#------------------------------------------------------------------------------ #$Date: 2012-02-04 18:30:22 +0200 (Sat, 04 Feb 2012) $ #$Revision: 32116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/4313204.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_4313204 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 0.0625 _pd_proc_ls_prof_wR_factor 0.0789 _pd_proc_ls_prof_wR_expected 0.0677 _pd_proc_info_datetime "Sep 03 13:29:13 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 3.0587 _pd_proc_2theta_range_max 135.0087 _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 185(20) 0.0 124.2 ? 123(15) 0.0 124.0 ? 142(17) 0.0 123.8 ? 131(16) 0.0 123.5 ? 150(17) 0.0 123.3 ? 190(20) 0.0 123.1 ? 142(17) 0.0 122.9 ? 153(18) 0.0 122.7 ? 153(18) 0.0 122.4 ? 150(17) 0.0 122.2 ? 142(17) 0.0 122.0 ? 131(16) 0.0 121.8 ? 134(16) 0.0 121.6 ? 128(16) 0.0 121.4 ? 123(15) 0.0 121.1 ? 169(19) 0.0 120.9 ? 128(16) 0.0 120.7 ? 150(17) 0.0 120.5 ? 163(19) 0.0 120.3 ? 134(16) 0.0 120.1 ? 107(14) 0.0 119.9 ? 136(16) 0.0 119.7 ? 142(17) 0.0 119.4 ? 139(17) 0.0 119.2 ? 139(17) 0.0 119.0 ? 134(16) 0.0 118.8 ? 123(15) 0.0 118.6 ? 139(17) 0.0 118.4 ? 153(18) 0.0 118.2 ? 147(17) 0.0 118.0 ? 136(16) 0.0 117.8 ? 131(16) 0.0 117.6 ? 126(16) 0.0 117.4 ? 126(16) 0.0 117.2 ? 153(18) 0.0 117.0 ? 117(15) 0.0 116.8 ? 136(16) 0.0 116.6 ? 104(13) 0.0 116.4 ? 147(17) 0.0 116.2 ? 126(16) 0.0 116.0 ? 131(16) 0.0 115.8 ? 144(17) 0.0 115.6 ? 144(17) 0.0 115.4 ? 123(15) 0.0 115.2 ? 120(15) 0.0 115.0 ? 101(13) 0.0 114.8 ? 112(14) 0.0 114.6 ? 107(14) 0.0 114.4 ? 147(17) 0.0 114.2 ? 126(16) 0.0 114.0 ? 117(15) 0.0 113.8 ? 134(16) 0.0 113.7 ? 99(13) 0.0 113.5 ? 93(12) 0.0 113.3 ? 136(16) 0.0 113.1 ? 117(15) 0.0 112.9 ? 126(16) 0.0 112.7 ? 115(15) 0.0 112.5 ? 112(14) 0.0 112.3 ? 117(15) 0.0 112.2 ? 112(14) 0.0 112.0 ? 107(14) 0.0 111.8 ? 104(13) 0.0 111.6 ? 131(16) 0.0 111.4 ? 144(17) 0.0 111.2 ? 104(13) 0.0 111.0 ? 101(13) 0.0 110.9 ? 99(13) 0.0 110.7 ? 112(14) 0.0 110.5 ? 126(16) 0.0 110.3 ? 104(13) 0.0 110.1 ? 93(12) 0.0 110.0 ? 117(15) 0.0 109.8 ? 120(15) 0.0 109.6 ? 90(12) 0.0 109.4 ? 99(13) 0.0 109.2 ? 112(14) 0.0 109.1 ? 80(11) 0.0 108.9 ? 101(13) 0.0 108.7 ? 109(14) 0.0 108.5 ? 109(14) 0.0 108.4 ? 120(15) 0.0 108.2 ? 142(17) 0.0 108.0 ? 93(12) 0.0 107.9 ? 107(14) 0.0 107.7 ? 139(17) 0.0 107.5 ? 104(13) 0.0 107.3 ? 90(12) 0.0 107.2 ? 128(16) 0.0 107.0 ? 101(13) 0.0 106.8 ? 120(15) 0.0 106.7 ? 93(12) 0.0 106.5 ? 85(11) 0.0 106.3 ? 109(14) 0.0 106.2 ? 101(13) 0.0 106.0 ? 93(12) 0.0 105.8 ? 99(13) 0.0 105.7 ? 158(18) 0.0 105.5 ? 117(15) 0.0 105.3 ? 99(13) 0.0 105.2 ? 115(10) 0.0 105.0 ? 94(9) 0.0 104.8 ? 93(9) 0.0 104.7 ? 105(9) 0.0 104.5 ? 105(9) 0.0 104.4 ? 90(8) 0.0 104.2 ? 105(9) 0.0 104.0 ? 104(9) 0.0 103.9 ? 114(10) 0.0 103.7 ? 99(9) 0.0 103.6 ? 96(9) 0.0 103.4 ? 119(10) 0.0 103.2 ? 113(10) 0.0 103.1 ? 119(10) 0.0 102.9 ? 106(9) 0.0 102.8 ? 105(9) 0.0 102.6 ? 118(10) 0.0 102.5 ? 97(9) 0.0 102.3 ? 104(9) 0.0 102.1 ? 103(9) 0.0 102.0 ? 105(9) 0.0 101.8 ? 102(9) 0.01235 101.7 101.6 106(9) 0.01235 101.5 101.5 110(10) 0.01000 101.4 101.3 109(10) 0.01000 101.2 101.2 102(9) 0.01235 101.1 101.0 93(9) 0.01235 100.9 100.9 86(8) 0.01563 100.8 100.7 107(10) 0.01000 100.6 100.6 112(10) 0.01000 100.5 100.4 87(8) 0.01563 100.3 100.3 82(8) 0.01563 100.2 100.1 100(9) 0.01235 100.0 100.0 83(8) 0.01563 99.9 99.8 92(8) 0.01563 99.8 99.7 110(10) 0.01000 99.6 99.5 104(9) 0.01235 99.5 99.4 96(9) 0.01235 99.3 99.2 100(9) 0.01235 99.2 99.1 104(9) 0.01235 99.0 99.0 107(10) 0.01000 98.9 98.8 96(9) 0.01235 98.7 98.7 75(7) 0.02041 98.6 98.5 112(10) 0.01000 98.5 98.4 97(9) 0.01235 98.3 98.3 103(9) 0.01235 98.2 98.1 101(9) 0.01235 98.0 98.0 94(9) 0.01235 97.9 97.8 95(9) 0.01235 97.8 97.7 99(9) 0.01235 97.6 97.6 97(9) 