#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180983 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/63/2206338.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_2206338_Fobs loop_ _publ_author_name 'Visser, Hendrik G.' 'Purcell, Walter' 'Cloete, Nicoline' 'Muller, Alfred' _publ_section_title ; Caesium bis[N-(carbamoylmethyl)iminodiacetato]chromate(III) dihydrate ; _journal_coeditor_code BD6007 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1668 _journal_page_last m1670 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.516 _cell_angle_gamma 90.000 _cell_length_a 9.1471 _cell_length_b 12.1267 _cell_length_c 17.4750 _exptl_crystal_F_000 1180.00 _reflns_d_resolution_high 0.7496 _cod_data_source_file bd6007Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2m_hv2_a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.72 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 2114.07 1925.39 32.42 o 4 0 0 6696.56 6920.20 85.03 o 6 0 0 35634.50 34917.40 461.31 o 8 0 0 1061.20 980.08 65.56 o 10 0 0 1499.89 1671.08 94.51 o 12 0 0 58.79 -17.16 60.48 o 1 1 0 19864.78 20611.20 311.48 o 2 1 0 13681.19 14514.32 135.66 o 3 1 0 58.48 26.45 4.83 o 4 1 0 21417.71 21524.75 218.63 o 5 1 0 154.84 108.07 8.91 o 6 1 0 7836.08 7564.82 76.68 o 7 1 0 1257.27 1219.25 30.31 o 8 1 0 1278.90 1261.43 50.88 o 9 1 0 240.21 292.69 34.43 o 10 1 0 783.22 875.45 53.00 o 11 1 0 19.80 54.85 37.24 o 12 1 0 94.38 194.08 46.84 o 0 2 0 277.44 291.84 16.73 o 1 2 0 12177.11 12537.50 182.53 o 2 2 0 13192.08 13339.04 178.46 o 3 2 0 18.21 14.07 13.64 o 4 2 0 836.10 807.08 19.94 o 5 2 0 5528.35 5802.62 68.76 o 6 2 0 288.83 276.70 15.67 o 7 2 0 21.00 29.90 13.09 o 8 2 0 12440.93 12129.98 197.84 o 9 2 0 292.67 289.67 34.79 o 10 2 0 4.67 7.30 30.94 o 11 2 0 59.27 52.22 36.76 o 12 2 0 463.18 377.75 75.91 o 1 3 0 11196.38 11602.95 110.33 o 2 3 0 817.26 689.69 17.45 o 3 3 0 10818.19 11399.30 169.13 o 4 3 0 5135.43 4723.46 65.70 o 5 3 0 8799.26 8536.72 94.04 o 6 3 0 4137.59 4039.35 56.58 o 7 3 0 2685.68 2778.12 47.50 o 8 3 0 111.09 140.18 25.86 o 9 3 0 426.16 411.88 56.03 o 10 3 0 435.79 499.20 44.63 o 11 3 0 999.00 1058.94 63.64 o 0 4 0 85922.80 80980.36 1025.78 o 1 4 0 13620.82 14399.60 136.30 o 2 4 0 3000.83 3700.41 44.83 o 3 4 0 7420.43 7731.35 94.20 o 4 4 0 10721.05 11357.44 