#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2100296.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_2100296_Fobs loop_ _publ_author_name 'Hao, Xiang' 'Parkin, Sean' 'Brock, Carolyn Pratt' _publ_section_title ; Three modulation patterns in four related [M(H~2~O)~2~(15-crown-5)](NO~3~)~2~ structures ; _journal_coeditor_code BM5026 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 675 _journal_page_last 688 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.773 _cell_angle_gamma 90.000 _cell_length_a 14.6008 _cell_length_b 14.1823 _cell_length_c 26.2414 _exptl_crystal_F_000 2568.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bm5026k02169sup6.hkl _[local]_cod_data_source_block k02169 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k02169 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 566.48 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 2.49 9.95 9.95 o 2 0 0 65216.32 58219.05 825.73 o 3 0 0 8.55 19.90 9.95 o 4 0 0 128844.37 110518.69 1512.18 o 5 0 0 111.47 109.43 19.90 o 6 0 0 7225.08 7033.64 159.18 o 7 0 0 1386.41 1422.65 69.64 o 8 0 0 1511.23 1790.74 79.59 o 9 0 0 2987.68 3054.21 109.43 o 10 0 0 5392.20 5571.20 169.13 o 11 0 0 15.96 69.64 59.69 o 12 0 0 4720.94 5123.51 179.07 o 13 0 0 73.37 -39.79 89.54 o 14 0 0 1556.99 1601.72 119.38 o 15 0 0 67.47 129.33 99.49 o 16 0 0 178.53 129.33 119.38 o 17 0 0 3.12 -218.87 218.87 o 1 1 0 0.60 45.32 7.03 o 2 1 0 31112.89 32382.44 731.22 o 3 1 0 81.92 58.27 14.92 o 4 1 0 192.96 265.98 24.87 o 5 1 0 17.54 21.89 16.56 o 6 1 0 45831.02 47240.20 585.85 o 7 1 0 714.54 706.35 38.21 o 8 1 0 1177.61 1047.50 45.32 o 9 1 0 94.47 89.54 35.17 o 10 1 0 2153.80 2298.51 77.38 o 11 1 0 128.05 64.67 44.77 o 12 1 0 1224.03 1262.47 69.30 o 13 1 0 47.02 -15.22 59.49 o 14 1 0 23.41 79.59 70.35 o 15 1 0 5.18 -8.14 76.43 o 16 1 0 10.97 39.79 98.49 o 17 1 0 0.42 -129.33 161.34 o 0 2 0 108030.83 84722.29 1283.13 o 1 2 0 17.74 19.90 7.03 o 2 2 0 152528.23 124525.16 1304.47 o 3 2 0 288.76 253.79 14.07 o 4 2 0 3909.61 3950.16 74.61 o 5 2 0 5.87 5.97 16.56 o 6 2 0 22168.66 22774.58 309.53 o 7 2 0 2157.11 2154.12 54.97 o 8 2 0 19412.55 20309.90 298.59 o 9 2 0 631.83 629.03 79.59 o 10 2 0 39.65 14.54 45.32 o 11 2 0 59.17 14.92 42.21 o 12 2 0 