#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200613.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_2200613_Fobs loop_ _publ_author_name 'Farrugia, Louis J.' 'Cross, Ronald J.' 'Barley, Helen R. L.' _publ_section_title ; cis-(2-Amino-1,1-dimethylethylamine)dichloropalladium(II) ethanol hemisolvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m494 _journal_page_last m495 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.282 _cell_angle_gamma 90.000 _cell_length_a 16.4350 _cell_length_b 7.5620 _cell_length_c 16.5266 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.7102 _[local]_cod_data_source_file cf6110Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PdCl2(C4H14N2) 0.5(EtOH) ljf061 in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 419.04 _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, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 2 0 0 175591.67 150132.13 7978.41 o 4 0 0 16509.80 14770.90 227.45 o 6 0 0 10088.33 8652.99 197.18 o 8 0 0 50157.44 46617.95 604.31 o 10 0 0 116184.24 114458.77 1878.66 o 12 0 0 88932.96 90802.24 1308.73 o 14 0 0 3793.40 4185.20 88.86 o 16 0 0 1150.89 1334.67 66.59 o 18 0 0 9091.23 10003.23 294.26 o 20 0 0 12383.86 14102.81 444.53 o 22 0 0 11406.97 13202.29 429.18 o 1 1 0 50030.52 49199.73 947.22 o 3 1 0 3079.82 2813.56 33.08 o 5 1 0 3400.19 3361.00 40.65 o 7 1 0 4583.63 4626.27 59.67 o 9 1 0 15564.54 14804.20 176.64 o 11 1 0 17243.75 16570.86 235.45 o 13 1 0 9724.55 9764.96 128.21 o 15 1 0 435.15 478.26 35.46 o 17 1 0 2103.82 2049.68 55.78 o 19 1 0 1994.41 1924.71 68.11 o 21 1 0 2422.01 2290.97 123.67 o 23 1 0 1218.33 1257.70 83.89 o 0 2 0 42813.07 42100.66 745.71 o 2 2 0 39803.69 37729.95 479.56 o 4 2 0 11526.28 10718.46 110.48 o 6 2 0 31411.26 30652.92 341.83 o 8 2 0 10212.74 9895.56 120.65 o 10 2 0 17805.90 17729.76 213.62 o 12 2 0 10288.29 10331.01 127.78 o 14 2 0 4758.56 4629.52 78.70 o 16 2 0 3616.35 3590.62 81.08 o 18 2 0 3862.33 3912.34 92.54 o 20 2 0 2121.83 2060.28 81.73 o 22 2 0 1712.12 1770.12 93.84 o 1 3 0 29620.10 29196.09 353.94 o 3 3 0 66115.74 64752.46 693.17 o 5 3 0 99234.80 98138.29 1398.24 o 7 3 0 71707.63 71164.20 847.76 o 9 3 0 16694.38 16172.82 203.45 o 11 3 0 14389.92 14360.32 179.24 o 13 3 0 16439.39 16501.89 230.48 o 15 3 0 20611.52 20941.79 310.70 o 17 3 0 14093.95 14633.61 263.56 o 19 3 0 7412.68 7857.33 206.48 o 21 3 0 1464.91 1455.97 170.37 o 0 4 0 8771.44 8693.85 144.00 o 2 4 0 5809.30 5597.93 69.19 o 4 4 0 1932.00 1854.88 27.89 o 6 4 0 10735.16 10693.16 144.65 o 8 4 0 2230.33 2133.57 38.05 o 10 4 0 2963.71 3099.82 80.43 o 12 4 0 2256.89 2210.76 55.13 o 14 4 0 514.04 523.45 41.30 o 16 4 0 812.97 723.01 43.89 o 18 4 0 1980.86 2056.17 102.48 o 20 4 0 458.22 274.37 61.19 o 1 5 0 3240.94 