#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100429.hkl $ #------------------------------------------------------------------------------ # # 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_2100429_Fobs loop_ _publ_author_name 'Surmin, Audrey' 'Fertey, Pierre' 'Schaniel, Dominik' 'Woike, Theo' _publ_section_title ; Modulated structure of potassium sodium strontium barium niobates (KNSBN): harmonic solution ; _journal_coeditor_code CK5014 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 228 _journal_page_last 235 _journal_volume 62 _journal_year 2006 _chemical_formula_sum 'Ba0.26 K0.09 Na0.08 Nb2 O6 Sr0.67' _chemical_formula_weight 381.6 _chemical_name_systematic ' ?' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M X4bm _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 10 _cell_length_a 12.4292(8) _cell_length_b 12.4292(8) _cell_length_c 7.8524(3) _cell_measurement_reflns_used 2000 _cell_modulation_dimension 2 _cell_volume 1213.08(12) _computing_publication_material '(Jana2000; Petricek and Dusek, 2000)' _computing_structure_refinement '(Jana2000; Petricek and Dusek, 2000)' _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'Nonius CCD' _diffrn_measurement_method 'w scan, intergration method' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0377 _diffrn_reflns_av_sigmaI/netI 0.0155 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_2_max 1 _diffrn_reflns_limit_index_m_2_min -1 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 96783 _diffrn_reflns_theta_max 40.46 _diffrn_reflns_theta_min 3.28 _exptl_absorpt_coefficient_mu 14.106 _exptl_absorpt_correction_T_max 0.152 _exptl_absorpt_correction_T_min 0.106 _exptl_absorpt_correction_type Sphere _exptl_absorpt_process_details '(Jana2000; Petricek and Dusek, 2000)' _exptl_crystal_colour transparent _exptl_crystal_density_diffrn 5.221 _exptl_crystal_description Sphere _exptl_crystal_F_000 1719 _exptl_crystal_size_rad 0.117 _refine_diff_density_max 3.07 _refine_diff_density_min -5.07 _refine_ls_extinction_coef 0.069(3) _refine_ls_extinction_method 'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_gt 2.32 _refine_ls_goodness_of_fit_ref 2.32 _refine_ls_number_parameters 129 _refine_ls_number_reflns 6196 _refine_ls_R_factor_all 0.0548 _refine_ls_R_factor_gt 0.0548 _refine_ls_shift/su_max 0.0059 _refine_ls_shift/su_mean 0.0010 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0004F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0743 _refine_ls_wR_factor_ref 0.0743 _reflns_number_gt 6196 _reflns_number_total 7577 _reflns_threshold_expression I>3\s(I) _[local]_cod_data_source_file ck5014Isup2.hkl _[local]_cod_data_source_block (KNSBN72) loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4,x5 2 -x2,x1,x3,x5,-x4 3 1/2-x1,1/2+x2,x3,-x5,-x4 4 -x1,-x2,x3,-x4,-x5 5 1/2-x2,1/2-x1,x3,-x4,x5 6 x2,-x1,x3,-x5,x4 7 1/2+x1,1/2-x2,x3,x5,x4 8 1/2+x2,1/2+x1,x3,x4,-x5 9 x1,x2,1/2+x3,1/2+x4,1/2+x5 10 -x2,x1,1/2+x3,1/2+x5,1/2-x4 11 1/2-x1,1/2+x2,1/2+x3,1/2-x5,1/2-x4 12 -x1,-x2,1/2+x3,1/2-x4,1/2-x5 13 1/2-x2,1/2-x1,1/2+x3,1/2-x4,1/2+x5 14 x2,-x1,1/2+x3,1/2-x5,1/2+x4 15 