#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/72/2237242.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_2237242_Fobs loop_ _publ_author_name 'Apostolidis, Christos' 'Walter, Olaf' _publ_section_title ; catena-Poly[[tris(acetonitrile-\kN)praseodymium(III)]tris(\m-trifluoromethanesulfonato-\k^2^O:O')] ; _journal_coeditor_code VN2063 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m21 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.307 _cell_angle_beta 94.163 _cell_angle_gamma 91.695 _cell_length_a 5.8044 _cell_length_b 10.5062 _cell_length_c 18.9887 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7513 _[local]_cod_data_source_file vn2063Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' owit9 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 2535.95 2562.86 50.35 o 2 0 0 14324.29 16526.72 291.27 o 3 0 0 1118.54 1215.05 42.85 o 4 0 0 1698.85 1705.55 55.49 o 5 0 0 113.03 93.62 23.86 o 6 0 0 5105.76 5123.42 112.34 o 7 0 0 1711.78 1661.61 60.73 o -7 1 0 1851.36 1863.60 76.00 o -6 1 0 2834.75 2682.38 103.54 o -5 1 0 35.80 17.80 26.12 o -4 1 0 1937.42 2110.57 53.30 o -3 1 0 3193.83 3675.27 81.42 o -2 1 0 18579.45 18685.40 307.68 o -1 1 0 8473.02 9023.92 90.37 o 0 1 0 19291.63 18993.80 201.42 o 1 1 0 10021.52 10358.93 117.75 o 2 1 0 687.66 743.86 17.32 o 3 1 0 570.88 670.82 17.56 o 4 1 0 1618.20 1549.80 28.70 o 5 1 0 3398.72 3350.40 65.65 o 6 1 0 669.26 671.49 32.62 o 7 1 0 1406.29 1410.91 49.43 o -7 2 0 1270.71 1157.15 107.69 o -6 2 0 206.73 192.42 30.33 o -5 2 0 19.48 2.49 22.76 o -4 2 0 1200.31 1324.06 36.33 o -3 2 0 9671.91 10025.63 105.09 o -2 2 0 5231.53 5385.65 58.73 o -1 2 0 28954.68 28096.72 340.27 o 0 2 0 536.03 483.48 13.08 o 1 2 0 8048.47 8195.19 175.74 o 2 2 0 1207.67 1148.98 22.93 o 3 2 0 1956.49 1807.95 31.23 o 4 2 0 1923.17 1951.61 46.45 o 5 2 0 6577.60 6382.53 117.14 o 6 2 0 1083.43 1181.87 75.87 o 7 2 0 561.16 569.96 47.01 o -7 3 0 597.18 543.92 48.24 o -6 3 0 236.54 297.67 35.87 o -5 3 0 22.82 200.49 23.15 o -4 3 0 4994.65 5015.38 79.64 o -3 3 0 8147.74 8511.69 95.42 o -2 3 0 2137.92 2222.12 31.61 o -1 3 0 6265.80 5831.94 86.72 o 0 3 0 6741.09 6785.59 122.30 o 1 3 0 3549.82 3640.15 65.57 o 2 3 0 17102.96 17104.20 242.46 o 3 3 0 655.21 774.57 24.72 o 4 3 0 3641.48 3729.37 72.20 o 5 3 0 5624.20 5612.99 108.64 o 6 3 0 51.49 76.29 47.77 o 7 3 0 114.31 169.00 29.78 o -7 4 0 37.09 -5.92 54.31 o -6 4 0 1262.07 1150.74 47.25 o -5 4 0 2684.42 2608.29 77.59 o -4 4 0 2803.37 2891.87 60.85 o -3 4 0 1209.36 