3140.47 50.59 o 3 5 0 24077.39 24953.80 342.26 o 5 5 0 34366.54 33873.17 385.07 o 7 5 0 17715.53 17738.84 269.40 o 9 5 0 5072.15 4813.51 96.65 o 11 5 0 294.55 314.15 30.05 o 13 5 0 6078.84 5826.68 227.02 o 15 5 0 9612.91 9982.47 252.75 o 17 5 0 5501.58 5633.17 155.67 o 19 5 0 1139.66 898.79 74.81 o 0 6 0 22744.63 23125.52 484.53 o 2 6 0 14056.71 14184.75 201.51 o 4 6 0 22742.50 22794.07 335.78 o 6 6 0 24212.78 24997.05 352.64 o 8 6 0 14206.82 14371.13 263.56 o 10 6 0 8899.27 9512.43 208.86 o 12 6 0 10694.97 11252.28 276.10 o 14 6 0 6374.59 6684.17 193.08 o 16 6 0 7125.81 7157.89 196.32 o 18 6 0 5390.36 5103.02 194.59 o 1 7 0 536.46 479.99 26.59 o 3 7 0 294.08 323.02 26.59 o 5 7 0 2871.98 2766.42 97.73 o 7 7 0 1011.83 943.76 47.57 o 9 7 0 15.84 3.46 46.27 o 11 7 0 172.27 169.73 41.51 o 13 7 0 450.89 450.80 67.46 o 15 7 0 158.49 40.22 78.70 o 17 7 0 612.73 689.50 108.75 o 0 8 0 12966.58 14075.14 533.18 o 2 8 0 9594.51 10186.79 339.67 o 4 8 0 2337.95 2530.32 120.65 o 6 8 0 1921.66 2130.33 155.24 o 8 8 0 4281.58 4030.39 288.86 o 10 8 0 8396.83 9450.38 466.15 o 12 8 0 4765.88 4922.91 217.51 o 14 8 0 1658.77 1562.99 112.00 o 1 9 0 5700.37 6088.72 243.02 o 3 9 0 5962.57 6424.50 238.91 o 5 9 0 5031.66 5192.75 205.83 o 7 9 0 4399.81 4451.79 192.00 o 9 9 0 3168.14 3124.25 208.21 o 11 9 0 3573.14 3077.55 226.59 o 0 10 0 0.61 150.70 100.32 o 2 10 0 17.02 -180.75 181.83 o 4 10 0 37.91 0.43 92.54 o 6 10 0 146.48 42.38 72.86 o -22 1 1 2685.77 2617.89 110.48 o -20 1 1 549.56 497.07 57.94 o -18 1 1 221.12 214.91 33.08 o -16 1 1 1937.89 1810.55 54.27 o -14 1 1 2509.66 2484.92 55.57 o -12 1 1 13642.06 13765.52 163.89 o -10 1 1 13626.14 13455.26 174.05 o -8 1 1 80.04 130.38 13.19 o -6 1 1 2522.17 2585.24 35.03 o -4 1 1 19538.38 20316.07 217.72 o -2 1 1 2140.23 2945.23 35.46 o 0 1 1 37720.57 38235.45 673.71 o 2 1 1 4132.36 4006.39 46.27 o 4 1 1 2995.68 3366.84 38.49 o 6 1 1 21672.45 21398.64 241.94 o 8 1 1 21666.10 20495.31 245.18 o 10 1 1 5716.27 5234.47 69.19 o 12 1 1 3807.75 3813.53 60.32 o 14 1 1 253.43 302.48 24.43 o 16 1 1 796.65 867.01 38.92 o 18 1 1 4886.06 5042.69 110.92 o 20 1 1 1688.72 1844.93 101.84 o 22 1 1 133.17 169.94 59.67 o -21 2 1 1592.59 1598.45 95.78 o -19 2 1 1465.83 1418.56 62.70 o -17 2 1 870.79 833.28 48.43 o -15 2 1 11.96 -5.62 75.24 o -13 2 1 603.29 690.58 30.27 o -11 2 1 13324.22 13795.14 177.51 o -9 2 1 14623.62 14461.50 185.08 o -7 2 1 3204.83 3010.53 39.13 o -5 2 1 1913.72 2012.49 30.92 o -3 2 1 5888.37 5652.19 67.24 o -1 2 1 28388.36 28475.67 335.13 o 1 2 1 80873.45 82330.00 1180.08 o 3 2 1 20981.97 20734.66 212.32 o 5 2 1 39.09 95.13 8.86 o 7 2 1 2722.14 2799.94 33.51 o 9 2 1 4423.07 4256.33 53.19 o 11 2 1 7578.66 7689.34 95.57 o 13 2 1 6686.20 6575.20 95.78 o 15 2 1 149.62 149.62 