#------------------------------------------------------------------------------ #$Date: 2012-02-24 10:01:01 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34320 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/31/32/4313212.hkl $ #------------------------------------------------------------------------------ # # 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_4313212 loop_ _publ_author_name 'Patrick M. Woodward' 'Pavel Karen' _publ_section_title ; Mixed Valence in YBaFe2O5 ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 1121 _journal_page_last 1129 _journal_volume 42 _journal_year 2003 _pd_block_id |POWSET_01|| #_pd_meas_datetime_initiated ? #_pd_meas_info_author_name ? #_pd_meas_info_author_email ? #_pd_meas_info_author_address ? #_pd_meas_info_author_telephone ? #_diffrn_ambient_temperature ? #_diffrn_ambient_environment ? #_diffrn_ambient_pressure ? #_diffrn_radiation_source ? #_diffrn_radiation_detector ? loop_ _pd_phase_id _pd_phase_block_id 1 |PHASE_1|| 2 |PHASE_2|| 3 |PHASE_3|| 4 |PHASE_4|| _pd_instr_radiation_probe neutron _diffrn_radiation_polarisn_ratio 0.0 _diffrn_radiation_wavelength 2.0783 #_diffrn_radiation_type ? _pd_proc_ls_prof_R_factor 0.0605 _pd_proc_ls_prof_wR_factor 0.0783 _pd_proc_ls_prof_wR_expected 0.0707 _pd_proc_info_datetime "Sep 03 13:24:53 2002" _pd_calc_method "Rietveld Refinement" _pd_meas_2theta_range_min 3.0 _pd_meas_2theta_range_max 134.95 _pd_meas_2theta_range_inc 0.05 _pd_proc_2theta_range_min 2.9996 _pd_proc_2theta_range_max 134.9496 _pd_proc_2theta_range_inc 0.05 loop_ _pd_meas_intensity_total _pd_proc_ls_weight _pd_proc_intensity_calc_bkg _pd_calc_intensity_total 146(18) 0.0 89.7 ? 149(18) 0.0 89.6 ? 144(18) 0.0 89.6 ? 146(18) 0.0 89.5 ? 125(16) 0.0 89.5 ? 141(18) 0.0 89.4 ? 165(19) 0.0 89.3 ? 119(16) 0.0 89.3 ? 136(17) 0.0 89.2 ? 125(16) 0.0 89.2 ? 122(16) 0.0 89.1 ? 117(16) 0.0 89.0 ? 155(19) 0.0 89.0 ? 133(17) 0.0 88.9 ? 138(17) 0.0 88.8 ? 122(16) 0.0 88.8 ? 125(16) 0.0 88.7 ? 111(15) 0.0 88.7 ? 130(17) 0.0 88.6 ? 146(18) 0.0 88.5 ? 106(15) 0.0 88.5 ? 146(18) 0.0 88.4 ? 92(13) 0.0 88.4 ? 111(15) 0.0 88.3 ? 117(16) 0.0 88.2 ? 130(17) 0.0 88.2 ? 117(16) 0.0 88.1 ? 128(17) 0.0 88.1 ? 117(16) 0.0 88.0 ? 136(17) 0.0 87.9 ? 98(14) 0.0 87.9 ? 133(17) 0.0 87.8 ? 101(14) 0.0 87.8 ? 155(19) 0.0 87.7 ? 114(16) 0.0 87.6 ? 119(16) 0.0 87.6 ? 125(16) 0.0 87.5 ? 95(14) 0.0 87.5 ? 133(17) 0.0 87.4 ? 90(13) 0.0 87.3 ? 101(14) 0.0 87.3 ? 130(17) 0.0 87.2 ? 106(15) 0.0 87.2 ? 122(16) 0.0 87.1 ? 138(17) 0.0 87.0 ? 128(17) 0.0 87.0 ? 111(15) 0.0 86.9 ? 111(15) 0.0 86.9 ? 119(16) 0.0 86.8 ? 117(16) 0.0 86.7 ? 101(14) 0.0 86.7 ? 111(15) 0.0 86.6 ? 87(13) 0.0 86.6 ? 84(13) 0.0 86.5 ? 114(16) 0.0 86.5 ? 122(16) 0.0 86.4 ? 109(15) 0.0 86.3 ? 125(16) 0.0 86.3 ? 103(15) 0.0 86.2 ? 101(14) 0.0 86.2 ? 109(15) 0.0 86.1 ? 128(17) 0.0 86.0 ? 114(16) 0.0 86.0 ? 125(16) 0.0 85.9 ? 92(14) 0.0 85.9 ? 103(15) 0.0 85.8 ? 119(16) 0.0 85.8 ? 119(16) 0.0 85.7 ? 111(15) 0.0 85.6 ? 109(15) 0.0 85.6 ? 114(16) 0.0 85.5 ? 79(12) 0.0 85.5 ? 103(15) 0.0 85.4 ? 