0.01235 97.5 97.4 110(10) 0.01000 97.3 97.3 100(9) 0.01235 97.2 97.1 94(9) 0.01235 97.1 97.0 95(9) 0.01235 96.9 96.9 100(9) 0.01235 96.8 96.7 86(8) 0.01563 96.7 96.6 88(8) 0.01563 96.5 96.5 99(9) 0.01235 96.4 96.3 95(9) 0.01235 96.3 96.2 106(9) 0.01235 96.1 96.1 107(10) 0.01000 96.0 95.9 102(9) 0.01235 95.9 95.8 97(9) 0.01235 95.7 95.7 85(8) 0.01563 95.6 95.5 94(9) 0.01235 95.5 95.4 88(11) 0.00826 95.3 95.3 117(14) 0.00510 95.2 95.2 90(12) 0.00694 95.1 95.0 92(12) 0.00694 94.9 94.9 107(13) 0.00592 94.8 94.8 104(13) 0.00592 94.7 94.6 82(11) 0.00826 94.6 94.5 98(12) 0.00694 94.4 94.4 108(13) 0.00592 94.3 94.3 102(13) 0.00592 94.2 94.1 78(10) 0.01000 94.1 94.0 88(11) 0.00826 93.9 93.9 92(12) 0.00694 93.8 93.8 85(11) 0.00826 93.7 93.6 75(10) 0.01000 93.6 93.5 93(12) 0.00694 93.4 93.4 84(11) 0.00826 93.3 93.3 115(14) 0.00510 93.2 93.1 86(11) 0.00826 93.1 93.0 93(12) 0.00694 92.9 92.9 85(11) 0.00826 92.8 92.8 99(12) 0.00694 92.7 92.7 94(12) 0.00694 92.6 92.5 105(13) 0.00592 92.5 92.4 95(12) 0.00694 92.3 92.3 100(13) 0.00592 92.2 92.2 86(11) 0.00826 92.1 92.1 80(10) 0.01000 92.0 91.9 69(9) 0.01235 91.9 91.8 90(12) 0.00694 91.7 91.7 90(11) 0.00826 91.6 91.6 104(13) 0.00592 91.5 91.5 95(12) 0.00694 91.4 91.4 92(12) 0.00694 91.3 91.2 92(9) 0.01235 91.2 91.1 90(9) 0.01235 91.0 91.0 96(9) 0.01235 90.9 90.9 86(8) 0.01563 90.8 90.8 84(8) 0.01563 90.7 90.7 96(9) 0.01235 90.6 90.5 93(9) 0.01235 90.5 90.4 88(9) 0.01235 90.4 90.3 79(8) 0.01563 90.2 90.4 81(8) 0.01563 90.1 90.3 86(8) 0.01563 90.0 90.2 93(9) 0.01235 89.9 90.1 97(9) 0.01235 89.8 90.0 95(9) 0.01235 89.7 89.9 90(9) 0.01235 89.6 89.8 92(9) 0.01235 89.5 89.7 92(9) 0.01235 89.4 89.6 87(8) 0.01563 89.2 89.5 105(10) 0.01000 89.1 89.5 94(9) 0.01235 89.0 89.4 95(9) 0.01235 88.9 89.3 81(8) 0.01563 88.8 89.2 85(8) 0.01563 88.7 89.1 98(9) 0.01235 88.6 89.0 90(9) 0.01235 88.5 89.0 87(8) 0.01563 88.4 88.9 93(9) 0.01235 88.3 88.8 85(8) 0.01563 88.2 88.8 86(8) 0.01563 88.1 88.7 94(9) 0.01235 88.0 88.7 88(8) 0.01563 87.9 88.6 100(9) 0.01235 87.8 88.6 89(9) 0.01235 87.7 88.6 103(10) 0.01000 87.6 88.6 105(10) 0.01000 87.5 88.6 85(8) 0.01563 87.4 88.6 105(10) 0.01000 87.2 88.6 94(9) 0.01235 87.1 88.7 85(8) 0.01563 87.0 88.8 99(9) 0.01235 86.9 89.0 92(9) 0.01235 86.8 89.2 83(8) 0.01563 86.7 89.5 98(9) 0.01235 86.6 89.9 86(8) 0.01563 86.5 90.6 92(9) 0.01235 86.4 91.9 98(9) 0.01235 86.4 94.4 92(9) 0.01235 86.3 98.9 109(10) 0.01000 86.2 107.1 111(10) 0.01000 86.1 120.9 136(12) 0.00694 86.0 142.3 166(13) 0.00592 85.9 173.4 191(14) 0.00510 85.8 213.8 241(17) 0.003460 85.7 259.2 292(19) 0.002770 85.6 298.4 326(20) 0.002500 85.5 316.3 283(18) 0.003086 85.4 301.3 279(18) 0.003086 85.3 257.1 212(15) 0.00444 85.2 202.6 154(13) 0.00592 85.1 155.4 115(10) 0.01000 85.0 123.1 105(10) 0.01000 84.9 104.8 94(9) 0.01235 84.8 95.8 97(9) 0.01235 84.7 91.8 96(9) 0.01235 84.6 89.8 85(8) 0.01563 84.6 88.6 75(8) 0.01563 84.5 87.9 80(12) 0.00694 84.4 87.2 87(9) 0.01235 84.3 86.7 95(10) 0.01000 84.2 86.3 92(9) 0.01235 84.1 86.0 82(9) 0.01235 84.0 85.6 95(10) 0.01000 83.9 85.4 70(8) 0.01563 83.8 85.1 76(8) 0.01563 83.7 84.9 83(9) 0.01235 83.7 84.7 88(9) 0.01235 83.6 84.5 73(8) 0.01563 83.5 84.4 75(8) 0.01563 83.4 84.2 70(8) 0.01563 83.3 84.0 95(10) 0.01000 83.2 83.9 86(9) 0.01235 83.1 83.8 85(9) 0.01235 83.0 83.6 88(9) 0.01235 83.0 83.5 96(10) 0.01000 82.9 83.4 85(9) 0.01235 82.8 83.3 77(8) 0.01563 82.7 83.2 91(9) 0.01235 82.6 83.0 76(8) 0.01563 82.5 82.9 74(8) 0.01563 82.5 82.8 81(9) 0.01235 82.4 82.7 80(9) 0.01235 82.3 82.6 79(9) 0.01235 82.2 82.5 80(9) 0.01235 82.1 82.4 100(10) 0.01000 82.0 82.0 80(9) 0.01235 82.0 82.0 82(9) 0.01235 81.9 81.9 96(10) 0.01000 81.8 81.8 86(9) 0.01235 81.7 81.7 83(9) 0.01235 81.6 81.6 80(9) 0.01235 81.6 81.6 93(10) 0.01000 81.5 81.5 