29.84 o 17 2 1 6.23 47.78 29.40 o 19 2 1 1439.85 1561.05 76.54 o 21 2 1 1106.34 1145.49 67.67 o -22 3 1 189.45 148.97 64.21 o -20 3 1 72.67 136.21 44.32 o -18 3 1 388.15 395.23 56.00 o -16 3 1 1391.57 1421.37 45.84 o -14 3 1 565.32 494.04 38.70 o -12 3 1 1047.83 1057.06 33.95 o -10 3 1 1740.05 1673.26 49.08 o -8 3 1 1087.93 1047.98 24.86 o -6 3 1 7733.68 7982.52 98.81 o -4 3 1 3644.98 3938.29 50.59 o -2 3 1 254.61 191.35 10.59 o 0 3 1 5407.42 5374.36 62.92 o 2 3 1 24.06 46.05 6.49 o 4 3 1 9210.35 9726.91 106.59 o 6 3 1 4992.19 5054.80 62.70 o 8 3 1 581.99 609.07 21.19 o 10 3 1 1081.64 1071.11 31.78 o 12 3 1 326.40 228.75 25.30 o 14 3 1 405.43 440.21 29.19 o 16 3 1 857.06 856.63 43.24 o 18 3 1 15.59 63.35 33.30 o 20 3 1 304.31 273.07 62.92 o 22 3 1 10.27 -27.24 114.38 o -21 4 1 108.39 38.49 73.51 o -19 4 1 2589.60 2588.91 151.35 o -17 4 1 6333.03 6538.01 182.91 o -15 4 1 2763.90 2885.12 75.67 o -13 4 1 34.94 77.19 25.08 o -11 4 1 22.56 52.11 22.05 o -9 4 1 8685.08 8576.02 129.29 o -7 4 1 24632.21 23672.32 323.88 o -5 4 1 14444.75 14249.83 204.75 o -3 4 1 453.49 474.37 13.41 o -1 4 1 286.31 301.40 12.11 o 1 4 1 6293.12 6098.45 79.13 o 3 4 1 33708.20 33185.18 383.13 o 5 4 1 14424.55 13566.61 175.78 o 7 4 1 1206.18 1188.08 35.24 o 9 4 1 22.96 67.03 15.78 o 11 4 1 1249.10 1345.05 52.11 o 13 4 1 8306.42 8277.86 146.16 o 15 4 1 5914.60 5756.62 119.78 o 17 4 1 219.12 200.00 49.73 o 19 4 1 64.96 34.81 47.35 o 21 4 1 200.71 213.18 89.30 o -20 5 1 5.04 117.62 86.92 o -18 5 1 404.16 404.53 63.35 o -16 5 1 2074.21 1808.39 84.54 o -14 5 1 1245.64 1222.03 71.35 o -12 5 1 1009.88 1049.71 47.35 o -10 5 1 662.05 638.47 36.76 o -8 5 1 12.70 33.73 17.51 o -6 5 1 6179.27 6467.09 95.35 o -4 5 1 12372.19 13145.21 182.48 o -2 5 1 2652.06 2694.21 58.16 o 0 5 1 1244.68 1233.27 26.16 o 2 5 1 834.57 902.25 20.11 o 4 5 1 975.50 989.60 22.05 o 6 5 1 11125.09 10669.38 161.29 o 8 5 1 5811.65 5549.28 102.05 o 10 5 1 155.22 128.21 22.92 o 12 5 1 306.34 365.83 39.13 o 14 5 1 743.58 718.69 56.43 o 16 5 1 1016.73 897.71 58.59 o 18 5 1 2043.29 2115.41 86.92 o 20 5 1 316.21 220.10 66.38 o -19 6 1 591.37 539.23 178.81 o -17 6 1 30.79 11.46 65.08 o -15 6 1 3.72 20.76 56.43 o -13 6 1 83.68 1.08 35.46 o -11 6 1 111.03 119.78 40.43 o -9 6 1 2223.76 2175.95 79.57 o -7 6 1 2091.51 1974.44 56.86 o -5 6 1 383.79 328.86 20.76 o -3 6 1 19.49 -2.16 32.86 o -1 6 1 171.98 254.26 24.22 o 1 6 1 1456.82 1535.53 41.94 o 3 6 1 3400.43 3382.41 61.40 o 5 6 1 98.80 121.94 13.19 o 7 6 1 1536.84 1504.18 39.13 o 9 6 1 31.37 36.32 19.24 o 11 6 1 472.18 423.56 50.16 o 13 6 1 641.22 780.31 57.94 o 15 6 1 212.31 192.00 67.89 o 17 6 1 174.21 121.08 57.30 o 19 6 1 250.14 386.37 111.57 o -16 7 1 985.27 928.84 76.75 o -14 7 1 2149.96 2025.47 104.86 o -12 7 1 3053.69 