109(15) 0.0 85.4 ? 101(14) 0.0 85.3 ? 98(14) 0.0 85.2 ? 119(16) 0.0 85.2 ? 109(15) 0.0 85.1 ? 130(17) 0.0 85.1 ? 119(16) 0.0 85.0 ? 114(16) 0.0 85.0 ? 111(15) 0.0 84.9 ? 106(15) 0.0 84.8 ? 87(13) 0.0 84.8 ? 117(16) 0.0 84.7 ? 87(13) 0.0 84.7 ? 95(14) 0.0 84.6 ? 119(16) 0.0 84.6 ? 98(14) 0.0 84.5 ? 87(13) 0.0 84.5 ? 101(14) 0.0 84.4 ? 95(14) 0.0 84.3 ? 122(16) 0.0 84.3 ? 76(12) 0.0 84.2 ? 84(13) 0.0 84.2 ? 82(12) 0.0 84.1 ? 103(15) 0.0 84.1 ? 79(12) 0.0 84.0 ? 95(14) 0.0 84.0 ? 84(13) 0.0 83.9 ? 96(10) 0.0 83.8 ? 101(10) 0.01000 83.8 83.8 95(10) 0.01000 83.7 83.7 99(10) 0.01000 83.7 83.7 97(10) 0.01000 83.6 83.6 81(9) 0.01235 83.6 83.6 85(9) 0.01235 83.5 83.5 85(9) 0.01235 83.5 83.5 93(9) 0.01235 83.4 83.4 80(8) 0.01563 83.3 83.3 120(11) 0.00826 83.3 83.3 80(8) 0.01563 83.2 83.2 96(10) 0.01000 83.2 83.2 93(9) 0.01235 83.1 83.1 102(10) 0.01000 83.1 83.1 93(9) 0.01235 83.0 83.0 102(10) 0.01000 83.0 83.0 110(10) 0.01000 82.9 82.9 86(9) 0.01235 82.9 82.9 83(9) 0.01235 82.8 82.8 100(10) 0.01000 82.8 82.8 102(10) 0.01000 82.7 82.7 78(8) 0.01563 82.6 82.6 68(7) 0.02041 82.6 82.6 85(9) 0.01235 82.5 82.5 77(8) 0.01563 82.5 82.5 90(9) 0.01235 82.4 82.4 104(10) 0.01000 82.4 82.4 101(10) 0.01000 82.3 82.3 105(10) 0.01000 82.3 82.3 94(9) 0.01235 82.2 82.2 96(10) 0.01000 82.2 82.2 84(9) 0.01235 82.1 82.1 85(9) 0.01235 82.1 82.1 85(9) 0.01235 82.0 82.0 90(9) 0.01235 82.0 82.0 100(10) 0.01000 81.9 81.9 82(9) 0.01235 81.9 81.9 81(9) 0.01235 81.8 81.8 101(10) 0.01000 81.7 81.7 89(9) 0.01235 81.7 81.7 83(9) 0.01235 81.6 81.6 107(10) 0.01000 81.6 81.6 89(9) 0.01235 81.5 81.5 113(11) 0.00826 81.5 81.5 97(10) 0.01000 81.4 81.4 97(10) 0.01000 81.4 81.4 106(10) 0.01000 81.3 81.3 97(10) 0.01000 81.3 81.3 89(9) 0.01235 81.2 81.2 96(10) 0.01000 81.2 81.2 83(9) 0.01235 81.1 81.1 76(8) 0.01563 81.1 81.1 94(9) 0.01235 81.0 81.0 90(9) 0.01235 81.0 81.0 92(9) 0.01235 80.9 80.9 86(9) 0.01235 80.9 80.9 67(7) 0.02041 80.8 80.8 76(8) 0.01563 80.8 80.8 76(8) 0.01563 80.7 80.7 97(10) 0.01000 80.7 80.7 91(9) 0.01235 80.6 80.6 92(9) 0.01235 80.6 80.6 87(9) 0.01235 80.5 80.5 99(10) 0.01000 80.5 80.5 94(9) 0.01235 80.4 80.4 84(12) 0.00694 80.4 80.4 84(12) 0.00694 80.3 80.3 93(13) 0.00592 80.3 80.3 100(14) 0.00510 80.2 80.2 99(14) 0.00510 80.2 80.2 87(12) 0.00694 80.1 80.1 87(12) 0.00694 80.1 80.1 81(12) 0.00694 80.0 80.0 92(13) 0.00592 80.0 80.0 75(11) 0.00826 79.9 79.9 85(12) 0.00694 79.9 79.9 77(11) 0.00826 79.8 79.8 70(11) 0.00826 79.8 79.8 84(12) 0.00694 79.7 79.7 93(13) 0.00592 79.7 79.7 91(13) 0.00592 79.6 79.6 95(13) 0.00592 79.6 79.6 85(12) 0.00694 79.5 79.5 80(12) 0.00694 79.5 79.5 82(12) 0.00694 79.4 79.4 82(12) 0.00694 79.4 79.4 86(12) 0.00694 79.3 79.3 98(13) 0.00592 79.3 79.3 84(12) 0.00694 79.2 79.2 92(13) 0.00592 79.2 79.2 91(13) 0.00592 79.1 79.1 96(13) 0.00592 79.1 79.1 119(15) 0.00444 79.0 79.0 93(13) 0.00592 79.0 79.0 69(10) 0.01000 78.9 78.9 81(12) 0.00694 78.9 78.9 102(14) 0.00510 78.8 78.8 90(13) 0.00592 78.8 78.8 77(11) 0.00826 78.7 78.7 77(9) 0.01235 78.7 78.7 66(8) 0.01563 78.6 