1053.82 27.02 o -2 4 0 1015.21 1418.50 27.35 o -1 4 0 11193.39 10776.77 162.10 o 0 4 0 38148.87 38216.75 407.02 o 1 4 0 3723.53 3584.15 50.60 o 2 4 0 4675.13 4940.84 83.07 o 3 4 0 5845.40 5878.57 99.30 o 4 4 0 251.44 709.95 81.21 o 5 4 0 1182.43 1115.52 46.76 o 6 4 0 0.44 100.99 27.83 o 7 4 0 2034.15 1643.15 181.81 o -7 5 0 737.66 714.86 52.96 o -6 5 0 1211.15 1218.05 51.14 o -5 5 0 5052.85 5131.64 105.20 o -4 5 0 718.53 687.69 38.49 o -3 5 0 159.09 451.80 32.19 o -2 5 0 251.63 239.03 31.60 o -1 5 0 5998.84 5764.16 71.93 o 0 5 0 123.50 183.33 17.74 o 1 5 0 18684.83 18371.88 201.58 o 2 5 0 2347.47 2332.87 52.63 o 3 5 0 2968.82 2959.15 63.98 o 4 5 0 730.49 727.33 35.63 o 5 5 0 2097.91 2023.16 88.11 o 6 5 0 93.23 100.44 28.79 o -6 6 0 989.05 981.57 69.95 o -5 6 0 1667.73 1656.14 60.01 o -4 6 0 735.44 755.63 42.72 o -3 6 0 904.62 989.63 46.23 o -2 6 0 1094.02 1144.78 55.66 o -1 6 0 13272.75 12713.90 197.44 o 0 6 0 1082.95 1031.59 28.28 o 1 6 0 8419.36 8176.46 97.91 o 2 6 0 1084.94 1214.71 62.70 o 3 6 0 274.82 313.59 27.63 o 4 6 0 73.12 278.33 31.12 o 5 6 0 3285.51 3223.53 80.85 o 6 6 0 2314.85 2465.79 73.13 o -6 7 0 148.46 102.51 45.51 o -5 7 0 396.55 484.85 41.73 o -4 7 0 3.10 -8.13 30.46 o -3 7 0 3142.62 3131.37 81.70 o -2 7 0 808.39 764.13 42.27 o -1 7 0 7347.51 6803.05 225.27 o 0 7 0 2480.30 2373.36 45.19 o 1 7 0 4059.48 3962.20 69.95 o 2 7 0 279.66 344.69 22.45 o 3 7 0 331.12 395.11 31.54 o 4 7 0 215.57 269.43 32.67 o 5 7 0 2989.36 2903.86 78.42 o 6 7 0 3171.61 3147.44 85.89 o -6 8 0 640.34 700.74 51.79 o -5 8 0 313.80 291.27 65.90 o -4 8 0 1221.00 1277.18 60.06 o -3 8 0 495.19 605.04 47.77 o -2 8 0 9533.93 8911.46 164.17 o -1 8 0 3526.70 3448.96 75.74 o 0 8 0 6225.36 5816.21 104.79 o 1 8 0 9.65 -5.73 19.40 o 2 8 0 1115.94 1208.92 39.04 o 3 8 0 852.02 903.49 41.41 o 4 8 0 3763.52 3835.84 127.29 o 5 8 0 1396.92 1338.52 58.18 o -5 9 0 1620.76 1719.06 95.20 o -4 9 0 3649.07 3773.99 98.38 o -3 9 0 101.27 136.37 37.42 o -2 9 0 6929.47 6744.51 147.62 o -1 9 0 108.87 149.01 29.16 o 0 9 0 2691.03 2955.25 106.32 o 1 9 0 497.12 693.67 49.77 o 2 9 0 2726.19 2626.21 72.64 o 3 9 0 1169.96 1304.03 49.24 o 4 9 0 3688.71 3773.50 92.77 o 5 9 0 149.85 160.36 36.17 o -5 10 0 1075.08 1003.17 68.76 o -4 10 0 1549.70 1527.52 71.75 o -3 10 0 1990.45 2022.51 91.44 o -2 10 0 708.45 780.77 83.18 o -1 10 0 29.51 115.37 59.38 o 0 10 0 129.18 190.68 39.67 o 1 10 0 1768.59 1822.66 116.45 o 2 10 0 517.72 639.27 66.20 o 3 10 0 3258.85 3198.96 85.19 o 4 10 0 1510.05 1543.99 