269.16 179.07 54.97 o 13 2 0 0.17 -56.28 56.28 o 14 2 0 234.14 129.33 63.31 o 15 2 0 15.01 -52.32 94.77 o 16 2 0 1224.91 1114.38 238.77 o 17 2 0 0.58 -144.08 144.08 o 1 3 0 255.75 240.82 8.90 o 2 3 0 161342.48 141761.25 1608.69 o 3 3 0 138.38 124.56 14.07 o 4 3 0 9875.69 9323.38 293.48 o 5 3 0 459.91 451.22 39.79 o 6 3 0 24770.00 26683.63 577.02 o 7 3 0 1121.53 1169.99 42.21 o 8 3 0 10739.57 10744.79 204.01 o 9 3 0 36.24 45.22 38.21 o 10 3 0 1156.84 1270.42 64.37 o 11 3 0 451.00 562.16 62.15 o 12 3 0 3414.73 3309.59 115.91 o 13 3 0 21.78 13.46 59.69 o 14 3 0 1036.69 679.75 159.18 o 15 3 0 16.56 63.01 104.82 o 16 3 0 82.81 196.26 108.44 o 0 4 0 52592.98 49892.66 756.26 o 1 4 0 29.54 29.85 14.07 o 2 4 0 10570.04 10625.08 194.00 o 3 4 0 5.12 -4.97 14.92 o 4 4 0 21419.01 20100.29 283.11 o 5 4 0 1292.24 1373.38 69.64 o 6 4 0 1383.31 1535.38 45.32 o 7 4 0 1161.75 1241.29 74.61 o 8 4 0 24008.07 24439.10 785.94 o 9 4 0 412.98 399.18 49.67 o 10 4 0 3124.88 2868.37 90.64 o 11 4 0 497.75 535.98 59.49 o 12 4 0 1322.25 1173.93 78.85 o 13 4 0 8.39 11.54 86.05 o 14 4 0 772.30 754.05 107.51 o 15 4 0 7.71 44.06 95.51 o 16 4 0 347.83 484.07 121.76 o 1 5 0 1.01 14.92 14.92 o 2 5 0 2812.15 2577.20 99.49 o 3 5 0 203.98 194.12 21.10 o 4 5 0 547.33 492.60 23.88 o 5 5 0 1341.27 1453.26 54.72 o 6 5 0 998.25 967.59 47.75 o 7 5 0 173.58 212.91 31.07 o 8 5 0 2111.77 2012.13 89.54 o 9 5 0 236.29 229.08 69.64 o 10 5 0 681.71 629.71 59.49 o 11 5 0 4.05 12.87 124.36 o 12 5 0 24.22 -65.38 74.61 o 13 5 0 23.27 -18.09 76.43 o 14 5 0 2.80 90.53 104.46 o 15 5 0 0.07 64.04 111.90 o 16 5 0 65.33 -104.27 152.13 o 0 6 0 11613.32 12354.27 264.89 o 1 6 0 120.81 108.98 24.87 o 2 6 0 208.81 222.07 23.88 o 3 6 0 226.76 244.65 21.10 o 4 6 0 5336.50 4997.04 119.38 o 5 6 0 504.56 526.80 34.82 o 6 6 0 11187.80 10065.45 263.64 o 7 6 0 49.84 -4.97 74.61 o 8 6 0 5316.28 4929.69 159.18 o 9 6 0 442.68 384.30 52.41 o 10 6 0 799.74 645.91 79.59 o 11 6 0 259.22 222.33 80.67 o 12 6 0 0.05 41.29 69.30 o 13 6 0 48.22 -6.89 90.64 o 14 6 0 1083.87 1352.55 213.89 o 15 6 0 1.42 45.94 117.13 o 16 6 0 281.95 359.68 194.85 o 1 7 0 85.42 66.32 31.07 o 2 7 0 2825.37 3072.89 78.85 o 3 7 0 242.99 221.11 49.74 o 4 7 0 5755.48 5650.86 112.56 o 5 7 0 174.78 197.19 28.14 