_554 yes O1a Yb1 O3a 13_444 13_444 yes O1a Yb1 O3a 13_444 13_454 yes O1a Yb1 O3a 13_444 11_555 yes O1a Yb1 O3a 13_444 15_545 yes O1a Yb1 O3a 13_444 15_555 yes O1a Yb1 O1b 13_444 13_454 yes O1a Yb1 O1b 13_444 14_555 yes O1a Yb1 O2b 13_444 9_554 yes O1a Yb1 O2b 13_444 11_555 yes O1a Yb1 O1a 15_555 13_444 yes O1a Yb1 O1a 15_555 14_545 yes O1a Yb1 O1a 15_555 16_454 yes O1a Yb1 O2a 15_555 9_554 yes O1a Yb1 O2a 15_555 11_555 yes O1a Yb1 O3a 15_555 9_554 yes O1a Yb1 O3a 15_555 13_444 yes O1a Yb1 O3a 15_555 13_454 yes O1a Yb1 O3a 15_555 11_555 yes O1a Yb1 O3a 15_555 15_545 yes O1a Yb1 O3a 15_555 15_555 yes O1a Yb1 O1b 15_555 15_545 yes O1a Yb1 O1b 15_555 16_444 yes O1a Yb1 O2b 15_555 9_554 yes O1a Yb1 O2b 15_555 11_555 yes O1a Yb1 O1a 14_545 13_444 yes O1a Yb1 O1a 14_545 15_555 yes O1a Yb1 O1a 14_545 16_454 yes O1a Yb1 O2a 14_545 9_554 yes O1a Yb1 O2a 14_545 11_555 yes O1a Yb1 O3a 14_545 9_554 yes O1a Yb1 O3a 14_545 13_444 yes O1a Yb1 O3a 14_545 13_454 yes O1a Yb1 O3a 14_545 11_555 yes O1a Yb1 O3a 14_545 15_545 yes O1a Yb1 O3a 14_545 15_555 yes O1a Yb1 O1b 14_545 13_454 yes O1a Yb1 O1b 14_545 14_555 yes O1a Yb1 O2b 14_545 9_554 yes O1a Yb1 O2b 14_545 11_555 yes O1a Yb1 O1a 16_454 13_444 yes O1a Yb1 O1a 16_454 15_555 yes O1a Yb1 O1a 16_454 14_545 yes O1a Yb1 O2a 16_454 9_554 yes O1a Yb1 O2a 16_454 11_555 yes O1a Yb1 O3a 16_454 9_554 yes O1a Yb1 O3a 16_454 13_444 yes O1a Yb1 O3a 16_454 13_454 yes O1a Yb1 O3a 16_454 11_555 yes O1a Yb1 O3a 16_454 15_545 yes O1a Yb1 O3a 16_454 15_555 yes O1a Yb1 O1b 16_454 15_545 yes O1a Yb1 O1b 16_454 16_444 yes O1a Yb1 O2b 16_454 9_554 yes O1a Yb1 O2b 16_454 11_555 yes O2a Yb1 O2a 9_554 11_555 yes O2a Yb1 O3a 9_554 9_554 yes O2a Yb1 O3a 9_554 13_444 yes O2a Yb1 O3a 9_554 13_454 yes O2a Yb1 O3a 9_554 11_555 yes O2a Yb1 O3a 9_554 15_545 yes O2a Yb1 O3a 9_554 15_555 yes O2a Yb1 O1b 9_554 13_454 yes O2a Yb1 O1b 9_554 15_545 yes O2a Yb1 O1b 9_554 14_555 yes O2a Yb1 O1b 9_554 16_444 yes O2a Yb1 O2a 11_555 9_554 yes O2a Yb1 O3a 11_555 9_554 yes O2a Yb1 O3a 11_555 13_444 yes O2a Yb1 O3a 11_555 13_454 yes O2a Yb1 O3a 11_555 11_555 yes O2a Yb1 O3a 11_555 15_545 yes O2a Yb1 O3a 11_555 15_555 yes O2a Yb1 O1b 11_555 13_454 yes O2a Yb1 O1b 11_555 15_545 yes O2a Yb1 O1b 11_555 14_555 yes O2a Yb1 O1b 11_555 16_444 yes O1b Yb1 O1b 13_454 14_555 yes O1b Yb1 O1b 15_545 16_444 yes O1b Yb1 O1b 14_555 13_454 yes O1b Yb1 O1b 16_444 15_545 yes O2b Yb1 O2b 9_554 11_555 yes O2b Yb1 O2b 