93(10) 0.01000 81.4 81.4 89(9) 0.01235 81.3 81.3 79(9) 0.01235 81.2 81.2 86(9) 0.01235 81.2 81.2 80(9) 0.01235 81.1 81.1 82(9) 0.01235 81.0 81.0 83(9) 0.01235 80.9 80.9 79(9) 0.01235 80.9 80.9 87(9) 0.01235 80.8 80.8 88(9) 0.01235 80.7 80.7 82(9) 0.01235 80.6 80.6 79(8) 0.01563 80.6 80.5 84(9) 0.01235 80.5 80.5 87(9) 0.01235 80.4 80.4 83(9) 0.01235 80.3 80.3 87(9) 0.01235 80.3 80.2 97(10) 0.01000 80.2 80.2 76(8) 0.01563 80.1 80.1 74(8) 0.01563 80.0 80.0 99(10) 0.01000 80.0 80.0 78(8) 0.01563 79.9 79.9 78(8) 0.01563 79.8 79.8 83(9) 0.01235 79.7 79.7 79(8) 0.01563 79.7 79.7 82(9) 0.01235 79.6 79.6 81(9) 0.01235 79.5 79.5 91(9) 0.01235 79.5 79.4 90(9) 0.01235 79.4 79.4 77(8) 0.01563 79.3 79.3 77(8) 0.01563 79.2 79.2 87(9) 0.01235 79.2 79.2 91(9) 0.01235 79.1 79.1 87(9) 0.01235 79.0 79.0 103(10) 0.01000 79.0 79.0 93(10) 0.01000 78.9 78.9 94(10) 0.01000 78.8 78.8 88(9) 0.01235 78.8 78.8 77(8) 0.01563 78.7 78.7 77(8) 0.01563 78.6 78.6 102(10) 0.01000 78.5 78.6 84(9) 0.01235 78.5 78.5 73(8) 0.01563 78.4 78.4 81(9) 0.01235 78.3 78.4 62(7) 0.02041 78.3 78.3 68(8) 0.01563 78.2 78.2 82(9) 0.01235 78.1 78.2 86(9) 0.01235 78.1 78.1 83(9) 0.01235 78.0 78.0 98(10) 0.01000 78.0 78.0 81(9) 0.01235 77.9 77.9 72(8) 0.01563 77.8 77.9 80(9) 0.01235 77.8 77.8 88(9) 0.01235 77.7 77.7 83(9) 0.01235 77.6 77.7 89(9) 0.01235 77.6 77.6 86(9) 0.01235 77.5 77.6 75(8) 0.01563 77.4 77.5 75(8) 0.01563 77.4 77.4 80(9) 0.01235 77.3 77.4 79(8) 0.01563 77.3 77.3 73(8) 0.01563 77.2 77.3 85(9) 0.01235 77.1 77.2 88(9) 0.01235 77.1 77.2 74(8) 0.01563 77.0 77.2 80(9) 0.01235 76.9 77.2 81(8) 0.01563 76.9 77.2 85(9) 0.01235 76.8 77.3 84(9) 0.01235 76.8 77.7 92(9) 0.01235 76.7 78.3 85(9) 0.01235 76.6 79.4 83(9) 0.01235 76.6 81.0 78(8) 0.01563 76.5 82.8 81(8) 0.01563 76.5 84.3 93(9) 0.01235 76.4 84.7 86(9) 0.01235 76.4 83.7 81(8) 0.01563 76.3 81.8 79(8) 0.01563 76.2 79.8 82(8) 0.01563 76.2 78.4 97(9) 0.01235 76.1 77.6 86(9) 0.01235 76.1 77.4 83(9) 0.01235 76.0 77.4 86(9) 0.01235 75.9 77.5 86(9) 0.01235 75.9 77.4 89(9) 0.01235 75.8 77.1 93(9) 0.01235 75.8 76.7 81(8) 0.01563 75.7 76.3 76(8) 0.01563 75.7 76.0 75(8) 0.01563 75.6 75.8 75(8) 0.01563 75.6 75.7 81(8) 0.01563 75.5 75.6 88(9) 0.01235 75.5 75.5 88(9) 0.01235 75.4 75.5 87(9) 0.01235 75.3 75.4 75(8) 0.01563 75.3 75.3 81(8) 0.01563 75.2 75.3 79(8) 0.01563 75.2 75.2 81(8) 0.01563 75.1 75.2 80(8) 0.01563 75.1 75.1 95(9) 0.01235 75.0 75.0 87(9) 0.01235 75.0 75.0 83(9) 0.01235 74.9 74.9 83(9) 0.01235 74.9 74.9 82(8) 0.01563 74.8 74.8 74(8) 0.01563 74.8 74.8 66(7) 0.02041 74.7 74.7 68(7) 0.02041 74.7 74.7 70(8) 0.01563 74.6 74.6 65(7) 0.02041 74.6 74.6 72(8) 0.01563 74.5 74.5 71(8) 0.01563 74.5 74.5 78(8) 0.01563 74.4 74.4 78(8) 0.01563 74.4 74.4 77(8) 0.01563 74.3 74.3 62(7) 0.02041 74.3 74.3 81(8) 0.01563 74.2 74.2 78(8) 0.01563 74.2 74.2 82(8) 0.01563 74.1 74.1 81(8) 0.01563 74.1 74.1 73(8) 0.01563 74.0 74.0 75(8) 0.01563 74.0 74.0 74(8) 0.01563 73.9 73.9 75(8) 0.01563 73.9 73.9 65(7) 0.02041 73.8 73.8 72(8) 0.01563 73.8 73.8 69(7) 0.02041 73.7 73.7 83(9) 0.01235 73.7 73.7 78(8) 0.01563 73.6 73.6 75(8) 0.01563 73.6 73.6 71(8) 0.01563 73.6 73.5 84(9) 0.01235 73.5 73.5 79(8) 0.01563 73.5 73.5 74(8) 0.01563 73.4 73.4 72(8) 0.01563 73.4 73.4 71(8) 0.01563 73.3 73.3 66(7) 0.02041 73.3 73.3 78(8) 0.01563 73.2 73.2 84(9) 0.01235 73.2 73.2 68(7) 0.02041 73.1 73.1 79(8) 0.01563 73.1 73.1 80(8) 0.01563 73.1 73.1 82(8) 0.01563 73.0 73.0 78(8) 0.01563 73.0 73.0 61(7) 0.02041 72.9 72.9 82(8) 0.01563 72.9 72.9 74(8) 0.01563 72.8 72.8 74(8) 0.01563 72.8 72.8 79(8) 0.01563 72.8 72.8 76(8) 0.01563 72.7 72.7 74(8) 0.01563 72.7 72.7 74(8) 0.01563 72.6 72.6 107(10) 0.01000 72.6 72.6 94(9) 0.01235 72.6 72.5 82(8) 0.01563 72.5 72.5 73(8) 0.01563 72.5 72.5 72(8) 0.01563 72.4 72.4 65(7) 0.02041 72.4 72.4 53(6) 0.02778 72.3 72.3 76(8) 0.01563 72.3 72.3 77(8) 0.01563 72.3 72.3 76(8) 0.01563 72.2 72.2 76(8) 0.01563 72.2 82.7 88(9) 0.01235 72.1 84.2 72(8) 0.01563 72.1 86.2 99(10) 0.01000 72.1 88.7 97(9) 0.01235 72.0 92.0 81(8) 0.01563 72.0 96.6 96(9) 0.01235 72.0 104.2 114(11) 0.00826 71.9 118.8 155(13) 0.00592 71.9 150.0 205(15) 0.00444 71.8 216.2 313(18) 0.003086 71.8 344.6 498(23) 0.001890 71.8 558.8 751(29) 0.001189 71.7 851.0 992(33) 0.000918 71.7 1154.5 1265(38) 0.000693 72. 