1/2+x1,1/2-x2,1/2+x3,1/2+x5,1/2+x4 16 1/2+x2,1/2+x1,1/2+x3,1/2+x4,1/2-x5 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nb1 Nb 0 0.5 0.00128(12) Uani 0.00738(8) 4 1 d . . . Nb2 Nb 0.074907(18) 0.211795(17) -0.00681(10) Uani 0.00831(6) 16 1 d . . . Sr1 Sr 0 0 0.23820(13) Uani 0.00745(13) 4 0.712(4) d . . . O1 O 0.34394(15) 0.00525(14) -0.0263(3) Uiso 0.0090(3) 16 1 d . . . O2 O 0.13855(16) 0.06807(15) -0.0286(3) Uiso 0.0106(3) 16 1 d . . . O3 O 0.28142(15) 0.78142(15) -0.0207(4) Uiso 0.0093(4) 8 1 d . . . O4 O 0 0.5 0.2334(7) Uiso 0.0184(8) 4 1 d . . . O5 O 0.29630(13) 0.42457(15) 0.2277(3) Uiso 0.0091(4) 16 1 d . . . Ba Ba 0.17129(3) 0.67129(3) 0.240438 Uani 0.02574(9) 8 0.247(8) d . . . Sr2 Sr 0.17129(3) 0.67129(3) 0.240438 Uani 0.02574(9) 8 0.560(8) d . . . Na1 Na 0 0 0.23820(13) Uani 0.00745(13) 4 0.1975 d . . . K Na 0.17129(3) 0.67129(3) 0.240438 Uani 0.02574(9) 8 0.12 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Nb1 Nb 0.00770(11) 0.00770(11) 0.00672(17) -0.00021(11) 0 0 Nb2 Nb 0.00844(10) 0.00717(10) 0.00933(12) 0.00080(5) 0.00013(11) -0.00158(11) Sr1 Sr 0.00702(18) 0.00702(18) 0.0083(3) 0 0 0 Ba Ba 0.03204(13) 0.03204(13) 0.0131(2) -0.0214(2) 0.00100(15) 0.00100(15) Sr2 Sr 0.03204(13) 0.03204(13) 0.0131(2) -0.0214(2) 0.00100(15) 0.00100(15) Na1 Na 0.00702(18) 0.00702(18) 0.0083(3) 0 0 0 K Na 0.03204(13) 0.03204(13) 0.0131(2) -0.0214(2) 0.00100(15) 0.00100(15) loop_ _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Nb1 x 1 0 -0.00164(3) Nb1 y 1 0 -0.00164(3) Nb1 z 1 -0.00030(6) 0 Nb1 x 2 0 0.00116(3) Nb1 y 2 0 -0.00116(3) Nb1 z 2 -0.00026(6) 0 Nb2 x 1 -0.00154(2) -0.00082(2) Nb2 y 1 0.00056(2) 0.00106(2) Nb2 z 1 -0.00036(3) -0.00061(3) Nb2 x 2 0.00136(2) -0.00106(2) Nb2 y 2 -0.00041(2) 0.00051(2) Nb2 z 2 0.00055(3) -0.00070(3) Sr1 x 1 0 0.00026(3) Sr1 y 1 0 0.00047(3) Sr1 z 1 -0.00022(7) 0 Sr1 x 2 0 0.00047(3) Sr1 y 2 0 -0.00026(3) Sr1 z 2 -0.00022(7) 0 O1 x 1 -0.00196(19) -0.00126(19) O1 y 1 -0.00055(19) 0.00210(19) O1 z 1 0.0077(3) 0.0249(3) O1 x 2 0.00045(18) -0.00015(19) O1 y 2 0.00145(18) -0.00329(18) O1 z 2 -0.0085(3) -0.0314(3) O2 x 1 -0.00120(18) -0.00078(18) O2 y 1 0.00011(18) -0.00053(18) O2 z 1 0.0139(3) 0.0212(3) O2 x 2 0.00272(18) 0.00174(18) O2 y 2 0.00121(18) -0.00084(18) O2 z 2 -0.0218(3) 0.0090(3) O3 x 1 0.00057(17) 0.00102(18) O3 y 1 0.00057(17) 0.00102(18) O3 z 1 -0.0168(4) -0.0108(3) O3 x 2 -0.00017(17) 0.00180(18) O3 y 2 -0.00017(17) -0.00180(18) O3 z 2 0.0172(4) 0 O4 x 1 0 -0.0178(3) O4 y 1 0 -0.0178(3) O4 z 1 0.0048(8) 0 O4 x 2 0 0.0124(3) O4 y 2 0 -0.0124(3) O4 z 2 0.0060(8) 0 O5 x 1 -0.00283(16) 0.01273(16) O5 y 1 0.01675(19) -0.0082(2) O5 z 1 -0.0010(3) 0.0020(4) O5 x 2 0.00482(16) -0.00632(17) O5 y 2 -0.01620(19) 0.01583(19) O5 z 2 -0.0003(3) 0.0025(4) Ba x 1 0.00108(2) 0.00140(2) Ba y 1 0.00108(2) 0.00140(2) Ba z 1 0.00343(7) -0.00242(7) Ba x 2 -0.00195(2) 0.00694(4) Ba y 2 -0.00195(2) -0.00694(4) Ba z 2 -0.00037(7) 0 Sr2 x 1 0.00108(2) 0.00140(2) Sr2 y 1 0.00108(2) 0.00140(2) Sr2 z 1 0.00343(7) -0.00242(7) Sr2 x 2 -0.00195(2) 0.00694(4) Sr2 y 2 -0.00195(2) -0.00694(4) Sr2 z 2 -0.00037(7) 0 Na1 x 1 0 0.00026(3) Na1 y 