167.78 o 5 4 0 3013.41 3014.83 52.00 o 6 4 0 12022.04 11903.46 128.31 o 7 4 0 1556.70 1585.27 36.64 o 8 4 0 55.77 63.23 19.46 o 9 4 0 1393.91 1304.93 66.57 o 10 4 0 3034.56 3106.40 90.56 o 11 4 0 19.74 -5.30 38.42 o 1 5 0 326.72 484.15 14.35 o 2 5 0 2463.43 2288.70 32.41 o 3 5 0 6507.86 5884.78 81.06 o 4 5 0 14269.92 14878.97 171.57 o 5 5 0 1821.32 2052.26 42.43 o 6 5 0 2765.08 2621.21 55.31 o 7 5 0 4043.64 4215.15 63.07 o 8 5 0 1682.38 1629.14 62.55 o 9 5 0 118.72 149.75 31.64 o 10 5 0 18.80 -18.38 32.89 o 11 5 0 17.39 10.60 39.44 o 0 6 0 435.81 515.24 22.40 o 1 6 0 9226.95 9306.89 94.53 o 2 6 0 15005.57 15320.26 149.36 o 3 6 0 1146.77 1206.33 25.86 o 4 6 0 2532.87 2573.65 40.66 o 5 6 0 37.73 69.61 12.42 o 6 6 0 1455.21 1582.31 48.46 o 7 6 0 2011.52 1982.70 42.25 o 8 6 0 2542.50 2523.53 58.66 o 9 6 0 339.73 471.57 41.94 o 10 6 0 121.02 161.19 48.60 o 11 6 0 11.84 42.53 41.77 o 1 7 0 3333.95 3351.30 58.29 o 2 7 0 37.71 112.96 20.68 o 3 7 0 2307.46 2233.83 44.18 o 4 7 0 1147.77 1247.37 29.44 o 5 7 0 6115.00 5981.42 75.82 o 6 7 0 672.17 589.44 33.34 o 7 7 0 129.82 141.67 25.94 o 8 7 0 95.07 117.40 32.96 o 9 7 0 1.61 -8.70 55.79 o 10 7 0 325.31 464.79 68.63 o 0 8 0 2203.36 1868.37 43.66 o 1 8 0 11321.30 11331.64 115.91 o 2 8 0 270.89 297.01 15.72 o 3 8 0 41.91 54.30 13.79 o 4 8 0 3595.13 3760.17 64.61 o 5 8 0 14.50 14.35 16.41 o 6 8 0 1148.29 1102.17 52.96 o 7 8 0 2218.67 2347.68 56.11 o 8 8 0 33.28 25.06 29.20 o 9 8 0 361.80 346.31 57.89 o 10 8 0 440.77 423.95 68.82 o 1 9 0 676.73 711.08 39.01 o 2 9 0 1746.30 1806.70 54.38 o 3 9 0 9583.80 8925.79 175.65 o 4 9 0 188.67 207.69 45.43 o 5 9 0 753.70 859.38 59.80 o 6 9 0 308.18 294.92 25.45 o 7 9 0 4931.27 5072.92 95.02 o 8 9 0 0.62 -9.96 31.84 o 9 9 0 158.93 212.50 57.13 o 10 9 0 37.28 65.18 62.69 o 0 10 0 313.16 385.32 43.23 o 1 10 0 4004.42 3881.15 86.55 o 2 10 0 987.06 986.00 44.02 o 3 10 0 3053.98 2974.63 75.91 o 4 10 0 165.43 150.65 37.96 o 5 10 0 343.43 354.03 52.81 o 6 10 0 1162.73 1193.71 103.90 o 7 10 0 1541.27 1661.59 64.82 o 8 10 0 1015.12 1104.50 82.24 o 9 10 0 826.44 944.91 89.53 o 1 11 0 749.46 745.29 41.78 o 2 11 0 212.70 229.20 50.37 o 3 11 0 2777.48 2546.24 72.99 o 4 11 0 10.02 -10.71 24.94 o 5 11 0 3630.06 3694.81 93.54 o 6 11 0 133.32 199.38 34.24 o 7 11 0 90.03 111.09 51.95 o 8 11 0 16.23 