1348. 1281(38) 0.000693 72. 1320. 1114(35) 0.000816 71.6 1073.5 835(31) 0.001041 71.5 744.8 495(23) 0.001890 71.5 461.1 283(17) 0.003460 71.5 274.0 173(13) 0.00592 71.4 174.0 133(12) 0.00694 71.4 128.3 109(10) 0.01000 71.4 108.5 94(9) 0.01235 71.3 99.0 93(9) 0.01235 71.3 93.4 82(9) 0.01235 71.3 89.6 74(8) 0.01563 71.2 86.6 69(8) 0.01563 71.2 84.3 72(8) 0.01563 71.2 82.5 63(7) 0.02041 71.1 71.1 70(8) 0.01563 71.1 71.1 79(8) 0.01563 71.0 71.0 64(7) 0.02041 71.0 71.0 62(7) 0.02041 71.0 71.0 78(8) 0.01563 70.9 70.9 77(8) 0.01563 70.9 70.9 65(7) 0.02041 70.9 70.9 76(8) 0.01563 70.8 70.8 84(9) 0.01235 70.8 70.8 84(9) 0.01235 70.8 71.0 84(9) 0.01235 70.7 71.0 74(8) 0.01563 70.7 71.0 74(8) 0.01563 70.7 70.9 72(8) 0.01563 70.7 70.9 69(8) 0.01563 70.6 70.9 71(8) 0.01563 70.6 70.9 81(9) 0.01235 70.6 70.9 77(8) 0.01563 70.5 70.9 72(8) 0.01563 70.5 70.9 82(9) 0.01235 70.5 70.9 68(8) 0.01563 70.4 70.9 61(7) 0.02041 70.4 70.9 70(8) 0.01563 70.4 70.9 79(8) 0.01563 70.3 70.9 72(8) 0.01563 70.3 70.9 81(9) 0.01235 70.3 70.9 80(8) 0.01563 70.2 71.0 85(9) 0.01235 70.2 71.0 73(8) 0.01563 70.2 71.0 67(8) 0.01563 70.2 71.1 67(8) 0.01563 70.1 71.2 62(7) 0.02041 70.1 71.3 69(8) 0.01563 70.1 71.4 70(8) 0.01563 70.0 71.5 75(8) 0.01563 70.0 71.9 71(8) 0.01563 70.0 72.2 71(8) 0.01563 70.0 72.5 69(8) 0.01563 69.9 72.9 78(8) 0.01563 69.9 73.4 72(8) 0.01563 69.9 74.2 89(9) 0.01235 69.8 75.4 73(8) 0.01563 69.8 77.7 83(9) 0.01235 69.8 82.7 91(9) 0.01235 69.8 93.6 115(11) 0.00826 69.7 115.3 155(13) 0.00592 69.7 152.0 177(14) 0.00510 69.7 202.6 250(16) 0.00391 69.6 253.8 278(17) 0.003460 69.6 283.7 253(16) 0.00391 69.6 273.7 223(15) 0.00444 69.6 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58.5 62.8 71(6) 0.02778 58.5 63.2 71(6) 0.02778 58.5 63.6 64(6) 0.02778 58.5 64.3 71(6) 0.02778 58.5 65.1 67(6) 0.02778 58.5 66.2 72(6) 0.02778 58.5 67.7 67(6) 0.02778 58.5 69.4 76(6) 0.02778 58.5 71.4 82(7) 0.02041 58.5 73.6 80(6) 0.02778 58.6 76.2 88(7) 0.02041 58.6 78.8 81(6) 0.02778 58.6 81.6 82(7) 0.02041 58.6 84.3 83(7) 0.02041 58.6 86.9 96(7) 0.02041 58.6 89.2 75(6) 0.02778 58.6 91.1 94(7) 0.02041 58.6 92.5 90(7) 0.02041 58.6 93.4 85(7) 0.02041 58.6 93.8 94(7) 0.02041 58.6 93.8 96(7) 0.02041 58.6 93.5 87(7) 0.02041 58.6 93.0 91(7) 0.02041 58.6 92.5 88(7) 0.02041 58.6 92.3 90(7) 0.02041 58.6 92.4 94(7) 0.02041 58.6 93.1 93(7) 0.02041 58.6 94.4 97(7) 0.02041 58.6 96.4 98(7) 0.02041 58.6 99.1 102(7) 0.02041 58.6 102.3 100(7) 0.02041 58.6 105.8 98(7) 0.02041 58.6 109.6 100(7) 0.02041 58.6 113.4 121(8) 0.01563 58.6 116.9 123(8) 0.01563 58.6 119.9 114(8) 0.01563 58.6 122.2 112(8) 0.01563 58.6 123.5 115(8) 0.01563 58.6 123.8 121(8) 0.01563 58.6 122.9 116(8) 0.01563 58.6 121.0 115(8) 0.01563 58.6 118.1 103(7) 0.02041 58.6 114.3 105(7) 0.02041 58.6 109.8 93(7) 0.02041 58.6 104.9 95(7) 0.02041 58.6 99.8 90(7) 0.02041 58.6 94.6 98(7) 0.02041 58.6 89.6 84(7) 0.02041 58.6 84.8 73(6) 0.02778 58.6 80.4 74(6) 0.02778 58.6 76.5 66(6) 0.02778 58.6 73.0 67(6) 0.02778 58.6 70.1 58(6) 0.02778 58.6 67.6 67(6) 0.02778 58.6 65.6 58(6) 0.02778 58.6 64.0 54(5) 0.0400 58.6 62.7 65(6) 0.02778 58.6 61.7 58(6) 0.02778 58.6 61.0 64(6) 0.02778 58.6 60.4 50(5) 0.0400 58.6 60.0 49(5) 0.0400 58.6 59.8 61(6) 0.02778 58.6 59.6 53(5) 0.0400 58.6 