11_555 9_554 yes O1a K1 O1a 13_444 15_555 yes O1a K1 O1a 13_444 14_545 yes O1a K1 O1a 13_444 16_454 yes O1a K1 O2a 13_444 9_554 yes O1a K1 O2a 13_444 11_555 yes O1a K1 O3a 13_444 9_554 yes O1a K1 O3a 13_444 13_444 yes O1a K1 O3a 13_444 13_454 yes O1a K1 O3a 13_444 11_555 yes O1a K1 O3a 13_444 15_545 yes O1a K1 O3a 13_444 15_555 yes O1a K1 O1b 13_444 13_454 yes O1a K1 O1b 13_444 14_555 yes O1a K1 O1a 15_555 13_444 yes O1a K1 O1a 15_555 14_545 yes O1a K1 O1a 15_555 16_454 yes O1a K1 O2a 15_555 9_554 yes O1a K1 O2a 15_555 11_555 yes O1a K1 O3a 15_555 9_554 yes O1a K1 O3a 15_555 13_444 yes O1a K1 O3a 15_555 13_454 yes O1a K1 O3a 15_555 11_555 yes O1a K1 O3a 15_555 15_545 yes O1a K1 O3a 15_555 15_555 yes O1a K1 O1b 15_555 15_545 yes O1a K1 O1b 15_555 16_444 yes O1a K1 O1a 14_545 13_444 yes O1a K1 O1a 14_545 15_555 yes O1a K1 O1a 14_545 16_454 yes O1a K1 O2a 14_545 9_554 yes O1a K1 O2a 14_545 11_555 yes O1a K1 O3a 14_545 9_554 yes O1a K1 O3a 14_545 13_444 yes O1a K1 O3a 14_545 13_454 yes O1a K1 O3a 14_545 11_555 yes O1a K1 O3a 14_545 15_545 yes O1a K1 O3a 14_545 15_555 yes O1a K1 O1b 14_545 13_454 yes O1a K1 O1b 14_545 14_555 yes O1a K1 O1a 16_454 13_444 yes O1a K1 O1a 16_454 15_555 yes O1a K1 O1a 16_454 14_545 yes O1a K1 O2a 16_454 9_554 yes O1a K1 O2a 16_454 11_555 yes O1a K1 O3a 16_454 9_554 yes O1a K1 O3a 16_454 13_444 yes O1a K1 O3a 16_454 13_454 yes O1a K1 O3a 16_454 11_555 yes O1a K1 O3a 16_454 15_545 yes O1a K1 O3a 16_454 15_555 yes O1a K1 O1b 16_454 15_545 yes O1a K1 O1b 16_454 16_444 yes O2a K1 O2a 9_554 11_555 yes O2a K1 O3a 9_554 9_554 yes O2a K1 O3a 9_554 13_444 yes O2a K1 O3a 9_554 13_454 yes O2a K1 O3a 9_554 11_555 yes O2a K1 O3a 9_554 15_545 yes O2a K1 O3a 9_554 15_555 yes O2a K1 O1b 9_554 13_454 yes O2a K1 O1b 9_554 15_545 yes O2a K1 O1b 9_554 14_555 yes O2a K1 O1b 9_554 16_444 yes O2a K1 O2a 11_555 9_554 yes O2a K1 O3a 11_555 9_554 yes O2a K1 O3a 11_555 13_444 yes O2a K1 O3a 11_555 13_454 yes O2a K1 O3a 11_555 11_555 yes O2a K1 O3a 11_555 15_545 yes O2a K1 O3a 11_555 15_555 yes O2a K1 O1b 11_555 13_454 yes O2a K1 O1b 11_555 15_545 yes O2a K1 O1b 11_555 14_555 yes O2a K1 O1b 11_555 16_444 yes O1b K1 O1b 13_454 14_555 yes O1b K1 O1b 15_545 16_444 yes O1b K1 O1b 14_555 13_454 yes O1b K1 O1b 16_444 15_545 yes O1a K2a O1a 5_545 11_655 yes O1a K2a O1a 5_545 15_555 yes O1a K2a O1a 5_545 10_655 yes O1a K2a O1a 5_545 14_545 yes O1a K2a O1a 5_545 8_555 yes O1a K2a O2a 5_545 1_655 yes O1a