10.64 52.91 o 0 12 0 1009.71 937.81 66.81 o 1 12 0 1964.72 1953.34 104.33 o 2 12 0 1252.44 1193.76 53.14 o 3 12 0 680.08 633.38 43.78 o 4 12 0 84.79 86.07 62.97 o 5 12 0 200.95 233.42 52.81 o 6 12 0 241.10 216.82 36.75 o 7 12 0 641.99 695.31 77.16 o 8 12 0 455.98 447.24 73.90 o 1 13 0 20.31 -6.81 27.45 o 2 13 0 188.98 78.80 76.63 o 3 13 0 4274.71 3865.83 101.24 o 4 13 0 41.49 32.04 32.02 o 5 13 0 240.39 231.36 39.48 o 6 13 0 127.08 127.11 44.81 o 7 13 0 384.38 355.80 74.29 o 0 14 0 1147.26 1125.78 81.67 o 1 14 0 2157.87 2035.14 74.62 o 2 14 0 20.36 89.92 32.99 o 3 14 0 197.27 142.06 36.70 o 4 14 0 6.09 20.65 36.83 o 5 14 0 63.91 88.97 41.26 o 6 14 0 249.25 281.46 48.64 o 1 15 0 422.52 357.36 43.95 o 2 15 0 246.77 217.99 46.30 o 3 15 0 451.78 485.31 92.98 o 4 15 0 325.77 320.21 48.06 o 0 16 0 501.59 508.78 72.66 o 1 16 0 274.37 306.53 65.08 o -11 0 1 778.43 885.48 83.68 o -9 0 1 803.46 877.04 69.59 o -7 0 1 24.80 28.82 18.25 o -5 0 1 10761.12 10728.21 153.02 o -3 0 1 40621.80 39893.51 417.79 o -1 0 1 20465.57 20808.81 271.90 o 1 0 1 360.10 401.70 12.49 o 3 0 1 21886.96 21739.61 309.17 o 5 0 1 8826.06 8912.94 108.93 o 7 0 1 5133.83 4827.29 137.83 o 9 0 1 156.10 90.68 41.60 o 11 0 1 48.03 49.94 54.54 o -12 1 1 6.48 17.43 43.75 o -11 1 1 23.29 19.23 37.13 o -10 1 1 21.03 10.89 30.36 o -9 1 1 3304.72 3267.52 124.18 o -8 1 1 97.18 47.27 34.08 o -7 1 1 5600.17 5547.38 63.26 o -6 1 1 257.68 243.95 13.03 o -5 1 1 4047.22 3990.51 45.65 o -4 1 1 7.35 16.91 6.08 o -3 1 1 454.59 558.92 16.16 o -2 1 1 382.61 396.90 9.54 o -1 1 1 16793.94 17337.10 168.22 o 0 1 1 658.00 600.09 21.52 o 1 1 1 21696.61 22077.56 233.46 o 2 1 1 1056.41 1106.96 20.88 o 3 1 1 24100.98 23935.48 228.18 o 4 1 1 0.29 1.71 7.22 o 5 1 1 1069.71 1228.11 22.01 o 6 1 1 0.21 2.77 8.96 o 7 1 1 1291.56 1291.58 31.29 o 8 1 1 68.38 90.62 24.46 o 9 1 1 1989.17 2120.90 102.47 o 10 1 1 1.64 -41.46 30.05 o 11 1 1 899.58 993.27 60.19 o 12 1 1 18.79 -15.95 43.58 o -12 2 1 6.75 182.50 65.28 o -11 2 1 583.21 633.01 51.37 o -10 2 1 300.14 372.59 40.55 o -9 2 1 351.17 517.07 40.69 o -8 2 1 13.95 70.42 26.67 o -7 2 1 369.00 356.31 19.91 o -6 2 1 57.29 59.98 13.27 o -5 2 1 7269.02 7260.52 81.39 o -4 2 1 1292.64 1329.94 24.96 o -3 2 1 33973.20 33825.00 308.62 o -2 2 1 532.80 667.18 16.17 o -1 2 1 15603.78 15680.73 145.36 