59.4 66(6) 0.02778 58.6 59.3 56(5) 0.0400 58.6 59.3 58(6) 0.02778 58.6 59.2 58(6) 0.02778 58.6 59.2 60(6) 0.02778 58.6 59.2 56(6) 0.02778 58.6 59.2 57(5) 0.0400 58.6 59.2 68(6) 0.02778 58.6 59.2 53(5) 0.0400 58.6 59.2 58(6) 0.02778 58.6 59.3 62(6) 0.02778 58.6 59.3 55(5) 0.0400 58.6 59.4 56(5) 0.0400 58.6 59.5 64(6) 0.02778 58.6 59.6 59(6) 0.02778 58.6 59.7 67(6) 0.02778 58.6 59.8 56(5) 0.0400 58.6 60.0 54(5) 0.0400 58.6 60.2 63(6) 0.02778 58.6 60.4 58(6) 0.02778 58.6 60.8 67(6) 0.02778 58.6 61.2 64(6) 0.02778 58.6 61.7 63(6) 0.02778 58.6 62.3 72(6) 0.02778 58.6 63.1 69(6) 0.02778 58.6 64.1 75(6) 0.02778 58.6 65.3 76(6) 0.02778 58.5 66.7 68(6) 0.02778 58.5 68.4 83(7) 0.02041 58.5 70.4 74(6) 0.02778 58.5 72.7 76(6) 0.02778 58.5 75.3 84(7) 0.02041 58.5 78.3 71(6) 0.02778 58.5 81.5 83(7) 0.02041 58.5 84.9 92(7) 0.02041 58.5 88.6 103(7) 0.02041 58.5 92.3 95(7) 0.02041 58.5 96.1 94(7) 0.02041 58.5 99.9 102(7) 0.02041 58.5 103.4 113(8) 0.01563 58.5 106.7 113(8) 0.01563 58.5 109.6 110(8) 0.01563 58.5 112.0 113(8) 0.01563 58.5 113.9 127(8) 0.01563 58.5 115.1 111(8) 0.01563 58.5 115.8 102(7) 0.02041 58.5 115.8 125(8) 0.01563 58.5 115.3 117(8) 0.01563 58.5 114.2 120(8) 0.01563 58.5 112.7 110(8) 0.01563 58.5 110.8 118(8) 0.01563 58.5 108.6 117(8) 0.01563 58.4 106.2 107(7) 0.02041 58.4 103.6 100(7) 0.02041 58.4 100.9 93(7) 0.02041 58.4 98.1 86(7) 0.02041 58.4 95.3 89(7) 0.02041 58.4 92.4 92(7) 0.02041 58.4 89.6 90(7) 0.02041 58.4 86.8 84(7) 0.02041 58.4 84.2 82(7) 0.02041 58.4 81.6 76(6) 0.02778 58.4 79.2 84(7) 0.02041 58.4 77.0 86(7) 0.02041 58.4 74.9 73(6) 0.02778 58.4 73.1 67(6) 0.02778 58.4 71.4 64(6) 0.02778 58.4 69.9 61(6) 0.02778 58.4 68.6 62(6) 0.02778 58.3 67.4 65(6) 0.02778 58.3 66.4 72(9) 0.01235 58.3 65.6 55(6) 0.02778 58.3 64.8 61(6) 0.02778 58.3 64.2 65(6) 0.02778 58.3 63.7 66(6) 0.02778 58.3 63.3 71(6) 0.02778 58.3 62.9 73(6) 0.02778 58.3 62.5 63(6) 0.02778 58.3 62.2 64(6) 0.02778 58.3 61.9 57(6) 0.02778 58.3 61.6 51(5) 0.0400 58.3 61.4 54(6) 0.02778 58.2 61.1 62(6) 0.02778 58.2 60.9 63(6) 0.02778 58.2 60.7 58(6) 0.02778 58.2 60.5 61(6) 0.02778 58.2 60.3 62(6) 0.02778 58.2 60.2 64(6) 0.02778 58.2 60.1 59(6) 0.02778 58.2 60.0 57(6) 0.02778 58.2 59.9 70(6) 0.02778 58.2 59.9 58(6) 0.02778 58.2 59.9 65(6) 0.02778 58.1 59.9 67(6) 0.02778 58.1 60.0 63(6) 0.02778 58.1 60.1 54(6) 0.02778 58.1 60.3 56(6) 0.02778 58.1 60.5 66(6) 0.02778 58.1 60.7 59(6) 0.02778 58.1 61.0 67(6) 0.02778 58.1 61.4 62(6) 0.02778 58.1 61.7 58(6) 0.02778 58.1 62.2 59(6) 0.02778 58.0 62.7 64(6) 0.02778 58.0 63.4 73(6) 0.02778 58.0 64.1 72(6) 0.02778 58.0 64.9 72(6) 0.02778 58.0 65.9 64(6) 0.02778 58.0 67.1 67(6) 0.02778 58.0 68.4 76(7) 0.02041 58.0 69.9 70(6) 0.02778 58.0 71.5 75(6) 0.02778 57.9 73.4 68(6) 0.02778 57.9 75.6 81(7) 0.02041 57.9 77.9 82(7) 0.02041 57.9 80.3 82(7) 0.02041 57.9 83.0 93(7) 0.02041 57.9 85.7 90(7) 0.02041 57.9 88.5 86(7) 0.02041 57.9 91.2 92(7) 0.02041 57.8 93.8 105(8) 0.01563 57.8 96.3 100(7) 0.02041 57.8 98.5 105(8) 0.01563 57.8 100.3 110(8) 0.01563 57.8 101.8 95(7) 0.02041 57.8 102.8 99(7) 0.02041 57.8 103.2 118(8) 0.01563 57.7 103.1 101(7) 0.02041 57.7 102.5 96(7) 0.02041 57.7 101.4 95(7) 0.02041 57.7 99.8 100(7) 0.02041 57.7 97.8 96(7) 0.02041 57.7 95.4 86(7) 0.02041 57.7 92.8 93(7) 0.02041 57.6 90.0 90(7) 0.02041 57.6 87.1 88(7) 0.02041 57.6 84.2 93(7) 0.02041 57.6 81.4 80(7) 0.02041 57.6 78.7 74(6) 0.02778 57.6 76.2 69(6) 0.02778 57.5 73.9 74(6) 0.02778 57.5 71.9 76(7) 0.02041 57.5 70.3 75(6) 0.02778 57.5 68.9 70(6) 0.02778 57.5 68.0 _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 _refln_phase_calc _pd_refln_i100_meas 0 0 1 1 o 2.036 2.056 180.00 17.37 1 0 0 2 o 0.000 0.000 0.00 0.00 1 0 1 1 o 0.379 0.063 180.00 3.45 1 1 0 2 o 0.000 0.000 0.00 0.00 1 0 