1 0 0.00047(3) Na1 z 1 -0.00022(7) 0 Na1 x 2 0 0.00047(3) Na1 y 2 0 -0.00026(3) Na1 z 2 -0.00022(7) 0 K x 1 0.00108(2) 0.00140(2) K y 1 0.00108(2) 0.00140(2) K z 1 0.00343(7) -0.00242(7) K x 2 -0.00195(2) 0.00694(4) K y 2 -0.00195(2) -0.00694(4) K z 2 -0.00037(7) 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.30720 0.30720 0.00000 2 0.30720 -0.30720 0.00000 loop_ _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin Ba U11 1 -0.00890(14) -0.01454(16) Ba U22 1 -0.00890(14) -0.01454(16) Ba U33 1 -0.0019(2) -0.0014(2) Ba U12 1 0.00600(17) 0.01362(19) Ba U13 1 0.00063(12) -0.00077(12) Ba U23 1 0.00063(12) -0.00077(12) Ba U11 2 0.01438(15) -0.01199(16) Ba U22 2 0.01438(15) 0.01199(16) Ba U33 2 0.0034(2) 0 Ba U12 2 -0.01290(19) 0 Ba U13 2 0.00021(13) 0.00068(18) Ba U23 2 0.00021(13) -0.00068(18) Sr2 U11 1 -0.00890(14) -0.01454(16) Sr2 U22 1 -0.00890(14) -0.01454(16) Sr2 U33 1 -0.0019(2) -0.0014(2) Sr2 U12 1 0.00600(17) 0.01362(19) Sr2 U13 1 0.00063(12) -0.00077(12) Sr2 U23 1 0.00063(12) -0.00077(12) Sr2 U11 2 0.01438(15) -0.01199(16) Sr2 U22 2 0.01438(15) 0.01199(16) Sr2 U33 2 0.0034(2) 0 Sr2 U12 2 -0.01290(19) 0 Sr2 U13 2 0.00021(13) 0.00068(18) Sr2 U23 2 0.00021(13) -0.00068(18) K U11 1 -0.00890(14) -0.01454(16) K U22 1 -0.00890(14) -0.01454(16) K U33 1 -0.0019(2) -0.0014(2) K U12 1 0.00600(17) 0.01362(19) K U13 1 0.00063(12) -0.00077(12) K U23 1 0.00063(12) -0.00077(12) K U11 2 0.01438(15) -0.01199(16) K U22 2 0.01438(15) 0.01199(16) K U33 2 0.0034(2) 0 K U12 2 -0.01290(19) 0 K U13 2 0.00021(13) 0.00068(18) K U23 2 0.00021(13) -0.00068(18) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_versus_stol_list K 0.201 0.249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 19.000 18.204 16.733 15.243 13.728 12.268 10.977 9.908 9.061 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 8.403 7.889 7.474 7.125 6.814 6.523 6.241 5.961 5.684 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 5.406 5.130 4.859 4.594 4.337 4.090 3.855 3.632 3.423 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 3.227 3.045 2.877 2.722 2.580 2.450 2.330 2.221 2.123 ; Na 0.036 0.025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 11.000 10.568 9.760 9.027 8.335 7.618 6.881 6.156 5.471 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 4.848 4.293 3.811 3.398 3.048 2.754 2.509 2.305 2.137 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.997 1.881 1.784 1.703 1.634 1.575 1.524 1.479 1.438 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.401 1.367 1.334 1.304 1.275 1.247 1.219 1.191 1.164 ; Ba -0.324 2.282 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 56.000 54.345 51.122 47.839 44.586 41.456 38.598 36.063 33.818 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 31.798 29.948 28.238 26.652 25.189 23.851 22.636 21.547 20.571 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 19.701 18.924 18.224 17.591 17.008 16.466 15.953 15.464 14.988 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 14.523 14.067 13.618 13.175 12.738 12.305 11.878 11.461 11.056 ; Sr -1.531 3.250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 38.000 36.802 