78.6 76(9) 0.01235 78.6 78.6 76(9) 0.01235 78.5 78.5 84(9) 0.01235 78.5 78.5 77(9) 0.01235 78.4 78.4 75(8) 0.01563 78.4 78.4 88(10) 0.01000 78.3 78.3 86(9) 0.01235 78.3 78.3 87(9) 0.01235 78.2 78.2 72(8) 0.01563 78.2 78.2 72(8) 0.01563 78.1 78.1 85(9) 0.01235 78.1 78.1 76(9) 0.01235 78.1 78.1 81(9) 0.01235 78.0 78.0 88(9) 0.01235 78.0 78.0 84(9) 0.01235 77.9 77.9 72(8) 0.01563 77.9 77.9 83(9) 0.01235 77.8 77.8 82(9) 0.01235 77.8 77.8 78(9) 0.01235 77.7 77.7 80(9) 0.01235 77.7 77.7 79(9) 0.01235 77.6 77.6 89(10) 0.01000 77.6 77.6 81(9) 0.01235 77.5 77.5 78(9) 0.01235 77.5 77.5 82(9) 0.01235 77.4 77.4 84(9) 0.01235 77.4 77.4 90(10) 0.01000 77.3 77.3 94(10) 0.01000 77.3 77.3 88(9) 0.01235 77.3 77.3 100(10) 0.01000 77.2 77.2 85(9) 0.01235 77.2 77.2 85(9) 0.01235 77.1 77.2 89(10) 0.01000 77.1 77.1 84(9) 0.01235 77.0 77.2 84(9) 0.01235 77.0 77.3 84(9) 0.01235 76.9 77.6 86(9) 0.01235 76.9 78.3 87(9) 0.01235 76.8 79.3 76(9) 0.01235 76.8 80.5 80(9) 0.01235 76.7 81.4 86(9) 0.01235 76.7 81.5 87(9) 0.01235 76.7 82.5 84(9) 0.01235 76.6 81.6 92(10) 0.01000 76.6 81.0 101(10) 0.01000 76.5 81.2 103(11) 0.00826 76.5 83.5 121(12) 0.00694 76.4 90.9 154(13) 0.00592 76.4 109.4 176(14) 0.00510 76.3 147.4 232(17) 0.003460 76.3 209.4 253(17) 0.003460 76.3 287.0 339(21) 0.002268 76.2 354.1 334(20) 0.002500 76.2 377.5 324(20) 0.002500 76.1 342.9 249(17) 0.003460 76.1 270.7 172(14) 0.00510 76.0 194.6 121(12) 0.00694 76.0 137.3 101(10) 0.01000 75.9 103.8 85(9) 0.01235 75.9 88.0 78(9) 0.01235 75.8 81.7 74(8) 0.01563 75.8 79.3 61(7) 0.02041 75.8 78.4 84(9) 0.01235 75.7 77.8 80(9) 0.01235 75.7 75.7 84(14) 0.00510 75.6 75.6 63(8) 0.01563 75.6 75.6 73(9) 0.01235 75.5 75.5 81(10) 0.01000 75.5 75.5 67(9) 0.01235 75.5 75.5 64(9) 0.01235 75.4 75.4 63(8) 0.01563 75.4 75.4 68(9) 0.01235 75.3 75.3 74(9) 0.01235 75.3 75.3 83(10) 0.01000 75.2 75.2 81(10) 0.01000 75.2 75.2 67(9) 0.01235 75.1 75.1 76(9) 0.01235 75.1 75.1 77(9) 0.01235 75.1 75.1 73(9) 0.01235 75.0 75.0 64(8) 0.01563 75.0 75.0 67(9) 0.01235 74.9 74.9 73(9) 0.01235 74.9 74.9 67(9) 0.01235 74.8 74.8 66(9) 0.01235 74.8 74.8 71(9) 0.01235 74.8 74.8 49(7) 0.02041 74.7 74.7 75(9) 0.01235 74.7 74.7 64(9) 0.01235 74.6 74.6 83(10) 0.01000 74.6 74.6 71(9) 0.01235 74.5 74.5 73(9) 0.01235 74.5 74.5 80(10) 0.01000 74.5 74.5 79(10) 0.01000 74.4 74.4 84(10) 0.01000 74.4 74.4 80(10) 0.01000 74.3 74.3 67(9) 0.01235 74.3 74.3 85(10) 0.01000 74.3 74.3 63(8) 0.01563 74.2 74.2 56(8) 0.01563 74.2 74.2 75(9) 0.01235 74.1 74.1 71(9) 0.01235 74.1 74.1 75(9) 0.01235 74.0 74.0 78(10) 0.01000 74.0 74.0 70(9) 0.01235 74.0 74.0 82(10) 0.01000 73.9 73.9 75(9) 0.01235 73.9 73.9 96(11) 0.00826 73.8 73.8 74(9) 0.01235 73.8 73.8 69(9) 0.01235 73.8 73.8 83(10) 0.01000 73.7 73.7 83(10) 0.01000 73.7 73.7 75(9) 0.01235 73.6 73.6 69(9) 0.01235 73.6 73.6 76(9) 0.01235 73.5 73.5 74(9) 0.01235 73.5 73.5 67(9) 0.01235 73.5 73.5 73(9) 0.01235 73.4 73.4 78(10) 0.01000 73.4 73.4 70(9) 0.01235 73.3 73.3 69(9) 0.01235 73.3 73.3 83(10) 0.01000 73.3 73.3 64(9) 0.01235 73.2 73.2 59(8) 0.01563 73.2 