1 2 o 0.000 0.000 0.00 0.00 0 1 1 2 o 0.426 0.043 0.00 0.93 1 1 1 2 o 26.861 28.205 0.00 81.92 2 0 0 1 o 5.935 5.678 180.00 14.62 0 1 0 1 o 5.239 5.553 180.00 11.96 0 0 2 1 o 9.224 9.848 180.00 20.27 2 0 1 1 o 1.321 1.689 180.00 5.13 2 1 0 2 o 0.000 0.000 0.00 0.00 0 1 1 1 o 1.476 1.914 180.00 5.40 2 0 1 2 o 0.000 0.000 0.00 0.00 1 0 2 1 o 0.033 0.054 180.00 0.12 1 2 0 2 o 0.000 0.000 0.00 0.00 0 2 1 2 o 0.000 0.000 0.00 0.00 1 0 2 2 o 0.000 0.000 0.00 0.00 0 1 2 2 o 0.000 0.004 0.00 0.00 1 1 1 1 o 0.158 0.032 0.00 0.99 2 1 1 2 o 0.194 0.053 0.00 0.31 1 2 1 2 o 0.000 0.000 0.00 0.00 1 1 2 2 o 1.053 0.537 0.00 1.61 2 1 0 1 o 7.952 8.009 0.00 19.59 2 0 2 1 o 24.550 25.120 0.00 59.34 2 2 0 2 o 0.000 0.000 0.00 0.00 0 1 2 1 o 25.845 26.057 0.00 60.33 2 0 2 2 o 0.000 0.000 0.00 0.00 0 2 2 2 o 0.000 0.000 0.00 0.00 2 1 1 1 o 4.568 4.464 0.00 20.05 3 0 0 2 o 0.000 0.000 0.00 0.00 1 1 2 1 o 0.000 0.000 180.00 0.00 2 2 1 2 o 0.000 0.000 0.00 0.00 2 1 2 2 o 0.002 0.003 0.00 0.00 3 0 1 1 o 0.140 0.138 180.00 0.29 0 0 3 1 o 31.148 30.844 0.00 32.11 1 2 2 2 o 0.000 0.000 0.00 0.00 3 1 0 2 o 0.000 0.000 0.00 0.00 3 0 1 2 o 0.000 0.000 0.00 0.00 1 0 3 1 o 0.087 0.030 0.00 0.17 1 3 0 2 o 0.000 0.000 0.00 0.00 0 3 1 2 o 0.005 0.005 0.00 0.00 1 0 3 2 o 0.000 0.000 0.00 0.00 3 1 1 2 o 24.598 22.100 0.00 23.20 0 1 3 2 o 0.392 0.353 0.00 0.18 1 1 1 3 o 1.151 1.151 0.00 10.23 1 3 1 2 o 3.525 4.175 0.00 3.16 1 1 3 2 o 22.229 19.735 0.00 19.44 2 1 2 1 o 9.644 9.061 0.00 32.29 2 2 2 2 o 0.000 0.000 0.00 0.00 3 0 2 1 o 0.572 0.576 0.00 0.92 3 2 0 2 o 0.000 0.000 0.00 0.00 3 0 2 2 o 0.000 0.000 0.00 0.00 2 0 3 1 o 6.851 5.809 180.00 10.56 2 3 0 2 o 0.000 0.000 0.00 0.00 3 1 1 1 o 0.195 0.190 0.00 0.59 0 1 3 1 o 5.936 5.650 180.00 8.98 2 0 3 2 o 0.000 0.000 0.00 0.00 0 3 2 2 o 0.001 0.001 0.00 0.00 3 2 1 2 o 0.000 0.000 0.00 0.00 0 2 3 2 o 0.000 0.000 0.00 0.00 3 1 2 2 o 0.443 0.346 0.00 0.33 1 1 3 1 o 0.166 0.086 0.00 0.47 2 3 1 2 o 0.014 0.012 0.00 0.01 1 1 1 4 o 9.130 8.470 0.00 23.19 2 1 3 2 o 0.518 0.278 0.00 0.38 1 3 2 2 o 0.269 0.129 0.00 0.19 4 0 0 1 o 136.929 130.589 0.00 95.23 1 2 3 2 o 0.000 0.000 0.00 0.00 2 0 0 3 o 3.403 3.403 0.00 17.77 4 0 1 1 o 2.445 1.882 180.00 3.22 0 2 0 1 o 135.640 130.667 0.00 88.50 4 1 0 2 o 0.000 0.000 0.00 0.00 3 1 2 1 o 0.242 0.272 180.00 0.62 4 0 1 2 o 0.000 0.000 0.00 0.00 0 0 4 1 o 44.661 45.209 0.00 28.25 0 2 1 1 o 1.828 1.846 180.00 2.27 2 1 3 1 o 6.667 6.822 180.00 16.55 3 2 2 2 o 0.000 0.000 0.00 0.00 4 1 1 2 o 0.020 0.027 0.00 0.01 2 3 2 2 o 0.001 0.001 0.00 0.00 1 0 4 1 o 0.000 0.010 180.00 0.00 1 4 0 2 o 0.000 0.000 0.00 0.00 3 0 3 1 o 0.004 0.001 180.00 0.00 0 4 1 2 o 0.000 0.000 0.00 0.00 2 2 3 2 o 0.000 0.000 0.00 0.00 1 2 1 1 o 0.127 0.056 180.00 0.30 3 3 0 2 o 0.000 0.000 0.00 0.00 1 0 4 2 o 0.000 0.000 0.00 0.00 0 1 4 2 o 0.054 0.030 0.00 0.02 3 0 3 2 o 0.000 0.000 0.00 0.00 1 4 1 2 o 0.000 0.000 0.00 0.00 4 1 0 1 o 4.355 4.003 180.00 5.02 4 0 2 1 o 9.190 8.932 180.00 10.53 2 0 0 4 o 7.519 8.144 0.00 11.40 3 3 1 2 o 6.483 7.021 0.00 3.80 0 3 3 2 o 0.101 0.112 0.00 0.03 1 1 4 2 o 0.947 0.946 0.00 0.55 3 1 3 2 o 13.140 12.116 0.00 7.62 4 2 0 2 o 0.000 0.000 0.00 0.00 4 0 2 2 o 0.000 0.000 0.00 0.00 2 2 0 1 o 4.695 4.673 180.00 5.23 4 1 1 1 o 1.673 1.840 180.00 3.71 1 3 3 2 o 5.978 6.526 0.00 3.38 0 2 2 1 o 8.718 8.724 180.00 9.55 2 0 4 1 o 3.473 3.617 180.00 3.78 2 4 0 2 o 0.000 0.000 0.00 0.00 4 2 1 2 o 0.000 0.000 0.00 0.00 0 1 4 1 o 4.126 4.730 180.00 4.45 4 1 2 2 o 0.002 0.002 0.00 0.00 2 2 1 1 o 1.269 1.547 180.00 2.73 0 4 2 2 o 0.000 0.000 0.00 0.00 2 0 4 2 o 0.000 0.000 0.00 0.00 1 2 2 1 o 0.000 0.045 180.00 0.00 0 2 4 2 o 0.000 0.000 0.00 0.00 2 4 1 2 o 0.000 0.000 0.00 0.00 1 1 4 1 o 0.000 0.002 0.00 0.00 3 1 3 1 o 0.000 0.179 