o 0 2 1 1922.21 1960.68 32.31 o 1 2 1 745.96 731.47 15.63 o 2 2 1 22.23 35.68 15.57 o 3 2 1 16482.17 16187.25 178.59 o 4 2 1 152.61 152.83 12.41 o 5 2 1 9244.30 9238.30 99.59 o 6 2 1 1858.57 1870.30 35.23 o 7 2 1 4449.17 4200.78 70.45 o 8 2 1 20.23 37.95 23.38 o 9 2 1 168.99 162.46 33.69 o 10 2 1 19.70 -22.75 30.94 o 11 2 1 43.47 21.27 38.05 o -11 3 1 0.15 93.69 39.18 o -10 3 1 325.69 297.82 38.28 o -9 3 1 2460.85 2524.42 99.30 o -8 3 1 215.88 239.91 22.78 o -7 3 1 1411.30 1392.27 33.39 o -6 3 1 3285.04 3202.31 48.37 o -5 3 1 4094.77 3829.08 51.43 o -4 3 1 25.69 30.19 8.02 o -3 3 1 464.75 499.84 17.80 o -2 3 1 66.01 62.39 5.97 o -1 3 1 4902.99 4950.18 56.56 o 0 3 1 3747.98 3622.89 46.64 o 1 3 1 17551.51 18114.70 193.22 o 2 3 1 5962.98 6344.04 76.24 o 3 3 1 15850.96 16050.38 177.99 o 4 3 1 391.52 420.89 19.79 o 5 3 1 2316.73 2493.97 46.47 o 6 3 1 0.66 0.02 11.24 o 7 3 1 1825.09 1872.33 38.38 o 8 3 1 692.18 707.91 42.22 o 9 3 1 1160.56 1142.35 106.40 o 10 3 1 67.36 53.84 33.84 o 11 3 1 898.20 929.27 61.70 o -11 4 1 471.15 544.70 51.95 o -10 4 1 76.68 119.95 34.00 o -9 4 1 418.29 436.70 39.31 o -8 4 1 255.48 269.70 24.30 o -7 4 1 25.79 6.24 13.80 o -6 4 1 2681.70 2630.49 44.02 o -5 4 1 2337.86 2444.32 39.39 o -4 4 1 2240.58 2234.36 40.36 o -3 4 1 16979.24 16618.76 181.79 o -2 4 1 7287.27 7394.78 113.79 o -1 4 1 6192.13 6416.81 65.67 o 0 4 1 149.68 167.62 18.69 o 1 4 1 1351.44 1374.55 21.18 o 2 4 1 504.50 639.97 21.83 o 3 4 1 3591.19 3240.14 57.75 o 4 4 1 4795.20 4581.43 66.29 o 5 4 1 7374.52 7248.03 97.18 o 6 4 1 1683.62 1701.55 49.16 o 7 4 1 2254.59 2206.84 42.78 o 8 4 1 856.22 874.51 42.92 o 9 4 1 223.02 212.12 41.98 o 10 4 1 5.04 18.32 32.65 o 11 4 1 69.18 93.20 40.41 o -11 5 1 277.52 281.30 85.07 o -10 5 1 237.15 251.54 38.93 o -9 5 1 530.58 490.89 41.48 o -8 5 1 658.59 726.45 35.08 o -7 5 1 4519.59 4440.83 64.74 o -6 5 1 3159.91 3104.51 49.47 o -5 5 1 1288.80 1313.71 29.01 o -4 5 1 50.01 47.44 14.73 o -3 5 1 85.74 97.46 16.34 o -2 5 1 1522.64 1542.81 27.49 o -1 5 1 10336.67 10118.53 100.00 o 0 5 1 20379.41 20791.15 194.51 o 1 5 1 7127.84 7479.62 77.20 o 2 5 1 10490.81 11116.87 111.48 o 3 5 1 6769.36 6721.04 106.36 o 4 5 1 293.01 271.27 16.42 o 5 5 1 15.25 22.92 12.89 o 6 5 1 0.77 17.61 14.88 o 7 5 1 2.69 3.98 14.52 o 8 5 1 1188.50 1128.76 40.51 o 9 