34.458 32.171 29.988 27.863 25.875 24.090 22.522 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 21.141 19.902 18.764 17.696 16.678 15.702 14.765 13.872 13.024 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 12.230 11.489 10.806 10.180 9.612 9.100 8.640 8.229 7.863 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 7.538 7.249 6.992 6.764 6.561 6.376 6.208 6.055 5.916 ; Nb -2.073 0.622 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 41.000 39.970 37.606 34.916 32.305 29.881 27.692 25.760 24.077 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 22.615 21.336 20.195 19.156 18.187 17.268 16.387 15.533 14.710 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 13.915 13.152 12.427 11.741 11.098 10.498 9.945 9.436 8.972 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 8.550 8.169 7.825 7.516 7.238 6.989 6.766 6.564 6.382 ; O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 8.000 7.798 7.245 6.472 5.623 4.808 4.089 3.489 3.006 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 2.629 2.338 2.115 1.946 1.816 1.714 1.635 1.568 1.512 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.463 1.419 1.377 1.337 1.298 1.259 1.221 1.183 1.145 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.107 1.070 1.033 0.997 0.961 0.926 0.891 0.857 0.824 ; loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.30720 0.30720 0.00000 2 0.30720 -0.30720 0.00000 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_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag Nb1 O1 . 2_555 1.968(5) 1.923(5) 2.018(5) yes Nb1 O1 . 3_555 1.968(5) 1.923(5) 2.018(5) yes Nb1 O1 . 6_565 1.967(5) 1.923(5) 2.018(5) yes Nb1 O1 . 7_455 1.967(5) 1.923(5) 2.018(5) yes Nb1 O4 . . 1.842(9) 1.734(14) 1.911(13) yes Nb1 O4 . 9_554 2.127(9) 2.024(14) 2.187(10) yes Nb2 O1 . 2_555 1.940(5) 1.887(5) 2.000(5) yes Nb2 O2 . . 1.972(5) 1.943(5) 2.011(5) yes Nb2 O2 . 2_555 2.013(5) 1.971(5) 2.051(5) yes Nb2 O3 . 2_655 1.995(5) 1.944(5) 2.050(5) yes Nb2 O5 . 5_555 1.863(6) 1.805(6) 1.915(6) yes Nb2 O5 . 13_554 2.110(6) 2.055(6) 2.174(6) yes Sr1 O2 . . 2.843(5) 2.533(5) 3.165(5) yes Sr1 O2 . 9_555 2.656(5) 2.433(5) 2.906(5) yes Sr1 O2 . 2_555 2.843(5) 2.533(5) 3.165(5) yes Sr1 O2 . 10_555 2.656(5) 2.433(5) 2.906(5) yes Sr1 O2 . 4_555 2.843(5) 2.533(5) 3.165(5) yes Sr1 O2 . 12_555 2.656(5) 2.433(5) 2.906(5) yes Sr1 O2 . 6_555 2.843(5) 2.533(5) 3.165(5) yes Sr1 O2 . 14_555 2.656(5) 2.433(5) 2.906(5) yes Sr1 O5 . 3_545 2.718(4) 2.573(4) 2.841(4) yes Sr1 O5 . 5_555 2.718(4) 2.573(4) 2.841(4) yes Sr1 O5 . 7_455 2.718(4) 2.573(4) 2.841(4) yes Sr1 O5 . 8_445 2.718(4) 2.573(4) 2.841(4) yes Ba O1 . 3_555 2.940(5) 2.643(5) 3.299(5) yes Ba O1 . 11_555 2.768(5) 2.604(5) 2.976(5) yes Ba O1 . 6_565 2.949(5) 2.643(5) 3.299(5) yes Ba O1 . 14_565 2.772(5) 2.604(5) 2.976(5) yes Ba O3 . . 2.820(5) 2.622(6) 3.039(6) yes Ba O3 . 9_555 2.699(5) 2.578(5) 2.835(6) yes Ba O4 . . 3.025(4) 2.657(4) 3.366(4) yes Ba O5 . . 3.462(5) 2.775(5) 4.105(5) yes Ba O5 . 3_555 3.167(5) 2.550(5) 3.804(5) yes Ba O5 . 6_565 3.188(5) 2.549(5) 3.805(5) yes Ba O5 . 8_455 3.430(5) 2.774(5) 4.105(5) yes Sr2 O1 . 