2905.45 220.10 o -10 7 1 1033.76 915.44 142.70 o -8 7 1 107.06 11.03 34.59 o -6 7 1 1276.80 1261.16 80.00 o -4 7 1 6480.08 6759.84 173.62 o -2 7 1 5549.24 5604.41 110.27 o 0 7 1 3012.10 3075.60 84.75 o 2 7 1 397.45 378.80 21.40 o 4 7 1 765.69 647.34 43.24 o 6 7 1 3786.93 3366.19 95.57 o 8 7 1 4191.07 4090.28 135.13 o 10 7 1 1250.14 1138.35 81.51 o 12 7 1 397.34 368.64 71.78 o 14 7 1 214.34 213.62 72.65 o 16 7 1 805.80 578.58 75.67 o -15 8 1 387.88 195.45 96.21 o -13 8 1 100.73 0.00 97.51 o -11 8 1 268.31 158.70 163.02 o -9 8 1 249.28 227.24 99.46 o -7 8 1 613.17 628.74 111.13 o -5 8 1 1269.57 1147.65 76.75 o -3 8 1 401.24 429.18 39.57 o -1 8 1 85.88 150.92 36.97 o 1 8 1 952.43 975.98 68.97 o 3 8 1 898.88 928.63 98.81 o 5 8 1 916.11 838.90 75.46 o 7 8 1 749.96 574.04 96.65 o 9 8 1 251.73 307.88 90.38 o 11 8 1 305.28 452.53 99.67 o 13 8 1 1017.99 1163.00 171.02 o 15 8 1 395.95 240.64 93.40 o -10 9 1 119.60 198.70 104.00 o -8 9 1 41.01 -44.54 143.78 o -6 9 1 0.18 34.16 63.13 o -4 9 1 534.59 513.29 126.70 o -2 9 1 1942.50 2077.14 102.05 o 0 9 1 259.07 163.89 63.13 o 2 9 1 217.90 150.92 57.73 o 4 9 1 87.33 91.24 58.59 o 6 9 1 259.95 272.86 76.97 o 8 9 1 840.39 976.84 163.67 o 10 9 1 564.88 462.04 100.11 o 12 9 1 56.49 0.86 115.02 o -7 10 1 892.45 710.25 131.89 o -5 10 1 294.00 243.24 312.21 o -3 10 1 425.63 371.88 77.62 o -1 10 1 920.95 782.25 101.19 o 1 10 1 1123.10 964.30 83.24 o 3 10 1 1403.03 1416.83 127.35 o 5 10 1 383.15 388.10 99.46 o 7 10 1 157.32 48.22 167.35 o -22 0 2 1189.31 1416.40 107.67 o -20 0 2 3474.25 3998.39 253.18 o -18 0 2 9695.70 10524.30 262.48 o -16 0 2 1330.30 1464.83 85.40 o -14 0 2 6551.99 6458.66 193.29 o -12 0 2 13634.75 13330.94 209.29 o -10 0 2 21468.55 20505.26 299.24 o -8 0 2 30153.41 29674.56 406.91 o -6 0 2 23131.46 23967.45 336.64 o -4 0 2 2396.60 2761.02 44.11 o -2 0 2 56481.60 55097.33 1077.16 o 0 0 2 99609.02 99757.70 2989.55 o 2 0 2 28271.49 28557.83 521.93 o 4 0 2 42598.16 42625.61 796.31 o 6 0 2 9156.04 8537.53 121.94 o 8 0 2 15003.49 14022.60 205.62 o 10 0 2 49578.23 48662.66 656.85 o 12 0 2 35628.92 35606.54 547.01 o 14 0 2 6181.43 6524.39 153.73 o 16 0 2 4498.01 4890.70 187.46 o 18 0 2 1587.38 1544.61 139.67 o 20 0 2 5183.10 5475.77 207.35 o 22 0 2 5576.40 5651.98 222.27 o -21 1 2 17.36 -107.24 107.24 o -19 1 2 1208.46 1161.27 58.59 o -17 1 2 4270.17 4401.20 128.86 o -15 1 2 2552.29 2659.61 60.32 o -13 1 2 635.19 571.45 43.03 o -11 1 2 50.67 92.54 22.70 o -9 1 2 2349.97 2119.30 38.27 o -7 1 2 23952.26 23654.81 234.16 o -5 1 2 51030.68 49826.53 577.72 o -3 1 2 1067.15 992.19 15.13 o -1 1 2 13141.14 13039.49 146.81 o 1 1 2 1894.40 1888.39 22.49 o 3 1 2 34264.32 34868.17 345.51 o 5 1 2 23097.53 22710.83 285.62 o 7 1 2 6836.66 7011.95 83.89 o 9 1 2 593.89 535.34 