5 1 899.06 930.61 51.09 o 10 5 1 565.78 666.22 51.78 o 11 5 1 155.55 175.02 66.90 o -11 6 1 8.13 23.27 41.60 o -10 6 1 607.40 712.24 54.52 o -9 6 1 92.81 152.93 32.96 o -8 6 1 57.65 81.10 21.74 o -7 6 1 303.42 271.70 33.22 o -6 6 1 140.29 157.57 14.40 o -5 6 1 2079.63 2037.24 37.19 o -4 6 1 9903.32 10172.04 108.51 o -3 6 1 11108.80 10531.59 108.87 o -2 6 1 1719.92 1670.15 27.91 o -1 6 1 4278.84 4408.07 50.75 o 0 6 1 9942.20 10073.36 100.98 o 1 6 1 253.11 260.06 15.20 o 2 6 1 1671.48 1573.16 28.09 o 3 6 1 4180.09 4104.23 53.14 o 4 6 1 935.54 877.31 35.08 o 5 6 1 2317.18 2142.81 44.91 o 6 6 1 8192.11 8309.35 114.59 o 7 6 1 1627.83 1674.92 39.19 o 8 6 1 490.12 503.64 26.16 o 9 6 1 47.22 27.64 29.99 o 10 6 1 7.75 59.94 35.34 o 11 6 1 36.35 74.97 43.87 o -10 7 1 353.04 305.38 59.81 o -9 7 1 581.11 578.53 44.46 o -8 7 1 1634.41 1600.85 97.83 o -7 7 1 297.99 269.07 20.84 o -6 7 1 3259.44 3187.69 51.67 o -5 7 1 956.29 1001.76 28.28 o -4 7 1 506.68 533.53 21.32 o -3 7 1 1737.88 1824.59 32.55 o -2 7 1 20.10 32.20 8.97 o -1 7 1 485.79 609.57 23.11 o 0 7 1 6905.65 6677.00 72.21 o 1 7 1 7002.92 7164.18 77.73 o 2 7 1 7813.26 8210.12 88.93 o 3 7 1 1239.52 1252.01 29.31 o 4 7 1 1949.69 1962.50 37.04 o 5 7 1 1017.99 1055.72 34.58 o 6 7 1 59.65 47.41 15.23 o 7 7 1 278.39 322.41 22.20 o 8 7 1 684.13 733.84 33.27 o 9 7 1 493.83 433.25 44.67 o 10 7 1 214.74 220.23 41.10 o -10 8 1 71.27 76.87 57.80 o -9 8 1 1.81 -17.40 42.80 o -8 8 1 675.29 696.28 48.64 o -7 8 1 0.28 -10.89 20.55 o -6 8 1 2442.52 2555.58 55.42 o -5 8 1 475.48 499.67 30.12 o -4 8 1 1314.03 1299.68 36.64 o -3 8 1 4.52 29.15 13.28 o -2 8 1 11933.81 11228.15 138.44 o -1 8 1 2304.38 2392.27 44.76 o 0 8 1 749.70 891.05 27.61 o 1 8 1 172.42 221.22 12.67 o 2 8 1 84.86 130.68 15.59 o 3 8 1 1496.00 1391.72 30.14 o 4 8 1 8052.80 7768.13 91.76 o 5 8 1 870.40 833.62 28.76 o 6 8 1 1216.79 1195.33 35.19 o 7 8 1 426.86 459.65 29.85 o 8 8 1 950.16 921.60 42.32 o 9 8 1 4.20 20.51 48.41 o 10 8 1 222.14 115.79 57.13 o -10 9 1 91.21 186.91 66.62 o -9 9 1 136.79 140.86 81.76 o -8 9 1 2040.68 2133.54 182.02 o -7 9 1 2196.73 2089.21 81.33 o -6 9 1 1616.53 1564.42 45.96 o -5 9 1 282.53 269.21 23.61 o -4 9 1 589.54 554.51 28.83 o -3 9 1 1189.08 1163.97 35.20 o -2 9 1 4831.39 4781.30 74.21 o -1 9 1 3480.18 3505.24 103.42 o 0 9 1 7384.67 