73.2 70(9) 0.01235 73.1 73.1 75(9) 0.01235 73.1 73.1 60(8) 0.01563 73.1 73.1 71(9) 0.01235 73.0 73.0 67(9) 0.01235 73.0 73.0 72(9) 0.01235 72.9 72.9 66(9) 0.01235 72.9 72.9 80(10) 0.01000 72.9 72.9 75(9) 0.01235 72.8 72.8 68(9) 0.01235 72.8 72.8 68(9) 0.01235 72.7 72.7 79(10) 0.01000 72.7 72.7 69(9) 0.01235 72.7 72.7 65(9) 0.01235 72.6 72.6 68(9) 0.01235 72.6 72.6 69(9) 0.01235 72.5 72.5 68(9) 0.01235 72.5 72.5 81(10) 0.01000 72.5 72.5 66(9) 0.01235 72.4 72.4 87(10) 0.01000 72.4 72.4 88(10) 0.01000 72.3 72.3 89(10) 0.01000 72.3 72.3 77(9) 0.01235 72.3 72.3 83(10) 0.01000 72.2 72.2 68(9) 0.01235 72.2 72.2 77(9) 0.01235 72.1 72.1 80(10) 0.01000 72.1 72.1 82(10) 0.01000 72.1 72.1 81(10) 0.01000 72.0 72.0 82(10) 0.01000 72.0 72.0 56(8) 0.01563 72.0 72.0 70(9) 0.01235 71.9 71.9 59(8) 0.01563 71.9 71.9 69(9) 0.01235 71.8 71.8 80(10) 0.01000 71.8 71.8 66(9) 0.01235 71.8 71.8 85(10) 0.01000 71.7 71.7 73(9) 0.01235 71.7 71.7 77(9) 0.01235 71.6 71.6 72(9) 0.01235 71.6 71.6 64(9) 0.01235 71.6 71.6 54(7) 0.02041 71.5 71.5 63(8) 0.01563 71.5 71.5 72(9) 0.01235 71.5 71.5 78(9) 0.01235 71.4 71.4 68(9) 0.01235 71.4 71.4 71(9) 0.01235 71.3 71.3 84(10) 0.01000 71.3 71.3 70(9) 0.01235 71.3 71.3 78(9) 0.01235 71.2 71.2 83(9) 0.01235 71.2 71.2 74(9) 0.01235 71.2 71.2 72(9) 0.01235 71.1 71.1 75(9) 0.01235 71.1 71.1 70(9) 0.01235 71.0 71.1 65(8) 0.01563 71.0 71.0 74(9) 0.01235 71.0 71.0 60(8) 0.01563 70.9 70.9 61(8) 0.01563 70.9 70.9 80(9) 0.01235 70.9 70.9 64(8) 0.01563 70.8 70.8 72(9) 0.01235 70.8 70.8 64(8) 0.01563 70.8 70.8 66(8) 0.01563 70.7 70.7 72(9) 0.01235 70.7 70.7 78(9) 0.01235 70.6 77.5 99(10) 0.01000 70.6 80.7 103(11) 0.00826 70.6 89.3 124(12) 0.00694 70.5 112.9 191(15) 0.00444 70.5 169.6 307(19) 0.002770 70.5 279.8 448(23) 0.001890 70.4 446.3 548(25) 0.001600 70.4 629.6 703(29) 0.001189 70.4 749.4 711(29) 0.001189 70.3 733.5 614(27) 0.001372 70.3 592.4 437(22) 0.002066 70.2 406.9 267(17) 0.003460 70.2 250.8 143(13) 0.00592 70.2 153.2 98(10) 0.01000 70.1 105.4 64(8) 0.01563 70.1 86.2 67(8) 0.01563 70.1 70.1 75(9) 0.01235 70.0 70.0 80(9) 0.01235 70.0 70.0 73(9) 0.01235 70.0 70.0 62(8) 0.01563 69.9 69.9 61(8) 0.01563 69.9 69.9 63(8) 0.01563 69.9 69.9 69(9) 0.01235 69.8 69.8 70(9) 0.01235 69.8 69.8 78(9) 0.01235 69.7 69.7 74(9) 0.01235 69.7 69.7 67(8) 0.01563 69.7 69.7 70(9) 0.01235 69.6 69.6 77(9) 0.01235 69.6 69.6 68(8) 0.01563 69.6 69.6 59(8) 0.01563 69.5 69.5 65(8) 0.01563 69.5 69.5 61(8) 0.01563 69.5 69.5 65(8) 0.01563 69.4 69.4 73(9) 0.01235 69.4 69.4 72(9) 0.01235 69.4 69.4 68(9) 0.01235 69.3 69.3 56(8) 0.01563 69.3 69.3 66(8) 0.01563 69.3 69.3 79(9) 0.01235 69.2 69.2 69(9) 0.01235 69.2 69.2 69(9) 0.01235 69.2 69.2 56(8) 0.01563 69.1 69.1 62(8) 0.01563 69.1 69.1 70(9) 0.01235 69.1 69.1 75(9) 0.01235 69.0 69.0 65(8) 0.01563 69.0 69.0 59(8) 0.01563 69.0 69.0 71(9) 0.01235 68.9 68.9 77(9) 0.01235 68.9 68.9 65(8) 0.01563 68.9 68.9 68(9) 0.01235 68.8 68.8 76(9) 0.01235 68.8 68.8 69(9) 0.01235 68.8 68.8 62(8) 0.01563 68.7 68.7 60(8) 0.01563 68.7 68.7 70(9) 0.01235 68.7 68.7 62(8) 