61.69 o -4 11 0 914.84 975.45 63.92 o -3 11 0 1365.80 1450.24 73.81 o -2 11 0 134.39 169.25 41.84 o -1 11 0 286.58 500.20 58.01 o 0 11 0 3469.81 3336.00 156.72 o 1 11 0 1020.96 888.78 86.99 o 2 11 0 2231.22 2126.93 111.12 o 3 11 0 968.67 931.29 81.42 o -3 12 0 760.44 945.74 101.25 o -2 12 0 2060.69 1923.92 152.81 o -1 12 0 19.36 108.12 45.39 o 0 12 0 5005.02 4219.27 220.93 o 1 12 0 1328.90 1193.01 103.10 o 2 12 0 160.46 185.56 78.02 o 3 12 0 499.33 700.99 152.81 o -2 13 0 223.42 386.16 99.88 o -1 13 0 1099.27 987.73 108.16 o 0 13 0 457.03 491.57 83.77 o 1 13 0 1471.09 1461.81 122.43 o 2 13 0 1.87 -126.57 126.57 o -2 -13 1 75.86 -130.26 130.26 o -1 -13 1 1146.12 1244.56 113.23 o 0 -13 1 0.63 95.28 63.06 o 1 -13 1 23.26 68.00 47.19 o 2 -13 1 570.93 467.17 103.56 o 3 -13 1 1199.41 695.92 156.03 o -2 -12 1 2347.59 2295.44 243.94 o -1 -12 1 208.43 271.10 63.06 o 0 -12 1 3.04 31.30 59.37 o 1 -12 1 767.15 860.01 104.48 o 2 -12 1 2425.20 2621.68 174.44 o 3 -12 1 1188.20 1190.46 70.50 o -3 -11 1 3.34 69.15 50.76 o -2 -11 1 450.30 485.94 118.98 o -1 -11 1 1591.65 1441.56 106.78 o 0 -11 1 634.33 659.87 58.69 o 1 -11 1 2082.56 1809.10 191.01 o 2 -11 1 1338.61 1399.74 65.71 o 3 -11 1 795.44 994.20 88.22 o 4 -11 1 207.58 157.48 46.28 o -5 -10 1 634.55 640.13 56.34 o -4 -10 1 798.80 847.80 49.52 o -3 -10 1 44.33 206.25 31.16 o -2 -10 1 89.97 126.11 51.55 o -1 -10 1 2351.63 2463.12 94.45 o 0 -10 1 3104.56 2844.30 106.24 o 1 -10 1 2218.06 2047.78 101.51 o 2 -10 1 407.55 464.49 45.10 o 3 -10 1 507.87 612.41 50.52 o 4 -10 1 138.49 167.24 42.65 o 5 -10 1 210.16 277.63 47.98 o -5 -9 1 510.17 583.73 46.33 o -4 -9 1 110.94 145.50 32.44 o -3 -9 1 25.57 71.96 26.11 o -2 -9 1 4624.82 4717.60 87.06 o -1 -9 1 399.73 417.81 51.32 o 0 -9 1 3810.47 3579.31 118.55 o 1 -9 1 2397.39 2333.46 75.95 o 2 -9 1 731.32 742.15 48.66 o 3 -9 1 12.14 85.05 35.52 o 4 -9 1 2180.96 2318.97 101.44 o 5 -9 1 559.54 558.77 67.23 o -5 -8 1 385.94 459.36 41.91 o -4 -8 1 3623.93 3582.37 119.98 o -3 -8 1 466.11 623.81 36.70 o -2 -8 1 13460.83 13355.55 199.77 o -1 -8 1 2103.98 2258.66 61.27 o 0 -8 1 1097.93 1133.75 75.57 o 1 -8 1 1866.02 1734.18 53.50 o 2 -8 1 141.07 253.49 36.29 o 3 -8 1 3081.71 3037.12 82.19 o 4 -8 1 2554.81 2560.43 78.59 o 5 -8 1 2386.02 2396.37 76.12 o 6 -8 1 2183.03 2118.11 86.04 o -6 -7 1 203.77 216.77 37.70 o -5 -7 1 212.25 298.03 44.64 o -4 -7 1 3271.41 3305.57 82.16 o -3 -7 1 6595.63 6333.35 112.76 o -2 -7 1 1326.68 1317.15 46.25 o -1 -7 1 2079.47 2056.65 46.05 o 0 -7 