o 6 7 0 861.34 852.81 42.18 o 7 7 0 53.87 83.57 54.72 o 8 7 0 584.74 619.74 47.75 o 9 7 0 240.23 198.97 45.32 o 10 7 0 1954.15 2116.67 124.36 o 11 7 0 74.55 38.37 73.61 o 12 7 0 17.10 9.15 87.72 o 13 7 0 149.02 208.92 112.56 o 14 7 0 674.40 591.55 137.04 o 15 7 0 0.17 -93.47 198.97 o 0 8 0 26171.09 26337.21 696.39 o 1 8 0 124.72 134.31 35.17 o 2 8 0 9801.38 9298.28 457.63 o 3 8 0 15.43 10.85 64.67 o 4 8 0 16.29 -28.14 28.14 o 5 8 0 183.78 181.29 35.17 o 6 8 0 286.45 289.68 34.55 o 7 8 0 12.67 15.38 38.21 o 8 8 0 694.18 636.24 76.43 o 9 8 0 4.73 -19.90 63.31 o 10 8 0 1918.07 1892.79 119.59 o 11 8 0 25.01 51.52 97.73 o 12 8 0 2652.14 2574.73 353.17 o 13 8 0 9.36 36.18 203.95 o 14 8 0 227.19 338.89 156.41 o 15 8 0 14.48 -9.53 147.14 o 1 9 0 161.08 84.95 45.32 o 2 9 0 1140.42 976.88 62.15 o 3 9 0 69.86 76.88 38.21 o 4 9 0 5671.25 5962.45 140.69 o 5 9 0 10.98 8.14 38.21 o 6 9 0 834.50 885.87 56.28 o 7 9 0 141.61 124.36 64.67 o 8 9 0 399.49 317.70 73.61 o 9 9 0 2.37 -51.91 80.67 o 10 9 0 205.01 316.36 102.74 o 11 9 0 44.33 29.85 84.42 o 12 9 0 58.87 -78.35 139.28 o 13 9 0 47.61 108.53 114.64 o 14 9 0 143.03 71.06 145.73 o 0 10 0 48169.14 50038.43 1397.42 o 1 10 0 0.10 -42.86 94.51 o 2 10 0 1246.66 1138.96 73.61 o 3 10 0 0.71 -39.79 42.21 o 4 10 0 1363.50 1403.89 66.55 o 5 10 0 2.06 -59.69 59.69 o 6 10 0 2415.03 2233.34 154.20 o 7 10 0 18.77 61.68 134.31 o 8 10 0 666.47 648.49 117.13 o 9 10 0 87.64 203.56 90.64 o 10 10 0 1190.24 1404.11 140.17 o 11 10 0 10.86 -9.04 114.64 o 12 10 0 3442.35 3878.21 233.79 o 13 10 0 11.04 -13.34 154.28 o 1 11 0 1115.27 1069.69 213.89 o 2 11 0 689.67 630.34 64.37 o 3 11 0 5.14 -11.81 54.97 o 4 11 0 3.00 44.51 64.67 o 5 11 0 8.87 4.33 99.49 o 6 11 0 3577.93 3014.81 273.59 o 7 11 0 0.88 35.81 82.78 o 8 11 0 266.32 170.93 115.91 o 9 11 0 14.29 28.74 93.22 o 10 11 0 4.28 171.55 138.01 o 11 11 0 11.87 113.01 133.83 o 12 11 0 679.57 815.78 138.60 o 13 11 0 0.58 -129.52 182.50 o 0 12 0 404.06 583.88 114.64 o 1 12 0 118.74 111.78 59.49 o 2 12 0 4430.62 4357.74 152.62 o 3 12 0 57.99 23.63 76.78 o 4 12 0 1297.33 1174.50 117.13 o 5 12 0 75.45 -43.94 83.54 o 6 12 0 4251.28 4885.63 482.51 o 7 12 0 42.10 12.69 101.82 o 8 12 0 5025.41 5041.88 303.43 o 9 12 0 106.10 186.31 108.44 o 10 