0.01563 68.6 68.6 68(9) 0.01235 68.6 68.6 75(9) 0.01235 68.6 68.6 75(9) 0.01235 68.5 68.5 78(9) 0.01235 68.5 68.5 80(9) 0.01235 68.5 68.5 71(9) 0.01235 68.4 68.4 67(8) 0.01563 68.4 68.4 71(9) 0.01235 68.4 68.4 65(8) 0.01563 68.3 68.3 69(9) 0.01235 68.3 68.3 57(8) 0.01563 68.3 68.3 62(8) 0.01563 68.2 68.2 70(9) 0.01235 68.2 68.2 60(8) 0.01563 68.2 68.2 63(8) 0.01563 68.1 68.1 58(8) 0.01563 68.1 68.1 62(8) 0.01563 68.1 68.1 66(8) 0.01563 68.0 68.0 69(9) 0.01235 68.0 68.0 65(8) 0.01563 68.0 68.0 65(8) 0.01563 67.9 67.9 70(9) 0.01235 67.9 67.9 64(8) 0.01563 67.9 67.9 67(8) 0.01563 67.8 67.8 72(9) 0.01235 67.8 67.8 81(9) 0.01235 67.8 67.8 80(9) 0.01235 67.7 67.7 79(9) 0.01235 67.7 67.7 85(10) 0.01000 67.7 67.7 84(10) 0.01000 67.7 67.7 75(9) 0.01235 67.6 67.6 73(9) 0.01235 67.6 67.6 60(8) 0.01563 67.6 67.6 57(8) 0.01563 67.5 67.5 64(8) 0.01563 67.5 67.5 61(8) 0.01563 67.5 67.5 66(8) 0.01563 67.4 67.4 56(8) 0.01563 67.4 67.4 59(8) 0.01563 67.4 67.4 70(9) 0.01235 67.3 67.3 67(8) 0.01563 67.3 67.3 57(8) 0.01563 67.3 67.3 62(8) 0.01563 67.3 67.3 66(8) 0.01563 67.2 67.2 63(8) 0.01563 67.2 67.2 70(9) 0.01235 67.2 67.2 69(9) 0.01235 67.1 67.1 62(8) 0.01563 67.1 67.1 61(8) 0.01563 67.1 67.1 67(8) 0.01563 67.0 67.0 65(8) 0.01563 67.0 67.0 60(8) 0.01563 67.0 67.0 73(9) 0.01235 66.9 66.9 66(8) 0.01563 66.9 66.9 54(8) 0.01563 66.9 66.9 56(8) 0.01563 66.9 66.9 64(8) 0.01563 66.8 66.8 67(8) 0.01563 66.8 66.8 63(8) 0.01563 66.8 66.8 63(8) 0.01563 66.7 66.7 55(8) 0.01563 66.7 66.7 67(8) 0.01563 66.7 66.7 62(8) 0.01563 66.6 66.6 66(8) 0.01563 66.6 66.6 71(9) 0.01235 66.6 66.6 82(9) 0.01235 66.6 66.6 73(9) 0.01235 66.5 66.5 83(9) 0.01235 66.5 66.5 72(9) 0.01235 66.5 66.5 70(9) 0.01235 66.4 66.4 66(8) 0.01563 66.4 66.4 70(9) 0.01235 66.4 66.4 62(8) 0.01563 66.4 66.4 54(7) 0.02041 66.3 66.3 59(8) 0.01563 66.3 66.3 64(8) 0.01563 66.3 66.3 58(8) 0.01563 66.2 66.2 63(8) 0.01563 66.2 66.2 61(8) 0.01563 66.2 66.2 63(8) 0.01563 66.2 66.2 61(8) 0.01563 66.1 66.1 74(9) 0.01235 66.1 66.1 62(8) 0.01563 66.1 66.1 61(8) 0.01563 66.0 66.0 71(9) 0.01235 66.0 66.0 67(8) 0.01563 66.0 66.0 64(8) 0.01563 66.0 66.0 60(8) 0.01563 65.9 65.9 59(8) 0.01563 65.9 65.9 51(7) 0.02041 65.9 65.9 61(8) 0.01563 65.8 65.8 55(8) 0.01563 65.8 67.1 65(8) 0.01563 65.8 67.4 66(8) 0.01563 65.8 67.7 72(9) 0.01235 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0.01563 64.4 129.0 120(8) 0.01563 64.4 131.2 126(8) 0.01563 64.4 132.1 127(8) 0.01563 64.4 131.6 129(8) 0.01563 64.4 130.2 108(7) 0.02041 64.4 128.1 125(8) 0.01563 64.4 125.7 142(9) 0.01235 64.4 123.6 126(8) 0.01563 64.4 122.0 135(8) 0.01563 64.4 121.2 114(8) 0.01563 64.4 121.4 132(8) 0.01563 64.5 122.3 124(8) 0.01563 64.5 123.9 114(8) 0.01563 64.5 125.9 125(8) 0.01563 64.5 127.8 127(8) 0.01563 64.5 129.3 128(8) 0.01563 64.5 129.9 130(8) 0.01563 64.5 129.5 108(7) 0.02041 64.5 127.8 117(8) 0.01563 64.5 124.8 131(8) 0.01563 64.5 120.6 110(8) 0.01563 64.5 115.5 119(8) 0.01563 64.5 109.8 102(7) 0.02041 64.5 103.8 99(7) 0.02041 64.5 97.5 94(7) 0.02041 64.5 91.8 87(7) 0.02041 