180.00 0.00 1 4 2 2 o 0.000 0.000 0.00 0.00 2 1 4 2 o 0.000 0.024 0.00 0.00 3 3 2 2 o 0.000 0.124 0.00 0.00 1 2 4 2 o 0.000 0.000 0.00 0.00 3 2 3 2 o 0.000 0.000 0.00 0.00 2 3 3 2 o 0.000 0.101 0.00 0.00 4 1 2 1 o 21.677 22.295 0.00 43.52 4 2 2 2 o 0.000 0.000 0.00 0.00 2 2 2 1 o 21.739 21.577 0.00 42.59 5 0 0 2 o 0.000 0.000 0.00 0.00 5 0 1 1 o 0.609 0.626 180.00 0.59 4 0 3 1 o 25.763 26.476 0.00 25.05 2 1 4 1 o 47.445 47.218 0.00 91.81 4 3 0 2 o 0.000 0.000 0.00 0.00 2 4 2 2 o 0.000 0.000 0.00 0.00 5 1 0 2 o 0.000 0.000 0.00 0.00 3 0 4 1 o 0.302 0.289 180.00 0.29 5 0 1 2 o 0.000 0.000 0.00 0.00 4 0 3 2 o 0.000 0.000 0.00 0.00 3 4 0 2 o 0.000 0.000 0.00 0.00 2 2 4 2 o 0.000 0.000 0.00 0.00 3 2 1 1 o 0.125 0.127 180.00 0.24 0 2 3 1 o 26.343 26.891 0.00 24.88 4 3 1 2 o 0.008 0.010 0.00 0.00 3 0 4 2 o 0.000 0.000 0.00 0.00 5 1 1 2 o 9.048 8.345 0.00 4.30 4 1 3 2 o 0.144 0.133 0.00 0.07 0 0 5 1 o 17.602 17.573 180.00 8.20 3 4 1 2 o 0.000 0.000 0.00 0.00 0 4 3 2 o 0.000 0.000 0.00 0.00 1 2 3 1 o 0.003 0.026 0.00 0.01 0 3 4 2 o 0.006 0.012 0.00 0.00 1 5 0 2 o 0.000 0.000 0.00 0.00 3 1 4 2 o 0.577 0.581 0.00 0.27 0 5 1 2 o 0.000 0.001 0.00 0.00 1 0 5 1 o 0.194 0.346 180.00 0.18 1 4 3 2 o 0.000 0.000 0.00 0.00 5 0 2 1 o 0.000 0.074 0.00 0.00 1 3 4 2 o 0.406 0.382 0.00 0.19 3 3 3 2 o 4.797 4.909 0.00 2.20 1 0 5 2 o 0.000 0.000 0.00 0.00 1 5 1 2 o 0.145 0.556 0.00 0.07 0 1 5 2 o 0.098 0.300 0.00 0.02 5 2 0 2 o 0.000 0.000 0.00 0.00 5 1 1 1 o 0.527 0.510 0.00 0.94 4 1 3 1 o 4.297 4.138 180.00 7.68 5 0 2 2 o 0.000 0.000 0.00 0.00 3 2 2 1 o 0.910 0.510 0.00 1.62 1 1 5 2 o 6.976 5.904 0.00 3.13 4 3 2 2 o 0.001 0.001 0.00 0.00 3 1 4 1 o 0.360 0.336 0.00 0.64 2 2 3 1 o 5.349 4.827 180.00 9.43 5 2 1 2 o 0.000 0.000 0.00 0.00 4 2 3 2 o 0.000 0.000 0.00 0.00 5 1 2 2 o 0.159 0.130 0.00 0.07 3 4 2 2 o 0.000 0.000 0.00 0.00 2 0 5 1 o 0.280 0.182 180.00 0.24 2 5 0 2 o 0.000 0.000 0.00 0.00 3 2 4 2 o 0.000 0.000 0.00 0.00 0 1 5 1 o 0.071 0.026 180.00 0.06 2 4 3 2 o 0.000 0.000 0.00 0.00 2 2 0 3 o 4.960 4.960 0.00 32.32 0 5 2 2 o 0.000 0.000 0.00 0.00 2 3 4 2 o 0.038 0.010 0.00 0.02 2 0 5 2 o 0.000 0.000 0.00 0.00 2 5 1 2 o 0.004 0.002 0.00 0.00 4 2 0 1 o 116.151 114.103 0.00 100.00 1 1 5 1 o 0.006 0.005 180.00 0.01 0 2 5 2 o 0.000 0.000 0.00 0.00 1 5 2 2 o 0.046 0.020 0.00 0.02 5 1 2 1 o 0.252 0.242 180.00 0.43 4 0 4 1 o 39.883 39.978 0.00 34.09 2 1 5 2 o 0.233 0.236 0.00 0.10 4 4 0 2 o 0.000 0.000 0.00 0.00 4 2 1 1 o 1.801 1.686 180.00 3.07 1 2 5 2 o 0.000 0.000 0.00 0.00 5 2 2 2 o 0.000 0.000 0.00 0.00 4 0 4 2 o 0.000 0.000 0.00 0.00 5 0 3 1 o 0.119 0.096 0.00 0.10 0 2 4 1 o 41.420 39.441 0.00 35.00 4 4 1 2 o 0.000 0.000 0.00 0.00 5 3 0 2 o 0.000 0.000 0.00 0.00 6 0 0 1 o 5.499 5.772 180.00 2.31 4 1 4 2 o 0.015 0.012 0.00 0.01 5 0 3 2 o 0.000 0.000 0.00 0.00 1 2 4 1 o 0.008 0.009 180.00 0.01 3 2 3 1 o 0.001 0.001 180.00 0.00 2 1 5 1 o 8.543 8.317 0.00 14.33 0 4 4 2 o 0.000 0.000 0.00 0.00 2 5 2 2 o 0.000 0.000 0.00 0.00 5 3 1 2 o 3.577 3.729 0.00 1.51 4 3 3 2 o 0.057 0.060 0.00 0.02 6 0 1 1 o 0.767 0.889 180.00 0.64 3 0 5 1 o 0.810 0.947 0.00 0.68 3 5 0 2 o 0.000 0.000 0.00 0.00 5 1 3 2 o 4.359 4.619 0.00 1.83 1 4 4 2 o 0.000 0.000 0.00 0.00 3 4 3 2 o 0.000 0.000 0.00 0.00 2 2 5 2 o 0.000 0.000 0.00 0.00 4 2 2 1 o 7.684 7.901 180.00 12.81 3 3 4 2 o 0.213 0.262 0.00 0.09 6 1 0 2 o 0.000 0.000 0.00 0.00 6 0 1 2 o 0.000 0.000 0.00 0.00 3 0 5 2 o 0.000 0.000 0.00 0.00 3 5 1 2 o 0.981 1.283 0.00 0.41 0 5 3 2 o 0.015 0.020 0.00 0.00 4 1 4 1 o 4.546 4.272 180.00 7.57 4 4 2 2 o 0.000 0.000 0.00 0.00 0 3 0 1 o 5.786 4.782 180.00 2.40 0 3 5 2 o 0.139 0.137 0.00 0.03 1 5 3 2 o 1.310 1.226 0.00 0.55 2 2 4 1 o 3.099 3.172 180.00 5.15 6 1 1 2 o 0.009 0.008 0.00 0.00 3 1 5 2 o 3.945 3.677 0.00 1.64 5 