3_555 2.940(5) 2.643(5) 3.299(5) yes Sr2 O1 . 11_555 2.768(5) 2.604(5) 2.976(5) yes Sr2 O1 . 6_565 2.949(5) 2.643(5) 3.299(5) yes Sr2 O1 . 14_565 2.772(5) 2.604(5) 2.976(5) yes Sr2 O3 . . 2.820(5) 2.622(6) 3.039(6) yes Sr2 O3 . 9_555 2.699(5) 2.578(5) 2.835(6) yes Sr2 O4 . . 3.025(4) 2.657(4) 3.366(4) yes Sr2 O5 . . 3.462(5) 2.775(5) 4.105(5) yes Sr2 O5 . 3_555 3.167(5) 2.550(5) 3.804(5) yes Sr2 O5 . 6_565 3.188(5) 2.549(5) 3.805(5) yes Sr2 O5 . 8_455 3.430(5) 2.774(5) 4.105(5) yes Na1 O2 . . 2.843(5) 2.533(5) 3.165(5) yes Na1 O2 . 9_555 2.656(5) 2.433(5) 2.906(5) yes Na1 O2 . 2_555 2.843(5) 2.533(5) 3.165(5) yes Na1 O2 . 10_555 2.656(5) 2.433(5) 2.906(5) yes Na1 O2 . 4_555 2.843(5) 2.533(5) 3.165(5) yes Na1 O2 . 12_555 2.656(5) 2.433(5) 2.906(5) yes Na1 O2 . 6_555 2.843(5) 2.533(5) 3.165(5) yes Na1 O2 . 14_555 2.656(5) 2.433(5) 2.906(5) yes Na1 O5 . 3_545 2.718(4) 2.573(4) 2.841(4) yes Na1 O5 . 5_555 2.718(4) 2.573(4) 2.841(4) yes Na1 O5 . 7_455 2.718(4) 2.573(4) 2.841(4) yes Na1 O5 . 8_445 2.718(4) 2.573(4) 2.841(4) yes K O1 . 3_555 2.940(5) 2.643(5) 3.299(5) yes K O1 . 11_555 2.768(5) 2.604(5) 2.976(5) yes K O1 . 6_565 2.949(5) 2.643(5) 3.299(5) yes K O1 . 14_565 2.772(5) 2.604(5) 2.976(5) yes K O3 . . 2.820(5) 2.622(6) 3.039(6) yes K O3 . 9_555 2.699(5) 2.578(5) 2.835(6) yes K O4 . . 3.025(4) 2.657(4) 3.366(4) yes K O5 . . 3.462(5) 2.775(5) 4.105(5) yes K O5 . 3_555 3.167(5) 2.550(5) 3.804(5) yes K O5 . 6_565 3.188(5) 2.549(5) 3.805(5) yes K O5 . 8_455 3.430(5) 2.774(5) 4.105(5) yes loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_index_m_2 _refln_intensity_meas _refln_intensity_calc _refln_intensity_sigma _refln_observed_status 1 1 -14 0 0 409.4 344.0 32.8 o 0 2 -14 0 0 789.4 696.7 42.8 o 1 2 -14 0 0 3420.8 3441.2 139.6 o 2 2 -14 0 0 4041.8 4185.1 172.8 o 1 3 -14 0 0 8156.9 7988.9 338.0 o 2 3 -14 0 0 3265.6 3444.4 137.2 o 3 3 -14 0 0 587.1 678.6 32.1 o 0 4 -14 0 0 1496.4 1493.3 80.1 o 1 4 -14 0 0 1436.7 1483.9 60.7 o 2 4 -14 0 0 1250.0 1531.1 63.6 o 1 2 -13 0 -1 101.4 11.6 17.2 o 0 3 -13 0 1 71.1 43.9 17.0 o 1 4 -13 1 0 72.9 17.6 17.2 o 1 6 -13 1 0 92.6 43.6 18.8 o 0 0 -12 0 0 70668.6 66314.6 3013.1 o 1 1 -12 0 0 1083.0 1059.0 48.7 o 0 2 -12 0 0 638.7 573.1 30.2 o 1 2 -12 0 0 137.8 22.7 17.2 o 2 2 -12 0 0 296.0 489.6 22.1 o 1 3 -12 0 0 1282.3 1333.5 53.9 o 2 3 -12 0 0 5986.1 5639.4 242.6 o 3 3 -12 0 0 6346.6 6134.8 259.5 o 0 4 -12 0 0 4096.9 3899.8 168.5 o 1 4 -12 0 0 19513.9 18247.1 788.8 o 2 4 -12 0 0 14728.9 13353.2 592.5 o 3 4 -12 0 0 103.6 30.8 14.8 o 4 4 -12 0 0 1682.2 1653.6 73.2 o 1 5 -12 0 0 1694.0 1429.1 69.9 o 2 5 -12 0 0 852.8 809.9 39.2 o 3 5 -12 0 0 4801.8 5358.3 195.7 o 4 5 -12 0 0 962.1 886.7 42.0 o 5 5 -12 0 0 12657.5 12530.2 515.9 o 0 6 -12 0 0 1271.0 1226.3 58.1 o 1 6 -12 0 0 398.9 287.1 24.1 o 2 6 -12 0 0 7797.6 7431.1 314.4 o 3 6 -12 0 0 7892.0 7901.3 318.0 o 4 6 -12 0 0 515.7 474.1 26.0 o 5 6 -12 0 0 891.7 827.2 39.7 o 6 6 -12 0 0 11502.4 11204.2 475.1 o 1 7 -12 0 0 8453.1 8167.2 341.4 o 2 7 -12 0 0 504.6 569.6 26.7 o 3 7 -12 0 0 1786.3 2087.3 76.2 o 4 7 -12 0 0 1119.8 1233.0 47.6 o 5 7 -12 0 0 1791.0 1657.3 75.1 o 6 7 -12 0 0 143.8 