64.5 86.6 83(7) 0.02041 64.5 82.0 61(6) 0.02778 64.5 78.2 77(6) 0.02778 64.5 75.3 69(6) 0.02778 64.5 73.1 79(6) 0.02778 64.5 71.6 80(6) 0.02778 64.5 70.9 75(6) 0.02778 64.5 70.8 74(6) 0.02778 64.5 71.3 77(6) 0.02778 64.6 72.3 75(6) 0.02778 64.6 73.7 77(6) 0.02778 64.6 75.4 69(6) 0.02778 64.6 77.4 75(6) 0.02778 64.6 79.4 84(7) 0.02041 64.6 81.6 81(6) 0.02778 64.6 83.6 92(7) 0.02041 64.6 85.3 79(6) 0.02778 64.6 86.6 83(7) 0.02041 64.6 87.5 88(7) 0.02041 64.6 87.8 82(7) 0.02041 64.6 87.7 75(6) 0.02778 64.6 87.0 83(7) 0.02041 64.6 85.9 85(7) 0.02041 64.6 84.4 82(7) 0.02041 64.6 82.7 92(7) 0.02041 64.6 80.9 86(7) 0.02041 64.6 79.2 75(6) 0.02778 64.6 77.6 83(7) 0.02041 64.6 76.2 79(6) 0.02778 64.6 75.3 75(6) 0.02778 64.6 74.7 72(6) 0.02778 64.6 74.6 67(6) 0.02778 64.6 75.1 86(7) 0.02041 64.6 75.8 81(7) 0.02041 64.6 76.8 85(7) 0.02041 64.6 78.1 86(7) 0.02041 64.7 79.6 81(6) 0.02778 64.7 81.1 74(6) 0.02778 64.7 82.5 86(7) 0.02041 64.7 83.9 85(7) 0.02041 64.7 84.9 96(7) 0.02041 64.7 85.7 83(7) 0.02041 64.7 86.1 93(7) 0.02041 64.7 86.2 71(6) 0.02778 64.7 85.9 84(7) 0.02041 64.7 85.5 86(7) 0.02041 64.7 84.8 79(6) 0.02778 64.7 84.2 95(7) 0.02041 64.7 83.6 90(7) 0.02041 64.7 83.1 79(6) 0.02778 64.7 82.9 86(7) 0.02041 64.7 83.0 84(7) 0.02041 64.7 83.3 82(6) 0.02778 64.7 83.9 84(7) 0.02041 64.7 84.7 91(7) 0.02041 64.7 85.7 83(7) 0.02041 64.7 86.7 88(7) 0.02041 64.7 87.6 89(7) 0.02041 64.7 88.4 86(7) 0.02041 64.7 88.9 81(6) 0.02778 64.7 89.0 96(7) 0.02041 64.7 88.7 85(7) 0.02041 64.7 87.9 82(6) 0.02778 64.7 86.8 86(7) 0.02041 64.7 85.3 90(7) 0.02041 64.7 83.6 84(7) 0.02041 64.7 81.7 87(7) 0.02041 64.7 79.7 80(6) 0.02778 64.8 77.6 80(6) 0.02778 64.8 75.7 76(6) 0.02778 64.8 73.8 71(6) 0.02778 64.8 72.1 69(6) 0.02778 64.8 70.7 68(6) 0.02778 64.8 69.5 74(6) 0.02778 64.8 68.4 64(6) 0.02778 64.8 67.6 69(6) 0.02778 64.8 66.9 67(6) 0.02778 64.8 66.6 63(6) 0.02778 64.8 66.3 73(6) 0.02778 64.8 66.0 82(6) 0.02778 64.8 65.9 70(6) 0.02778 64.8 65.8 66(6) 0.02778 64.8 65.8 57(5) 0.0400 64.8 65.9 59(6) 0.02778 64.8 66.1 70(6) 0.02778 64.8 66.5 64(6) 0.02778 64.8 66.9 70(6) 0.02778 64.8 67.6 74(6) 0.02778 64.8 68.3 62(6) 0.02778 64.8 69.4 87(7) 0.02041 64.8 70.8 76(6) 0.02778 64.8 72.5 84(7) 0.02041 64.8 74.5 77(6) 0.02778 64.8 76.9 74(6) 0.02778 64.8 79.6 75(6) 0.02778 64.8 82.7 84(7) 0.02041 64.8 86.0 101(7) 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88(10) 0.01000 64.9 68.4 71(6) 0.02778 64.9 68.7 68(6) 0.02778 64.9 69.0 80(6) 0.02778 64.9 69.3 74(6) 0.02778 64.9 69.6 73(6) 0.02778 64.9 69.8 74(6) 0.02778 64.9 70.0 84(7) 0.02041 64.9 70.1 69(6) 0.02778 64.9 70.2 75(6) 0.02778 64.9 70.3 75(6) 0.02778 64.9 70.3 72(6) 0.02778 64.9 70.3 69(6) 0.02778 64.9 70.3 69(6) 0.02778 64.9 70.2 77(6) 0.02778 64.9 70.1 68(6) 0.02778 64.9 69.9 77(6) 0.02778 64.9 69.8 70(6) 0.02778 64.9 69.6 66(6) 0.02778 64.9 69.4 74(6) 0.02778 64.9 69.2 79(6) 0.02778 64.9 69.0 74(6) 0.02778 64.9 68.7 72(6) 0.02778 64.9 68.5 69(6) 0.02778 64.9 68.3 64(6) 0.02778 64.9 68.1 73(6) 0.02778 64.9 67.9 73(6) 0.02778 64.9 67.7 