K2a O2a 5_545 15_545 yes O1a K2a O2a 5_545 15_555 yes O1a K2a O3a 5_545 9_554 yes O1a K2a O1b 5_545 5_555 yes O1a K2a O1b 5_545 15_545 yes O1a K2a O1b 5_545 14_555 yes O1a K2a O3b 5_545 1_655 yes O1a K2a O3b 5_545 15_545 yes O1a K2a O3b 5_545 15_555 yes O1a K2a O1a 8_555 5_545 yes O1a K2a O1a 8_555 11_655 yes O1a K2a O1a 8_555 15_555 yes O1a K2a O1a 8_555 10_655 yes O1a K2a O1a 8_555 14_545 yes O1a K2a O2a 8_555 1_655 yes O1a K2a O2a 8_555 15_545 yes O1a K2a O2a 8_555 15_555 yes O1a K2a O3a 8_555 9_554 yes O1a K2a O1b 8_555 15_545 yes O1a K2a O1b 8_555 14_555 yes O1a K2a O1b 8_555 8_545 yes O1a K2a O3b 8_555 1_655 yes O1a K2a O3b 8_555 15_545 yes O1a K2a O3b 8_555 15_555 yes O2a K2a O2a 1_655 15_545 yes O2a K2a O2a 1_655 15_555 yes O2a K2a O3a 1_655 9_554 yes O2a K2a O1b 1_655 5_555 yes O2a K2a O1b 1_655 15_545 yes O2a K2a O1b 1_655 14_555 yes O2a K2a O1b 1_655 8_545 yes O2a K2a O3b 1_655 15_545 yes O2a K2a O3b 1_655 15_555 yes O3a K2a O1b 9_554 5_555 yes O3a K2a O1b 9_554 15_545 yes O3a K2a O1b 9_554 14_555 yes O3a K2a O1b 9_554 8_545 yes O3a K2a O3b 9_554 1_655 yes O3a K2a O3b 9_554 15_545 yes O3a K2a O3b 9_554 15_555 yes O1b K2a O1b 5_555 15_545 yes O1b K2a O3b 5_555 15_545 yes O1b K2a O1b 15_545 5_555 yes O1b K2a O3b 15_545 15_545 yes O1b K2a O1b 14_555 8_545 yes O1b K2a O3b 14_555 15_555 yes O1b K2a O1b 8_545 14_555 yes O1b K2a O3b 8_545 15_555 yes O2a K2b O2a 1_655 15_545 yes O2a K2b O2a 1_655 15_555 yes O2a K2b O1b 1_655 11_655 yes O2a K2b O1b 1_655 10_655 yes O2a K2b O2b 1_655 9_554 yes O1b K2b O1b 11_655 10_655 yes O1b K2b O2b 11_655 9_554 yes O1b K2b O1b 10_655 11_655 yes O1b K2b O2b 10_655 9_554 yes O1a Mo1a O1a . 4_555 yes O1a Mo1a O2a . . yes O1a Mo1a O3a . . yes O1a Mo1a O3a . 3_656 yes O1a Mo1a O3a . 7_546 yes O1a Mo1a O3a . 7_556 yes O1a Mo1a O3b . 11_555 yes O1a Mo1a O1a 4_555 . yes O1a Mo1a O2a 4_555 . yes O1a Mo1a O3a 4_555 . yes O1a Mo1a O3a 4_555 3_656 yes O1a Mo1a O3a 4_555 7_546 yes O1a Mo1a O3a 4_555 7_556 yes O1a Mo1a O3b 4_555 11_555 yes O2a Mo1a O3a . . yes O2a Mo1a O3a . 3_656 yes O2a Mo1a O3a . 7_546 yes O2a Mo1a O3a . 7_556 yes O2a Mo1a O3b . 11_555 yes O3a Mo1a O3a . 3_656 yes O3a Mo1a O3a . 7_546 yes O3a Mo1a O3a . 7_556 yes O3a Mo1a O3b . 11_555 yes O1b Mo1b O1b . 4_555 yes O1b Mo1b O2b . . yes O1b Mo1b O3b . . yes O1b Mo1b O1b 4_555 . yes O1b Mo1b O2b 4_555 . yes O1b Mo1b O3b 4_555 . yes O2b Mo1b O3b . . yes _journal_paper_doi 10.1107/S010876810501726X