54.2 19.2 o 7 7 -12 0 0 15520.3 13960.5 637.2 o 0 8 -12 0 0 2870.3 3025.4 119.3 o 1 8 -12 0 0 1255.5 1285.3 53.9 o 2 8 -12 0 0 10227.2 9855.9 412.2 o 3 8 -12 0 0 8887.2 8820.7 358.5 o 4 8 -12 0 0 2308.1 2276.2 94.9 o 5 8 -12 0 0 2006.9 2077.0 83.6 o 6 8 -12 0 0 2857.4 2754.8 117.1 o 7 8 -12 0 0 1272.3 1361.0 55.0 o 8 8 -12 0 0 7176.2 8187.1 295.6 o 1 9 -12 0 0 3380.0 3297.0 138.4 o 2 9 -12 0 0 154.8 59.6 16.0 o 3 9 -12 0 0 457.5 739.2 25.0 o 4 9 -12 0 0 6807.8 7057.2 276.9 o 5 9 -12 0 0 2457.3 2453.5 102.2 o 6 9 -12 0 0 1133.3 1114.7 51.2 o 7 9 -12 0 0 824.7 876.4 39.9 o 8 9 -12 0 0 278.5 229.6 32.8 o 0 10 -12 0 0 8103.3 8247.1 330.3 o 1 10 -12 0 0 2340.5 2125.9 97.7 o 2 10 -12 0 0 7079.0 6853.7 288.1 o 3 10 -12 0 0 72.1 8.4 18.0 o 4 10 -12 0 0 1148.7 1156.3 50.6 o 5 10 -12 0 0 5014.2 5181.5 207.4 o 6 10 -12 0 0 212.1 229.6 23.3 o 7 10 -12 0 0 590.9 626.9 51.3 o 1 11 -12 0 0 1828.3 1642.4 77.2 o 2 11 -12 0 0 5752.7 6092.4 233.9 o 3 11 -12 0 0 376.3 392.4 22.7 o 4 11 -12 0 0 191.3 130.1 22.8 o 5 11 -12 0 0 1014.0 1217.2 64.0 o 0 12 -12 0 0 3325.9 3485.9 147.5 o 1 12 -12 0 0 1053.4 1263.9 52.4 o 2 12 -12 0 0 1645.3 1736.0 73.5 o 3 12 -12 0 0 1212.4 1171.3 52.3 o 2 3 -11 -1 0 65.0 29.8 14.5 o 1 4 -11 0 -1 51.7 21.9 14.3 o 4 4 -11 0 1 47.3 20.4 14.9 o 3 5 -11 0 1 57.3 36.6 15.5 o 5 6 -11 0 1 42.0 47.6 13.6 o 5 6 -11 1 0 87.4 54.3 15.3 o 6 6 -11 -1 0 64.6 38.4 14.6 o 2 7 -11 0 -1 80.0 46.1 16.1 o 5 7 -11 1 0 99.8 68.1 29.7 o 6 7 -11 1 0 63.3 21.7 17.5 o 1 8 -11 0 -1 47.4 21.7 15.6 o 1 8 -11 1 0 108.4 40.4 17.6 o 2 8 -11 1 0 61.4 56.4 14.9 o 5 8 -11 -1 0 63.7 28.5 15.6 o 5 8 -11 1 0 102.0 154.4 11.1 o 6 8 -11 1 0 64.6 56.2 17.6 o 7 8 -11 0 -1 85.0 44.6 17.6 o 8 8 -11 0 1 79.0 6.8 17.8 o 8 8 -11 1 0 92.3 66.7 17.6 o 1 9 -11 1 0 155.5 121.8 16.9 o 2 9 -11 -1 0 54.6 11.9 15.8 o 3 9 -11 1 0 130.6 73.8 18.7 o 5 9 -11 -1 0 85.4 23.8 14.3 o 5 9 -11 0 -1 56.7 43.0 16.0 o 6 9 -11 -1 0 52.8 6.3 16.7 o 7 9 -11 0 -1 57.6 22.1 15.8 o 7 9 -11 0 1 62.9 3.3 17.2 o 9 9 -11 -1 0 67.7 52.9 12.4 o 9 9 -11 1 0 130.6 132.6 19.3 o 0 10 -11 0 1 85.6 54.5 15.6 o 1 10 -11 0 -1 72.3 20.5 15.0 o 1 10 -11 1 0 83.5 58.5 15.5 o 2 10 -11 0 -1 59.2 100.7 15.0 o 3 10 -11 0 -1 52.3 19.7 17.1 o 5 10 -11 1 0 78.4 50.3 18.0 o 6 10 -11 0 1 109.1 44.1 18.6 o 7 10 -11 1 0 55.6 49.0 18.4 o 0 11 -11 0 1 46.3 15.6 15.5 o 0 11 -11 1 0 102.6 107.9 18.5 o 2 11 -11 0 -1 52.3 5.8 16.1 o 2 11 -11 0 1 92.8 59.5 18.4 o 2 11 -11 1 0 172.5 146.3 40.0 o 4 11 -11 -1 0 120.3 58.4 19.3 o 4 11 -11 0 -1 63.0 70.5 13.1 o 6 11 -11 1 0 85.0 46.0 22.2 o 7 11 -11 -1 0 94.5 2.2 18.5 o 8 11 -11 0 1 136.4 32.6 20.8 o 8 11 -11 1 0 102.3 101.6 29.0 o 0 12 -11 0 1 99.0 26.6 20.3 o 3 12 -11 1 0 89.9 95.6 12.2 o 4 12 -11 0 -1 84.4 13.7 16.3 o 5 12 -11 0 -1 64.9 4.9 18.2 o 5 12 -11 1 0 60.7 26.1 19.4 o 7 12 -11 0 -1 148.9 4.3 37.8 o 2 13 -11 0 1 138.8 17.5 17.8 o 3 13 -11 0 1 66.8 28.4 16.2 o 3 13 -11 1 0 70.7 33.4 18.8 o 4 13 -11 0 -1 57.0 17.0 17.6 o 4 13 -11 0 1 97.7 2.2 17.8 o 6 13 -11 -1 0 110.4 17.2 20.5 o 0 0 -10 0 0 16182.5 15472.3 685.1 o 1 1 -10 0 0 1102.4 909.9 46.3 o 0 2 -10 0 0 1934.9 1465.5 80.9 o 1 2 -10 0 0 12679.4 12223.1 