64(6) 0.02778 64.9 67.6 60(6) 0.02778 64.9 67.4 61(6) 0.02778 64.9 67.3 63(6) 0.02778 64.9 67.1 67(6) 0.02778 64.9 67.0 68(6) 0.02778 64.9 66.8 70(6) 0.02778 64.9 66.7 70(6) 0.02778 64.9 66.5 69(6) 0.02778 64.9 66.4 68(6) 0.02778 64.9 66.2 71(6) 0.02778 64.9 66.1 73(6) 0.02778 64.9 65.9 66(6) 0.02778 64.9 65.8 68(6) 0.02778 64.9 65.7 65(6) 0.02778 64.9 65.6 66(6) 0.02778 64.9 65.5 69(6) 0.02778 64.9 65.4 63(6) 0.02778 64.9 65.3 66(6) 0.02778 64.9 65.2 69(6) 0.02778 64.9 65.1 73(6) 0.02778 64.9 65.1 67(6) 0.02778 64.9 65.1 69(6) 0.02778 64.9 65.0 68(6) 0.02778 64.9 65.0 71(6) 0.02778 64.9 65.0 62(6) 0.02778 64.9 65.0 66(6) 0.02778 64.9 64.9 76(6) 0.02778 64.9 64.9 73(6) 0.02778 64.9 64.9 66(6) 0.02778 64.9 64.9 67(6) 0.02778 64.9 64.9 71(6) 0.02778 64.9 64.9 76(6) 0.02778 64.9 64.9 78(6) 0.02778 64.9 64.9 72(6) 0.02778 64.9 64.9 77(6) 0.02778 64.9 64.9 76(6) 0.02778 64.9 64.9 80(6) 0.02778 64.9 64.9 77(6) 0.02778 64.9 64.9 68(6) 0.02778 64.9 64.9 80(6) 0.02778 64.9 64.9 83(7) 0.02041 64.9 64.9 89(7) 0.02041 64.9 64.9 82(7) 0.02041 64.9 65.0 80(6) 0.02778 64.9 65.1 74(6) 0.02778 64.9 65.2 79(6) 0.02778 64.9 65.4 _pd_meas_number_of_points 2640 _pd_proc_number_of_points 2640 loop_ _pd_refln_index_h _pd_refln_index_k _pd_refln_index_l _pd_refln_phase_id _refln_observed_status _refln_F_squared_calc _refln_F_squared_meas 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8 2 o 0.000 0.000 0.00 0.00 5 3 1 2 o 5.360 5.960 0.00 0.02 1 4 8 2 o 0.023 0.023 0.00 0.00 3 5 1 2 o 2.762 2.152 0.00 0.01 4 4 3 2 o 0.000 0.000 0.00 0.00 5 0 6 2 o 0.003 0.002 0.00 0.00 1 1 11 2 o 1.744 1.448 0.00 0.01 4 3 6 2 o 0.000 0.000 0.00 0.00 3 4 6 2 o 0.002 0.002 0.00 0.00 3 2 9 2 o 0.000 0.000 0.00 0.00 1 1 5 1 o 1.678 1.695 0.00 0.33 2 3 9 2 o 0.000 0.000 0.00 0.00 0 5 6 2 o 0.000 0.000 0.00 0.00 2 2 10 2 o 0.000 0.000 0.00 0.00 5 3 2 2 o 0.000 0.000 0.00 0.00 3 5 2 2 o 0.000 0.000 0.00 0.00 3 3 8 2 o 0.000 0.000 0.00 0.00 5 1 6 2 o 0.000 0.000 0.00 0.00 5 2 5 2 o 0.000 0.000 0.00 0.00 3 0 0 1 o 0.702 1.035 180.00 0.03 6 0 0 2 o 0.000 0.000 0.00 0.00 1 5 6 2 o 0.000 0.000 0.00 0.00 2 5 5 2 o 0.000 0.000 0.00 0.00 3 0 10 2 o 0.001 0.002 0.00 0.00 0 3 10 2 o 0.000 0.000 0.00 0.00 6 0 1 2 o 0.000 0.000 0.00 0.00 0 3 0 1 o 1.057 1.170 180.00 0.05 2 2 2 1 o 1.973 2.121 180.00 0.39 4 4 4 2 o 0.000 0.000 0.00 0.00 5 3 3 2 o 3.259 3.694 0.00 0.01 0 6 1 2 o 0.000 0.000 0.00 0.00 3 5 3 2 o 0.663 1.516 0.00 0.00 2 0 11 2 o 0.000 0.000 0.00 0.00 0 2 11 2 o 0.000 0.000 0.00 0.00 6 1 0 2 o 0.000 0.000 0.00 0.00 3 1 10 2 o 0.000 0.000 0.00 0.00 6 0 2 2 o 0.000 0.000 0.00 0.00 3 0 1 1 o 0.295 0.270 180.00 0.03 1 3 10 2 o 0.000 0.000 0.00 0.00 6 1 1 2 o 0.000 0.000 0.00 0.00 4 2 8 2 o 0.000 0.000 0.00 0.00 2 1 4 1 o 0.852 0.847 180.00 0.17 1 6 0 2 o 0.044 0.044 0.00 0.00 0 3 1 1 o 0.293 0.310 180.00 0.03 0 6 2 2 o 0.000 0.000 0.00 0.00 1 2 4 1 o 0.758 0.811 180.00 0.15 2 4 8 2 o 0.000 0.000 0.00 0.00 1 6 1 2 o 0.000 0.000 0.00 0.00 2 1 11 2 o 0.000 0.000 0.00 0.00 1 2 11 2 o 0.000 0.000 0.00 0.00 4 0 9 2 o 