1 243.37 258.11 18.58 o 1 -7 1 503.82 634.49 45.77 o 2 -7 1 680.82 668.14 40.20 o 3 -7 1 3722.67 3754.28 88.97 o 4 -7 1 1475.11 1415.37 57.19 o 5 -7 1 4332.56 4144.01 98.13 o 6 -7 1 281.56 272.35 42.69 o -6 -6 1 636.76 639.83 49.16 o -5 -6 1 3209.17 3080.28 79.12 o -4 -6 1 1262.94 1253.78 52.82 o -3 -6 1 5125.43 5094.55 93.86 o -2 -6 1 3811.64 3813.34 78.96 o -1 -6 1 2461.73 2285.94 50.60 o 0 -6 1 2923.38 2882.03 43.27 o 1 -6 1 920.04 1012.72 35.03 o 2 -6 1 5933.53 6101.77 100.93 o 3 -6 1 4673.35 4773.13 99.77 o 4 -6 1 2141.44 2033.71 62.98 o 5 -6 1 1482.37 1564.88 57.60 o 6 -6 1 1.46 -29.76 29.76 o -6 -5 1 604.13 662.50 41.65 o -5 -5 1 8748.72 8429.82 161.56 o -4 -5 1 101.85 178.73 27.49 o -3 -5 1 5954.04 6168.55 105.89 o -2 -5 1 251.54 304.56 26.39 o -1 -5 1 20.55 177.16 27.99 o 0 -5 1 11.89 35.78 14.23 o 1 -5 1 9003.03 8897.38 124.11 o 2 -5 1 4211.01 4009.73 62.19 o 3 -5 1 8124.18 7983.07 140.87 o 4 -5 1 137.28 119.12 27.16 o 5 -5 1 98.27 102.98 28.70 o 6 -5 1 374.36 351.57 66.88 o 7 -5 1 166.35 188.55 33.81 o -7 -4 1 1544.70 1587.00 182.73 o -6 -4 1 1296.05 1192.81 50.36 o -5 -4 1 3257.04 3279.19 95.13 o -4 -4 1 2545.78 2489.29 63.36 o -3 -4 1 2283.75 2352.96 53.58 o -2 -4 1 2457.72 3145.45 86.16 o -1 -4 1 8926.33 8597.95 105.22 o 0 -4 1 76.42 131.54 12.22 o 1 -4 1 14441.23 13495.18 177.05 o 2 -4 1 7026.13 6863.00 78.94 o 3 -4 1 25.12 40.52 10.95 o 4 -4 1 218.55 361.94 27.91 o 5 -4 1 2266.23 2323.26 60.73 o 6 -4 1 1812.88 2012.54 57.60 o 7 -4 1 2045.86 1939.54 71.93 o -7 -3 1 1303.41 1259.04 52.65 o -6 -3 1 3089.58 3006.68 74.27 o -5 -3 1 11.72 -3.65 22.19 o -4 -3 1 5499.39 5502.51 109.36 o -3 -3 1 7265.80 7114.01 99.94 o -2 -3 1 513.50 647.96 56.35 o -1 -3 1 2886.94 2614.55 41.91 o 0 -3 1 18544.59 17327.94 197.85 o 1 -3 1 44.31 202.21 17.94 o 2 -3 1 380.05 294.10 11.48 o 3 -3 1 444.87 632.36 17.29 o 4 -3 1 1333.76 1372.79 29.05 o 5 -3 1 5234.17 5092.62 96.40 o 6 -3 1 1704.02 1682.47 91.37 o 7 -3 1 3637.65 3241.39 273.40 o -7 -2 1 1172.48 1286.06 63.51 o -6 -2 1 1411.22 1493.25 50.38 o -5 -2 1 2162.17 2156.53 57.58 o -4 -2 1 1061.29 1120.19 36.94 o -3 -2 1 7415.71 7452.15 88.67 o -2 -2 1 4854.17 5044.54 61.39 o -1 -2 1 21141.15 20093.74 303.96 o 0 -2 1 538.14 610.03 14.59 o 1 -2 1 182.38 153.50 9.23 o 2 -2 1 4686.67 4794.25 52.72 o 3 -2 1 2029.27 2116.10 49.92 o 4 -2 1 4071.65 4235.76 83.16 o 5 -2 1 3766.18 3812.48 119.69 o 6 -2 1 2091.81 2044.11 78.44 o 7 -2 1 3057.85 2732.99 146.00 o -7 -1 1 188.42 238.28 29.79 o -6 -1 1 497.58 503.89 