511.1 o 2 2 -10 0 0 12178.1 11828.4 495.0 o 1 3 -10 0 0 27068.9 25586.4 1091.5 o 2 3 -10 0 0 11001.6 10646.6 445.5 o 3 3 -10 0 0 1370.5 1283.5 59.5 o 0 4 -10 0 0 5106.8 4732.0 211.4 o 1 4 -10 0 0 3452.3 3292.7 140.9 o 2 4 -10 0 0 3484.5 3506.0 144.3 o 3 4 -10 0 0 243.5 189.2 16.0 o 4 4 -10 0 0 1643.4 1863.5 68.7 o 1 5 -10 0 0 493.3 175.5 28.0 o 2 5 -10 0 0 2158.7 1926.3 87.9 o 3 5 -10 0 0 4818.5 4134.4 194.8 o 4 5 -10 0 0 16128.3 15578.9 651.1 o 5 5 -10 0 0 26607.6 25944.0 1076.2 o 0 6 -10 0 0 24976.5 23216.0 1011.6 o 1 6 -10 0 0 217.3 12.6 59.0 o 2 6 -10 0 0 12912.3 12645.5 520.8 o 3 6 -10 0 0 9733.7 9644.5 394.0 o 4 6 -10 0 0 1065.8 708.5 46.3 o 5 6 -10 0 0 3967.9 3709.1 162.8 o 6 6 -10 0 0 1250.3 1064.3 54.8 o 1 7 -10 0 0 25320.1 24451.3 1021.2 o 2 7 -10 0 0 3628.2 3546.0 146.9 o 3 7 -10 0 0 2669.0 2389.7 111.0 o 4 7 -10 0 0 2468.0 2483.8 102.3 o 5 7 -10 0 0 4909.7 4665.4 198.2 o 6 7 -10 0 0 558.5 420.9 32.6 o 7 7 -10 0 0 6542.4 5441.5 270.0 o 0 8 -10 0 0 2515.6 2170.9 105.4 o 1 8 -10 0 0 561.2 455.4 26.9 o 2 8 -10 0 0 1951.0 1612.6 80.5 o 3 8 -10 0 0 10381.4 10564.5 418.8 o 4 8 -10 0 0 2717.0 2774.9 110.5 o 5 8 -10 0 0 172.4 149.6 16.4 o 6 8 -10 0 0 6030.2 6137.2 245.9 o 7 8 -10 0 0 464.1 452.1 26.0 o 8 8 -10 0 0 1820.2 2154.6 77.8 o 1 9 -10 0 0 1911.1 1747.4 81.0 o 2 9 -10 0 0 342.9 337.5 19.6 o 3 9 -10 0 0 422.0 843.3 28.7 o 4 9 -10 0 0 7179.7 6983.2 290.9 o 5 9 -10 0 0 28770.5 27818.7 1161.5 o 6 9 -10 0 0 3659.2 3530.1 150.5 o 7 9 -10 0 0 9380.3 8922.2 379.1 o 8 9 -10 0 0 3049.8 2900.1 124.6 o 9 9 -10 0 0 5958.1 5492.5 244.9 o 0 10 -10 0 0 5940.5 5903.0 250.5 o 1 10 -10 0 0 18013.9 17289.9 725.5 o 2 10 -10 0 0 1889.6 2097.7 77.4 o 3 10 -10 0 0 127.0 51.6 15.3 o 4 10 -10 0 0 358.5 485.6 21.2 o 5 10 -10 0 0 603.1 545.1 37.0 o 6 10 -10 0 0 1922.3 1600.4 79.8 o 7 10 -10 0 0 1164.0 1167.8 51.0 o 8 10 -10 0 0 2325.3 2444.8 96.3 o 9 10 -10 0 0 6227.1 6289.6 252.9 o 10 10 -10 0 0 714.2 766.1 52.3 o 1 11 -10 0 0 5391.2 4788.5 218.6 o 2 11 -10 0 0 3791.0 3706.8 155.9 o 3 11 -10 0 0 14077.9 13855.9 568.4 o 4 11 -10 0 0 873.0 971.3 40.8 o 5 11 -10 0 0 491.2 506.1 26.3 o 6 11 -10 0 0 4129.4 4359.8 171.4 o 7 11 -10 0 0 1723.5 1813.1 72.5 o 8 11 -10 0 0 7992.1 8513.2 325.7 o 9 11 -10 0 0 1839.7 1963.0 80.8 o 10 11 -10 0 0 120.8 125.8 24.6 o 11 11 -10 0 0 4480.2 4302.7 188.0 o 0 12 -10 0 0 2300.9 2107.4 104.2 o 1 12 -10 0 0 441.0 339.2 26.7 o 2 12 -10 0 0 4105.0 3756.1 169.4 o 3 12 -10 0 0 3358.8 3066.2 140.3 o 4 12 -10 0 0 5078.2 4945.7 207.9 o 5 12 -10 0 0 372.0 351.9 26.2 o 6 12 -10 0 0 1613.8 1597.3 71.4 o 7 12 -10 0 0 114.5 8.2 30.4 o 8 12 -10 0 0 3813.3 3940.2 157.7 o 9 12 -10 0 0 230.5 219.7 23.5 o 10 12 -10 0 0 1942.5 1940.1 83.0 o 1 13 -10 0 0 2031.4 2054.2 85.1 o 2 13 -10 0 0 511.5 464.0 27.3 o 3 13 -10 0 0 9380.7 9073.9 379.9 o 4 13 -10 0 0 9039.9 8909.9 366.3 o 5 13 -10 0 0 242.0 77.2 20.4 o 6 13 -10 0 0 99.3 26.2 19.9 o 7 13 -10 0 0 13154.2 13459.4 536.7 o 8 13 -10 0 0 2287.9 2372.3 97.4 o 9 13 -10 0 0 307.7 78.9 26.7 o 0 14 -10 0 0 21369.9 22387.7 874.6 o 1 14 -10 0 0 1300.4 1287.8 57.9 o 2 14 -10 0 0 1035.4 1056.2 48.4 o 3 14 -10 0 0 255.9 165.6 