12 0 168.29 337.40 258.66 o 11 12 0 0.30 -89.76 154.28 o 12 12 0 254.09 419.17 157.23 o 1 13 0 419.46 464.14 93.22 o 2 13 0 198.33 25.03 100.94 o 3 13 0 67.17 173.55 119.38 o 4 13 0 291.90 242.46 129.33 o 5 13 0 21.54 17.15 100.38 o 6 13 0 15.28 -101.73 104.85 o 7 13 0 20.31 -19.58 107.51 o 8 13 0 1851.81 2152.77 223.84 o 9 13 0 3.42 -41.14 139.28 o 10 13 0 10.67 -136.01 136.01 o 0 14 0 166.14 69.64 198.97 o 1 14 0 129.55 193.54 114.64 o 2 14 0 2650.04 2307.09 228.82 o 3 14 0 70.45 155.20 194.00 o 4 14 0 5827.90 6585.70 820.76 o 5 14 0 0.00 -104.82 104.82 o 6 14 0 803.26 934.52 213.89 o 7 14 0 0.14 4.42 124.30 o 8 14 0 1177.64 1105.90 189.02 o 9 14 0 1.59 -11.61 121.43 o 1 15 0 10.34 -99.49 159.18 o 2 15 0 992.68 984.91 248.71 o 3 15 0 31.92 144.84 117.13 o 4 15 0 105.73 226.83 122.96 o 5 15 0 0.87 -1.39 151.12 o 6 15 0 240.42 117.84 152.62 o 7 15 0 23.62 -130.45 130.45 o 0 16 0 1053.24 1333.11 427.79 o 1 16 0 0.46 69.64 258.66 o 2 16 0 486.42 865.53 318.35 o 3 16 0 29.22 159.54 193.36 o 4 16 0 1278.81 1137.32 234.95 o 5 16 0 5.15 -88.57 238.77 o -17 1 1 7.33 60.30 213.89 o -16 1 1 2.29 179.07 139.28 o -15 1 1 23.77 104.01 76.43 o -14 1 1 31.98 39.79 99.49 o -13 1 1 664.85 780.37 159.18 o -12 1 1 3.11 -45.32 45.32 o -11 1 1 58.43 61.99 45.32 o -10 1 1 11.91 28.04 38.21 o -9 1 1 5553.86 6075.51 228.82 o -8 1 1 83.50 53.06 31.07 o -7 1 1 1924.95 1963.10 79.59 o -6 1 1 1.66 -24.87 24.87 o -5 1 1 380.43 380.40 29.85 o -4 1 1 3.61 -4.97 14.07 o -3 1 1 137.43 121.50 8.90 o -2 1 1 3.80 14.92 7.03 o -1 1 1 41.29 39.79 7.03 o 0 1 1 0.08 4.97 7.03 o 1 1 1 271.66 274.40 14.92 o 2 1 1 1.70 0.00 9.95 o 3 1 1 108.85 122.70 24.87 o 4 1 1 11.50 9.95 14.07 o 5 1 1 5923.91 5772.95 83.54 o 6 1 1 2.69 21.32 23.88 o 7 1 1 7500.68 7713.42 124.30 o 8 1 1 38.06 64.67 35.17 o 9 1 1 11072.91 11649.91 189.94 o 10 1 1 47.57 40.62 40.48 o 11 1 1 452.67 559.61 52.41 o 12 1 1 2.26 -11.94 52.41 o 13 1 1 656.32 555.88 73.61 o 14 1 1 33.04 -54.72 63.31 o 15 1 1 31.68 84.80 73.61 o 16 1 1 0.24 -58.90 104.46 o 17 1 1 17.41 -77.51 151.12 o -17 2 1 4.82 -30.89 133.10 o -16 2 1 4.41 -75.07 159.18 o -15 2 1 61.14 -73.61 73.61 o -14 2 1 4.50 -9.95 63.31 o -13 2 1 1.15 -34.82 63.31 o -12 2 1 6.06 32.91 45.32 o -11 2 1 6.98 24.87 54.72 o -10 2 1 0.16 -47.03 64.67 o -9 2 1 1493.60 1534.33 62.15 o -8 2 1 31.58 18.79 31.07 o -7 2 1 2835.77 2782.63 74.61 o -6 2 1 64.85 79.59 21.10 o -5 2 1 39.65 44.77 14.07 o -4 2 1 3.52 -6.63 8.90 o -3 2 1 48.27 66.32 19.90 o -2 2 1 3.50 0.00 9.95 o -1 2 1 95.56 90.64 9.95 o 0 2 1 4.80 0.00 7.03 o 1 2 1 0.78 4.97 7.03 o 2 2 1 25.13 34.37 9.95 o 3 2 1 653.31 711.64 21.10 o 4 2 1 5.05 4.97 14.92 o 5 2 1 1175.11 1149.60 35.17 o 6 2 1 149.15 155.98 23.88 o 7 2 1 909.74 937.13 69.64 o 8 2 1 160.10 186.70 31.07 o 9 2 1 324.63 362.87 54.72 o 10 2 1 30.16 10.85 38.21 o 11 2 1 2776.47 2910.45 139.28 o 12 2 1 141.04 54.72 49.24 o 13 2 1 91.78 72.57 59.49 o 14 2 1 1.65 -21.07 59.49 o 15 2 1 250.88 385.25 100.38 o 16 2 1 4.01 128.71 111.90 o 17 2 1 33.73 -12.10 130.00 o -17 3 1 90.76 301.39 174.37 o -16 3 1 0.04 -7.52 139.37 o -15 3 1 11.87 225.50 94.77 o -14 3 1 0.12 27.55 84.36 o -13 3 1 220.29 223.84 63.31 o -12 3 1 19.68 17.91 66.22 o -11 3 1 1737.08 1858.97 71.63 o -10 3 1 23.50 64.21 38.21 o -9 3 1 2104.34 2009.86 69.30 o -8 3 1 0.94 -19.90 59.69 o -7 3 1 5303.92 5742.96 104.82 o -6 3 1 8.90 14.92 21.10 o -5 3 1 111.75 111.92 16.56 o -4 3 1 0.27 7.96 16.56 o -3 3 1 2015.23 1848.85 31.07 o -2 3 1 23.55 26.53 8.90 o -1 3 1 360.71 349.34 19.90 o 0 3 1 4.45 4.97 7.03 o 1 3 1 718.42 721.58 14.92 o 2 3 1 30.43 24.87 7.03 o 3 3 1 299.80 281.70 16.56 o 4 3 1 38.35 31.84 16.56 o 5 3 1 2771.25 2670.48 59.69 o 6 3 1 0.33 -5.68 39.79 o 7 3 1 1523.61 1636.10 124.36 o 8 3 1 20.06 14.92 35.17 o 9 3 1 162.56 74.61 42.21 o 10 3 1 1.59 13.77 45.32 o 11 3 1 24.44 87.55 109.43 o 12 3 1 25.35 -54.97 54.97 o 13 3 1 116.82 185.88 66.55 o 14 3 1 1.56 30.28 80.67 o 15 3 1 159.66 201.81 99.49 o 16 3 1 17.46 175.92 123.65 o -16 4 1 0.04 -46.49 136.53 o -15 4 1 124.94 123.65 95.51 o -14 4 1 6.11 44.77 98.49 o -13 4 1 1.76 -59.69 77.38 o -12 4 1 8.68 24.87 56.28 o -11 4 1 117.49 174.02 94.51 o -10 4 1 1.34 -40.48 40.48 o -9 4 1 192.82 196.86 45.32 o -8 4 1 33.52 14.92 28.14 o -7 4 1 1408.62 1607.89 64.67 o -6 4 1 2.08 -17.80 17.80 o -5 4 1 6776.40 7267.22 112.13 o -4 4 1 9.12 1.99 16.56 o -3 4 1 1333.40 1313.21 31.07 o -2 4 1 15.37 46.68 24.87 o -1 4 1 3180.11 3300.30 45.32 o 0 4 1 5.31 9.95 14.07 o 1 4 1 3.87 9.95 14.07 o 2 4 1 0.13 