32.07 o -5 -1 1 3017.17 3229.07 65.77 o -4 -1 1 1548.90 1558.49 29.91 o -3 -1 1 3614.84 3945.30 50.95 o -2 -1 1 10514.99 10419.90 127.42 o -1 -1 1 1867.67 2507.81 57.81 o 0 -1 1 7993.18 7508.14 108.71 o 1 -1 1 69.14 76.97 10.13 o 2 -1 1 107.50 129.78 16.29 o 3 -1 1 13791.91 14534.47 217.79 o 4 -1 1 8257.85 8389.94 130.74 o 5 -1 1 1033.91 1252.13 51.79 o 6 -1 1 2434.57 2418.66 97.37 o 7 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3602.98 83.49 o -4 2 1 1674.73 1646.16 29.40 o -3 2 1 4679.16 5127.29 59.12 o -2 2 1 890.83 1085.26 26.38 o -1 2 1 861.40 747.08 23.06 o 0 2 1 5592.83 5560.86 79.79 o 1 2 1 13110.24 12592.77 176.51 o 2 2 1 1510.18 1695.78 27.70 o 3 2 1 5401.97 5273.33 78.84 o 4 2 1 0.55 -6.66 16.27 o 5 2 1 5.98 -3.29 19.74 o 6 2 1 1524.85 1528.15 69.09 o 7 2 1 2222.72 2192.75 65.62 o -7 3 1 1982.13 2102.55 64.70 o -6 3 1 2784.63 2513.63 77.51 o -5 3 1 2647.58 2620.22 59.14 o -4 3 1 439.65 516.42 27.58 o -3 3 1 3275.44 3294.06 44.23 o -2 3 1 11597.91 11546.07 124.68 o -1 3 1 401.88 867.42 51.09 o 0 3 1 11662.13 11071.88 131.18 o 1 3 1 4496.06 4996.19 71.90 o 2 3 1 10041.13 10531.31 126.79 o 3 3 1 56.36 484.15 66.74 o 4 3 1 2243.40 2181.58 51.24 o 5 3 1 1033.49 1037.60 41.39 o 6 3 1 3293.89 3417.20 91.94 o 7 3 1 665.75 632.47 41.80 o -7 4 1 2291.20 2212.83 65.07 o -6 4 1 15.20 70.22 27.98 o -5 4 1 6529.00 6433.03 121.76 o -4 4 1 2877.54 2633.94 58.58 o -3 4 1 1335.79 1308.39 39.83 o -2 4 1 6199.39 6168.87 85.72 o -1 4 1 13615.61 12971.10 153.91 o 0 4 1 932.70 1298.70 38.17 o 1 4 1 3446.58 3245.07 79.15 o 2 4 1 2947.59 3690.25 72.65 o 3 4 1 4399.24 4378.83 94.83 o 4 4 1 1794.24 1684.50 47.84 o 5 4 1 4524.76 4604.36 94.80 o 6 4 1 2812.11 2675.93 69.72 o 7 4 1 290.78 182.73 110.00 o -7 5 1 505.65 595.41 85.50 o -6 5 1 12.65 -19.70 28.63 o -5 5 1 48.06 75.11 35.05 o -4 5 1 449.39 502.72 43.35 o -3 5 1 4332.74 4276.79 78.37 o -2 5 1 1738.41 1604.95 37.02 o -1 5 1 9187.48 8745.42 110.16 o 0 5 1 286.30 268.13 18.54 o 1 5 1 806.75 867.52 22.36 o 2 5 1 12.57 6.44 19.24 o 3 5 1 6759.25 6718.30 113.06 o 4 5 1 2018.08 2057.99 64.88 o 5 5 1 2442.38 2387.79 65.84 o 6 5 1 1534.92 1477.96 55.71 o -6 6 1 33.56 53.90 34.35 o -5 6 1 4122.98 3996.34 93.20 o -4 6 1 438.45 508.47 38.22 o -3 6 1 5974.71 5935.01 117.22 o -2 6 1 1580.65 1786.47 57.96 o -1 6 1 695.92 613.73 30.13 o 0 6 1 47.38 259.13 53.85 o 1 6 1 2317.08 2183.20 36.80 o 2 6 1 5170.82 5128.24 90.40 o 3 6 1 3445.76 3466.54 73.01 o 4 6 1 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