1 3 1 o 0.019 0.020 0.00 0.03 4 2 4 2 o 0.000 0.000 0.00 0.00 0 3 1 1 o 1.490 1.357 180.00 1.24 1 3 5 2 o 3.396 2.722 0.00 1.41 6 1 0 1 o 6.641 6.116 0.00 5.52 6 0 2 1 o 22.800 22.008 0.00 18.96 0 0 6 1 o 9.997 9.739 0.00 4.16 5 3 2 2 o 0.060 0.060 0.00 0.03 2 4 4 2 o 0.000 0.000 0.00 0.00 5 2 3 2 o 0.000 0.000 0.00 0.00 2 2 0 4 o 7.142 6.958 0.00 15.37 1 3 1 1 o 0.026 0.026 0.00 0.04 1 6 0 2 o 0.000 0.000 0.00 0.00 0 6 1 2 o 0.000 0.000 0.00 0.00 6 1 1 1 o 2.805 3.083 0.00 4.68 3 1 5 1 o 0.091 0.099 180.00 0.15 1 0 6 1 o 0.056 0.061 180.00 0.05 6 2 0 2 o 0.000 0.000 0.00 0.00 6 0 2 2 o 0.000 0.000 0.00 0.00 3 5 2 2 o 0.025 0.025 0.00 0.01 1 6 1 2 o 0.000 0.000 0.00 0.00 2 5 3 2 o 0.022 0.020 0.00 0.01 6 2 1 2 o 0.000 0.000 0.00 0.00 3 2 5 2 o 0.000 0.000 0.00 0.00 1 0 6 2 o 0.000 0.000 0.00 0.00 6 1 2 2 o 0.000 0.001 0.00 0.00 0 1 6 2 o 0.035 0.038 0.00 0.01 2 3 0 1 o 5.936 5.974 0.00 4.99 5 0 4 1 o 0.443 0.436 180.00 0.37 2 3 5 2 o 0.291 0.112 0.00 0.12 5 2 1 1 o 0.571 0.564 180.00 0.96 4 2 3 1 o 23.413 23.058 0.00 39.48 0 3 2 1 o 21.284 20.749 0.00 17.95 5 4 0 2 o 0.000 0.000 0.00 0.00 1 1 6 2 o 0.694 0.517 0.00 0.29 2 3 1 1 o 3.151 3.328 0.00 5.34 4 0 5 1 o 15.062 15.862 180.00 12.78 2 6 0 2 o 0.000 0.000 0.00 0.00 3 2 4 1 o 0.252 0.262 180.00 0.43 5 0 4 2 o 0.000 0.000 0.00 0.00 4 5 0 2 o 0.000 0.000 0.00 0.00 1 3 2 1 o 0.000 0.000 180.00 0.00 2 0 6 1 o 16.458 15.999 0.00 14.02 3 1 1 3 o 1.648 1.648 0.00 20.47 5 4 1 2 o 0.000 0.000 0.00 0.00 4 4 3 2 o 0.000 0.000 0.00 0.00 0 6 2 2 o 0.000 0.000 0.00 0.00 6 1 2 1 o 6.716 6.679 0.00 11.48 0 1 6 1 o 16.616 16.540 0.00 14.21 4 3 4 2 o 0.006 0.006 0.00 0.00 2 6 1 2 o 0.000 0.000 0.00 0.00 5 1 4 2 o 0.215 0.226 0.00 0.09 4 0 5 2 o 0.000 0.000 0.00 0.00 0 2 5 1 o 15.406 15.544 180.00 13.28 4 5 1 2 o 0.002 0.002 0.00 0.00 3 4 4 2 o 0.000 0.000 0.00 0.00 1 1 6 1 o 0.840 0.794 0.00 1.46 1 6 2 2 o 0.000 0.000 0.00 0.00 2 0 6 2 o 0.000 0.000 0.00 0.00 6 0 3 1 o 5.260 5.811 180.00 4.58 6 2 2 2 o 0.000 0.000 0.00 0.00 0 2 6 2 o 0.000 0.000 0.00 0.00 5 3 3 2 o 2.244 2.236 0.00 0.96 1 2 5 1 o 0.313 0.295 180.00 0.55 0 5 4 2 o 0.003 0.003 0.00 0.00 4 1 5 2 o 0.115 0.117 0.00 0.05 5 2 2 1 o 0.099 0.071 0.00 0.17 0 4 5 2 o 0.000 0.000 0.00 0.00 2 1 6 2 o 0.031 0.030 0.00 0.01 6 3 0 2 o 0.000 0.000 0.00 0.00 1 2 6 2 o 0.000 0.000 0.00 0.00 5 1 4 1 o 0.335 0.366 0.00 0.60 2 3 2 1 o 6.033 6.863 0.00 10.76 1 5 4 2 o 0.076 0.085 0.00 0.03 6 0 3 2 o 0.000 0.000 0.00 0.00 3 5 3 2 o 0.936 1.091 0.00 0.41 1 4 5 2 o 0.000 0.000 0.00 0.00 5 4 2 2 o 0.000 0.000 0.00 0.00 6 3 1 2 o 0.005 0.004 0.00 0.00 3 3 5 2 o 2.168 1.804 0.00 0.96 4 1 5 1 o 0.076 0.058 180.00 0.14 6 1 3 2 o 0.039 0.041 0.00 0.02 2 2 2 3 o 1.083 1.083 0.00 4.72 5 2 4 2 o 0.000 0.000 0.00 0.00 2 1 6 1 o 6.271 5.922 180.00 11.55 2 6 2 2 o 0.000 0.000 0.00 0.00 4 5 2 2 o 0.000 0.000 0.00 0.00 3 3 1 1 o 0.157 0.156 0.00 0.29 0 3 3 1 o 4.857 4.817 180.00 4.50 3 6 0 2 o 0.000 0.000 0.00 0.00 2 2 5 1 o 0.204 0.204 180.00 0.38 3 0 6 1 o 0.243 0.232 0.00 0.23 1 3 3 1 o 0.073 0.061 0.00 0.14 4 2 5 2 o 0.000 0.000 0.00 0.00 7 0 1 1 o 0.767 0.650 180.00 0.73 6 1 3 1 o 5.690 5.421 180.00 11.01 2 2 6 2 o 0.000 0.000 0.00 0.00 7 0 0 2 o 0.000 0.000 0.00 0.00 2 5 4 2 o 0.002 0.002 0.00 0.00 3 6 1 2 o 0.000 0.000 0.00 0.00 0 6 3 2 o 0.000 0.000 0.00 0.00 2 4 5 2 o 0.000 0.000 0.00 0.00 3 0 6 2 o 0.000 0.000 0.00 0.00 7 1 0 2 o 0.000 0.000 0.00 0.00 1 6 3 2 o 0.000 0.000 0.00 0.00 7 0 1 2 o 0.000 0.000 0.00 0.00 6 3 2 2 o 0.000 0.000 0.00 0.00 0 3 6 2 o 0.021 0.019 0.00 0.00 6 2 3 2 o 0.000 0.000 0.00 0.00 3 1 6 2 o 0.349 0.327 0.00 0.17 _reflns_number_observed 342 _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 7 _reflns_d_resolution_high 1.127 _reflns_d_resolution_low 8.018 #===END