0.00 14.07 o 3 4 1 1157.94 1114.24 28.14 o 4 4 1 15.95 23.88 16.56 o 5 4 1 3583.83 3594.22 73.61 o 6 4 1 3.85 8.53 24.87 o 7 4 1 1435.47 1502.44 114.41 o 8 4 1 14.45 -9.95 31.07 o 9 4 1 1046.54 1081.18 59.49 o 10 4 1 19.41 31.84 49.67 o 11 4 1 1457.14 1339.00 76.43 o 12 4 1 34.29 28.68 59.49 o 13 4 1 148.64 268.61 98.49 o 14 4 1 22.15 -71.94 99.49 o 15 4 1 20.11 2.76 117.51 o 16 4 1 0.23 115.62 144.57 o -16 5 1 0.22 51.89 167.23 o -15 5 1 151.39 216.09 148.20 o -14 5 1 3.46 -34.82 91.45 o -13 5 1 18.80 -55.50 64.37 o -12 5 1 0.15 -59.49 59.49 o -11 5 1 1439.11 1356.71 80.67 o -10 5 1 43.21 23.72 45.32 o -9 5 1 5463.46 5381.51 118.97 o -8 5 1 44.96 13.26 40.48 o -7 5 1 1476.75 1647.73 54.97 o -6 5 1 0.00 -23.88 23.88 o -5 5 1 3757.84 4110.58 76.43 o -4 5 1 3.97 13.93 16.56 o -3 5 1 160.73 185.65 16.56 o -2 5 1 0.02 0.00 14.07 o -1 5 1 330.26 309.35 29.85 o 0 5 1 0.97 19.90 14.07 o 1 5 1 1152.61 1144.86 35.17 o 2 5 1 2.93 -4.97 14.07 o 3 5 1 29.81 54.72 14.07 o 4 5 1 56.02 0.00 49.74 o 5 5 1 2292.87 2475.85 84.56 o 6 5 1 0.00 4.26 29.85 o 7 5 1 163.88 43.41 38.21 o 8 5 1 62.50 28.04 38.21 o 9 5 1 2129.72 2183.50 76.43 o 10 5 1 2.56 -27.00 89.54 o 11 5 1 267.39 288.09 59.49 o 12 5 1 38.14 51.33 87.72 o 13 5 1 58.30 226.61 119.38 o 14 5 1 0.15 -24.87 91.45 o 15 5 1 12.10 12.57 131.45 o 16 5 1 0.03 -63.56 126.04 o -16 6 1 0.76 -159.87 288.51 o -15 6 1 33.38 17.28 139.28 o -14 6 1 4.44 42.09 88.25 o -13 6 1 453.55 359.25 93.22 o -12 6 1 0.45 -57.10 80.67 o -11 6 1 598.20 623.74 70.35 o -10 6 1 0.01 64.96 57.05 o -9 6 1 1327.12 1312.49 74.61 o -8 6 1 18.91 43.77 33.11 o -7 6 1 43.74 45.76 27.43 o -6 6 1 4.35 46.01 25.59 o -5 6 1 746.21 874.13 34.82 o -4 6 1 0.09 -29.85 29.85 o -3 6 1 911.37 885.80 59.69 o -2 6 1 2.87 -21.10 21.10 o -1 6 1 1269.86 1308.26 42.21 o 0 6 1 0.04 3.98 16.56 o 1 6 1 470.54 467.79 28.14 o 2 6 1 0.16 7.96 16.56 o 3 6 1 219.35 229.25 21.10 o 4 6 1 33.53 9.95 29.85 o 5 6 1 4817.67 5149.43 134.31 o 6 6 1 111.24 87.15 44.77 o 7 6 1 299.78 283.15 79.59 o 8 6 1 0.09 -19.90 59.69 o 9 6 1 1194.82 1243.56 62.15 o 10 6 1 2.78 9.95 53.39 o 11 6 1 171.32 112.92 69.30 o 12 6 1 26.73 69.64 77.38 o 13 6 1 94.60 162.29 111.90 o 14 6 1 21.64 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