7133.73 249.50 o 1 9 1 665.98 568.71 33.24 o 2 9 1 3732.77 3789.01 83.54 o 3 9 1 1454.65 1374.38 49.05 o 4 9 1 2809.71 2757.77 152.45 o 5 9 1 990.79 1062.34 37.95 o 6 9 1 159.65 152.46 23.35 o 7 9 1 843.26 858.37 40.40 o 8 9 1 454.60 475.44 42.23 o 9 9 1 273.11 175.50 56.26 o 10 9 1 1105.19 998.97 96.14 o -9 10 1 11.03 80.61 55.88 o -8 10 1 420.89 492.20 63.26 o -7 10 1 2.24 -28.66 46.20 o -6 10 1 9.73 20.59 26.95 o -5 10 1 274.43 261.20 30.91 o -4 10 1 5527.69 5525.79 112.49 o -3 10 1 842.98 725.18 52.14 o -2 10 1 4370.10 4010.15 88.86 o -1 10 1 62.85 90.67 20.54 o 0 10 1 4338.16 4141.54 94.61 o 1 10 1 31.52 44.27 20.23 o 2 10 1 2165.63 2141.67 63.03 o 3 10 1 7.96 16.27 21.63 o 4 10 1 2609.46 2498.66 86.65 o 5 10 1 516.47 582.62 54.01 o 6 10 1 5835.54 5905.83 124.15 o 7 10 1 56.67 77.06 37.48 o -8 11 1 1240.78 1298.79 95.95 o -7 11 1 627.63 693.20 72.27 o -6 11 1 1562.24 1567.02 63.37 o -5 11 1 165.24 194.69 31.57 o -4 11 1 1054.74 959.01 48.15 o -3 11 1 2.94 13.21 23.45 o -2 11 1 1705.76 1768.30 59.23 o -1 11 1 2.54 15.86 21.34 o 0 11 1 4748.22 4693.00 101.93 o 1 11 1 486.06 459.83 42.70 o 2 11 1 3161.59 3184.31 81.98 o 3 11 1 134.30 152.17 33.79 o 4 11 1 856.30 815.33 56.41 o 5 11 1 147.81 116.39 42.80 o 6 11 1 28.24 -7.42 31.09 o 7 11 1 240.89 238.46 48.26 o -8 12 1 840.10 830.27 91.06 o -7 12 1 0.85 -4.79 55.69 o -6 12 1 1793.06 1839.49 71.57 o -5 12 1 0.12 14.04 31.13 o -4 12 1 1052.54 962.28 52.08 o -3 12 1 158.66 181.28 44.00 o -2 12 1 6886.22 6794.03 204.55 o -1 12 1 539.31 599.70 61.11 o 0 12 1 194.57 105.14 26.05 o 1 12 1 115.75 92.02 26.37 o 2 12 1 445.06 439.34 37.14 o 3 12 1 56.27 97.50 27.75 o 4 12 1 3638.88 3639.49 96.20 o 5 12 1 9.54 31.64 42.89 o 6 12 1 33.90 20.43 34.32 o 7 12 1 22.01 42.24 39.16 o -6 13 1 741.59 773.63 67.72 o -5 13 1 1335.98 1192.82 61.86 o -4 13 1 2.22 -17.74 31.92 o -3 13 1 551.70 586.81 62.06 o -2 13 1 206.11 179.35 46.15 o -1 13 1 324.71 331.09 35.64 o 0 13 1 2463.73 2291.83 74.82 o 1 13 1 3726.48 3464.36 137.69 o 2 13 1 2019.19 1993.23 91.68 o 3 13 1 868.44 821.68 51.36 o 4 13 1 286.07 397.50 136.49 o 5 13 1 431.10 482.38 46.26 o 6 13 1 33.25 75.55 76.59 o 7 13 1 197.10 269.29 46.21 o -6 14 1 0.83 -58.12 42.50 o -5 14 1 110.04 130.11 40.90 o -4 14 1 1409.77 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