16.43 o 11 1 2 3078.04 3039.71 52.32 o 13 1 2 3435.35 3422.41 66.59 o 15 1 2 4037.43 3957.53 88.86 o 17 1 2 1150.65 1207.54 47.57 o 19 1 2 9.47 42.16 50.38 o 21 1 2 97.93 66.38 48.86 o -22 2 2 1344.96 1429.16 95.57 o -20 2 2 2034.26 2177.03 78.70 o -18 2 2 107.52 97.30 35.67 o -16 2 2 24.07 -7.78 82.81 o -14 2 2 1043.37 962.36 41.51 o -12 2 2 16010.65 15302.13 193.94 o -10 2 2 11258.09 10620.30 139.67 o -8 2 2 7037.90 7101.46 80.00 o -6 2 2 952.35 941.17 19.89 o -4 2 2 306.89 290.16 11.46 o -2 2 2 38811.07 40060.05 499.45 o 0 2 2 77136.88 77015.96 1044.95 o 2 2 2 15272.24 15386.02 170.16 o 4 2 2 1584.55 1633.26 23.13 o 6 2 2 112.75 101.19 9.51 o 8 2 2 9763.11 8941.85 125.83 o 10 2 2 25078.96 24915.97 319.56 o 12 2 2 4940.01 5023.02 81.73 o 14 2 2 734.25 808.63 31.78 o 16 2 2 85.52 143.78 28.76 o 18 2 2 2053.31 2090.76 78.92 o 20 2 2 2544.65 2488.38 107.67 o 22 2 2 1754.44 1714.12 105.94 o -21 3 2 735.71 613.61 68.76 o -19 3 2 2367.89 2487.08 78.70 o -17 3 2 6007.97 6570.66 180.32 o -15 3 2 7463.74 7883.06 140.97 o -13 3 2 6454.06 6590.55 100.75 o -11 3 2 5252.27 5370.25 73.51 o -9 3 2 6130.69 5959.21 148.97 o -7 3 2 36129.63 35978.85 414.91 o -5 3 2 41550.64 40355.40 448.21 o -3 3 2 24122.52 22649.64 242.16 o -1 3 2 9347.50 9151.79 110.92 o 1 3 2 30536.98 30438.87 353.29 o 3 3 2 21892.10 21044.71 243.45 o 5 3 2 68314.36 69906.72 848.85 o 7 3 2 18232.98 17877.64 196.10 o 9 3 2 5038.86 5002.91 82.38 o 11 3 2 5982.59 6084.40 96.43 o 13 3 2 11044.82 10829.37 225.51 o 15 3 2 8605.39 8721.31 154.81 o 17 3 2 8963.07 9108.12 178.16 o 19 3 2 1640.49 1454.67 59.89 o 21 3 2 743.68 722.79 87.57 o -20 4 2 318.58 161.08 67.46 o -18 4 2 1109.76 1285.16 133.40 o -16 4 2 1182.55 1130.35 83.03 o -14 4 2 389.82 406.91 40.00 o -12 4 2 700.67 616.63 41.08 o -10 4 2 11.55 -6.70 9.30 o -8 4 2 5103.26 4995.99 85.40 o -6 4 2 6697.44 6548.39 128.65 o -4 4 2 1192.73 1165.59 27.46 o -2 4 2 367.41 426.37 23.78 o 0 4 2 928.91 998.68 25.30 o 2 4 2 660.80 664.20 20.32 o 4 4 2 7635.15 7666.63 101.84 o 6 4 2 4403.29 4329.63 59.03 o 8 4 2 3.97 17.30 12.97 o 10 4 2 782.18 647.77 26.38 o 12 4 2 904.31 1025.49 41.73 o 14 4 2 968.31 976.41 40.65 o 16 4 2 926.90 916.95 51.89 o 18 4 2 367.48 358.91 60.32 o 20 4 2 6.97 147.46 58.59 o -19 5 2 345.37 352.86 68.97 o -17 5 2 1359.58 1398.45 119.78 o -15 5 2 2731.85 2853.34 85.19 o -13 5 2 2001.62 2022.87 67.67 o -11 5 2 2005.65 2079.95 68.32 o -9 5 2 2321.88 2508.92 72.43 o -7 5 2 2351.64 2293.14 50.16 o -5 5 2 13823.10 13844.22 199.35 o -3 5 2 6538.29 6427.53 91.89 o -1 5 2 3523.81 3579.59 67.03 o 1 5 2 2533.87 2570.54 48.86 o 3 5 2 5161.80 5066.69 112.65 o 5 5 2 8299.36 8661.21 129.51 o 7 5 2 15218.22 15756.61 232.86 o 9 5 2 2065.66 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