0.000 0.000 0.00 0.00 2 2 0 4 o 5.795 5.793 0.00 0.38 0 4 9 2 o 0.000 0.000 0.00 0.00 6 1 2 2 o 0.000 0.000 0.00 0.00 5 0 7 2 o 0.000 0.000 0.00 0.00 4 3 7 2 o 0.000 0.000 0.00 0.00 5 3 4 2 o 0.000 0.000 0.00 0.00 3 4 7 2 o 0.000 0.000 0.00 0.00 6 0 3 2 o 0.000 0.000 0.00 0.00 1 6 2 2 o 0.000 0.000 0.00 0.00 0 5 7 2 o 0.000 0.000 0.00 0.00 3 5 4 2 o 0.000 0.000 0.00 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2 0 12 2 o 0.000 0.000 0.00 0.00 0 1 6 1 o 3.205 3.228 0.00 0.32 0 2 12 2 o 0.000 0.000 0.00 0.00 4 0 10 2 o 0.000 0.000 0.00 0.00 2 0 5 1 o 4.173 4.239 180.00 0.42 0 6 5 2 o 0.000 0.000 0.00 0.00 0 2 5 1 o 3.865 4.277 180.00 0.39 0 4 10 2 o 0.000 0.000 0.00 0.00 5 1 8 2 o 0.000 0.000 0.00 0.00 1 5 8 2 o 0.000 0.000 0.00 0.00 5 4 3 2 o 0.000 0.000 0.00 0.00 4 5 3 2 o 0.000 0.000 0.00 0.00 6 1 5 2 o 0.000 0.000 0.00 0.00 5 3 6 2 o 0.000 0.000 0.00 0.00 2 1 12 2 o 0.000 0.000 0.00 0.00 1 2 12 2 o 0.000 0.003 0.00 0.00 3 5 6 2 o 0.000 0.000 0.00 0.00 4 1 10 2 o 0.000 0.000 0.00 0.00 1 6 5 2 o 0.000 0.000 0.00 0.00 1 4 10 2 o 0.000 0.002 0.00 0.00 6 2 4 2 o 0.000 0.000 0.00 0.00 3 1 2 1 o 1.393 1.452 0.00 0.29 1 3 2 1 o 1.397 1.426 0.00 0.29 2 6 4 2 o 0.000 0.000 0.00 0.00 6 3 0 2 o 0.000 0.000 0.00 0.00 3 3 10 2 o 0.000 0.000 0.00 0.00 2 2 2 3 o 0.975 0.975 0.00 0.11 6 3 1 2 o 0.000 0.000 0.00 0.00 3 6 0 2 o 0.029 0.027 0.00 0.00 4 4 7 2 o 0.000 0.000 0.00 0.00 5 4 4 2 o 0.026 0.024 0.00 0.00 4 5 4 2 o 0.000 0.000 0.00 0.00 3 0 3 1 o 1.094 1.031 180.00 0.11 3 6 1 2 o 0.000 0.000 0.00 0.00 0 0 13 2 o 0.000 0.000 0.00 0.00 6 0 6 2 o 0.000 0.000 0.00 0.00 3 2 11 2 o 0.000 0.000 0.00 0.00 2 3 11 2 o 0.000 0.000 0.00 0.00 0 3 3 1 o 1.289 1.201 180.00 0.14 0 6 6 2 o 0.000 0.000 0.00 0.00 6 3 2 2 o 0.000 0.000 0.00 0.00 5 2 8 2 o 0.023 0.014 0.00 0.00 3 6 2 2 o 0.000 0.000 0.00 0.00 2 5 8 2 o 0.000 0.000 0.00 0.00 1 0 13 2 o 0.000 0.000 0.00 0.00 0 1 13 2 o 0.000 0.000 0.00 0.00 6 1 6 2 o 0.000 0.000 0.00 0.00 6 2 5 2 o 0.000 0.000 0.00 0.00 1 1 6 1 o 1.263 1.124 180.00 0.27 2 2 12 2 o 0.000 0.000 0.00 0.00 5 0 9 2 o 0.000 0.000 0.00 0.00 4 3 9 2 o 0.000 0.000 0.00 0.00 3 4 9 2 o 0.000 0.000 0.00 0.00 2 1 5 1 o 0.011 0.010 0.00 0.00 4 2 10 2 o 0.000 0.000 0.00 0.00 1 6 6 2 o 0.001 0.001 0.00 0.00 2 6 5 2 o 0.000 0.000 0.00 0.00 0 5 9 2 o 0.000 0.000 0.00 0.00 1 2 5 1 o 0.014 0.012 180.00 0.00 2 4 10 2 o 0.000 0.000 0.00 0.00 5 3 7 2 o 1.748 1.230 0.00 0.01 3 5 7 2 o 1.317 0.706 0.00 0.00 6 3 3 2 o 0.000 0.000 0.00 0.00 1 1 13 2 o 11.471 6.149 0.00 0.04 3 6 3 2 o 0.000 0.000 0.00 0.00 5 1 9 2 o 8.490 5.428 0.00 0.03 5 4 5 2 o 0.000 0.000 0.00 0.00 3 0 12 2 o 0.005 0.003 0.00 0.00 4 5 5 2 o 0.000 0.000 0.00 0.00 0 3 12 2 o 0.000 0.000 0.00 0.00 1 5 9 2 o 8.468 2.596 0.00 0.03 4 0 11 2 o 0.000 0.000 0.00 0.00 0 4 11 2 o 0.000 0.000 0.00 0.00 _reflns_number_observed 505 _reflns_limit_h_min 0 _reflns_limit_h_max 7 _reflns_limit_k_min 0 _reflns_limit_k_max 7 _reflns_limit_l_min 0 _reflns_limit_l_max 13 _reflns_d_resolution_high 1.125 _reflns_d_resolution_low 7.868 #===END