31.5 o 4 14 -10 0 0 371.4 444.3 26.3 o 5 14 -10 0 0 178.4 144.5 25.8 o 6 14 -10 0 0 1532.1 1384.5 67.0 o 7 14 -10 0 0 349.3 234.4 30.0 o 8 14 -10 0 0 3807.9 4245.8 157.5 o 1 15 -10 0 0 768.6 690.1 41.7 o 2 15 -10 0 0 275.3 131.1 36.5 o 3 15 -10 0 0 2835.4 2681.1 119.5 o 4 15 -10 0 0 7853.1 8027.9 319.7 o 5 15 -10 0 0 1820.4 2020.6 81.8 o 6 15 -10 0 0 257.6 232.5 22.1 o 1 16 -10 0 0 294.6 183.9 22.0 o 2 16 -10 0 0 1032.5 1391.0 46.1 o 0 1 -9 1 0 49.8 43.1 11.0 o 1 2 -9 -1 0 71.8 60.2 8.2 o 1 2 -9 0 -1 41.2 14.8 11.4 o 2 2 -9 1 0 53.5 60.0 10.7 o 1 3 -9 1 0 68.5 47.5 12.5 o 2 3 -9 0 1 89.0 16.1 19.6 o 2 3 -9 1 0 57.2 53.3 11.7 o 3 3 -9 0 1 97.5 89.5 13.1 o 3 3 -9 1 0 36.8 0.7 10.4 o 0 4 -9 0 1 58.2 22.4 12.7 o 0 4 -9 1 0 35.3 46.9 8.2 o 1 4 -9 -1 0 34.1 12.8 11.1 o 1 4 -9 0 -1 77.2 44.5 13.8 o 1 4 -9 0 1 52.8 24.4 8.3 o 1 4 -9 1 0 70.2 40.4 12.7 o 2 4 -9 -1 0 60.3 69.0 6.1 o 2 4 -9 0 -1 67.8 97.6 8.6 o 2 4 -9 0 1 95.4 68.4 10.1 o 2 4 -9 1 0 87.9 60.7 8.3 o 3 4 -9 -1 0 52.7 23.6 10.5 o 3 4 -9 0 -1 337.5 160.2 19.2 o 3 4 -9 0 1 82.7 33.2 12.3 o 3 4 -9 1 0 132.1 71.4 8.5 o 4 4 -9 -1 0 82.2 108.8 18.2 o 4 4 -9 0 1 64.4 78.4 6.0 o 4 4 -9 1 0 91.4 102.2 22.4 o 0 5 -9 0 1 101.3 86.0 7.5 o 0 5 -9 1 0 625.2 540.0 32.9 o 1 5 -9 -1 0 111.3 35.4 13.0 o 1 5 -9 0 -1 51.2 23.4 7.0 o 1 5 -9 0 1 100.7 172.4 7.1 o 2 5 -9 -1 0 107.7 56.6 8.1 o 2 5 -9 0 -1 79.8 45.3 24.9 o 2 5 -9 0 1 395.3 258.3 22.4 o 2 5 -9 1 0 212.4 283.8 17.4 o 3 5 -9 -1 0 67.9 23.1 7.4 o 3 5 -9 0 -1 53.2 36.8 16.1 o 3 5 -9 0 1 73.7 58.9 8.6 o 3 5 -9 1 0 42.1 20.4 11.5 o 4 5 -9 -1 0 184.4 132.6 13.0 o 4 5 -9 0 -1 64.5 79.7 12.2 o 4 5 -9 0 1 77.8 25.1 9.7 o 4 5 -9 1 0 299.9 259.3 13.7 o 5 5 -9 -1 0 56.4 52.1 10.5 o 5 5 -9 0 1 71.1 12.6 22.6 o 5 5 -9 1 0 122.3 160.9 9.9 o 0 6 -9 0 1 103.0 36.3 12.2 o 0 6 -9 1 0 138.7 135.7 12.9 o 1 6 -9 -1 0 80.1 34.7 14.5 o 1 6 -9 0 -1 46.0 42.6 11.4 o 1 6 -9 0 1 182.3 154.3 19.7 o 1 6 -9 1 0 62.4 88.1 13.5 o 2 6 -9 -1 0 124.4 54.1 12.7 o 2 6 -9 0 -1 70.9 80.5 12.3 o 2 6 -9 0 1 56.8 43.6 16.0 o 2 6 -9 1 0 186.6 140.1 19.4 o 3 6 -9 0 -1 44.4 42.7 13.7 o 3 6 -9 0 1 53.5 50.6 17.6 o 3 6 -9 1 0 175.0 222.0 17.7 o 4 6 -9 0 -1 102.8 84.7 10.0 o 4 6 -9 0 1 30.8 8.6 9.9 o 4 6 -9 1 0 100.5 131.8 9.5 o 5 6 -9 -1 0 114.3 110.9 11.4 o 5 6 -9 0 1 71.5 58.3 12.4 o 5 6 -9 1 0 83.0 52.3 15.9 o 6 6 -9 -1 0 73.0 96.7 10.8 o 6 6 -9 1 0 294.5 276.4 21.4 o 0 7 -9 0 1 55.2 17.4 12.0 o 1 7 -9 -1 0 87.2 89.2 12.2 o 1 7 -9 0 -1 53.5 69.8 6.4 o 1 7 -9 1 0 82.7 110.6 8.5 o 2 7 -9 -1 0 217.3 197.5 14.1 o 2 7 -9 0 -1 116.7 81.3 14.9 o 2 7 -9 1 0 87.8 52.6 27.3 o 3 7 -9 -1 0 47.9 32.3 8.9 o 3 7 -9 0 -1 53.6 56.3 12.4 o 3 7 -9 0 1 84.1 45.9 8.0 o 3 7 -9 1 0 97.2 58.8 9.5 o 4 7 -9 -1 0 124.3 103.9 17.1 o 4 7 -9 0 1 38.1 0.5 11.9 o 4 7 -9 1 0 85.5 29.3 12.5 o 5 7 -9 -1 0 75.7 44.0 15.6 o 5 7 -9 1 0 68.1 62.0 10.4 o 6 7 -9 -1 0 93.4 6.1 14.3 o 6 7 -9 0 1 81.9 2.5 13.6 o 6 7 -9 1 0 80.0 48.9 7.5 o 7 7 -9 0 1 66.5 47.9 21.8 o 0 8 -9 1 0 67.8 10.4 21.9 o 1 8 -9 -1 0 69.9 61.0 8.4 o 1 8 -9 0 -1 132.3 130.5 24.5 o 1 8 -9 0 1 46.2 48.1 13.4 o 2 8 -9 -1 0 50.1 25.2 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