#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/50/2015016.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_2015016_Fobs loop_ _publ_author_name 'V\'azquez, Jaime' 'Bern\`es, Sylvain' 'Mel\'endrez, Ruth' 'Portillo, Roberto' 'Guti\'errez, Ren\'e' _publ_section_title ; Conformational change induced by hydration: trans-dichlorobis[(1R,2R,3R,5S)-(--)-isopinocampheylamine]palladium(II) and trans-dichlorobis[(1S,2S,3S,5R)-(+)-isopinocampheylamine]palladium(II) hemihydrate ; _journal_coeditor_code GZ1007 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m424 _journal_page_last m427 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.6037 _cell_length_b 11.3935 _cell_length_c 30.1427 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file gz1007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cicom in P2(1)2(1)2(1) LAST corr [E] MuxR = 0.33' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.68 _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+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 621.44 867.72 24.47 o 4 0 0 32102.69 30288.96 501.54 o 6 0 0 1151.25 1182.22 33.19 o 8 0 0 1368.64 1409.82 38.20 o 1 1 0 7028.72 6778.22 54.07 o 2 1 0 283.61 288.11 11.52 o 3 1 0 4077.85 3512.73 68.09 o 4 1 0 1.19 17.67 4.34 o 5 1 0 2069.76 1970.34 51.93 o 6 1 0 145.57 147.72 7.57 o 7 1 0 1254.84 1184.72 24.62 o 8 1 0 63.85 75.14 13.69 o 9 1 0 8.51 10.64 11.41 o 0 2 0 13400.90 12712.88 144.09 o 1 2 0 666.28 674.73 23.13 o 2 2 0 1982.23 1937.83 61.87 o 3 2 0 596.20 634.91 20.99 o 4 2 0 212.64 232.52 10.61 o 5 2 0 909.25 877.05 26.64 o 6 2 0 7.57 25.62 9.53 o 7 2 0 426.06 455.62 17.84 o 8 2 0 53.13 22.46 18.68 o 9 2 0 204.39 243.79 24.98 o 1 3 0 21676.42 18801.36 537.40 o 2 3 0 79.78 103.93 5.42 o 3 3 0 3509.55 3421.85 138.20 o 4 3 0 1950.29 1862.95 49.05 o 5 3 0 6538.38 6052.98 112.57 o 6 3 0 16.18 22.63 8.32 o 7 3 0 546.51 554.48 20.35 o 8 3 0 153.60 188.51 18.15 o 9 3 0 307.42 350.21 27.59 o 0 4 0 15.42 10.67 5.34 o 1 4 0 175.20 213.13 9.54 o 2 4 0 46883.62 44139.06 319.73 o 3 4 0 1293.90 1496.72 42.54 o 4 4 0 999.94 1015.29 28.91 o 5 4 0 37.07 45.86 8.91 o 6 4 0 4163.20 4304.21 72.86 o 7 4 0 226.25 282.74 20.35 o 8 4 0 136.33 160.86 17.71 o 1 5 0 2949.45 3048.83 89.96 o 2 5 0 125.59 90.18 6.37 o 3 5 0 1178.55 1210.87 32.86 o 4 5 0 45.61 74.38 7.55 o 5 5 0 1259.80 1211.76 29.05 o 6 5 0 593.24 554.99 16.23 o 7 5 0 38.17 32.37 16.90 o 8 5 0 105.03 92.80 17.02 o 0 6 0 6.90 0.00 6.00 o 1 6 0 1454.62 1515.70 46.03 o 2 6 0 5691.54 5288.30 142.99 o 3 6 0 377.16 335.64 20.57 o 4 6 0 793.27 721.16 17.73 o 5 6 0 371.73 410.21 15.32 o 6 6 0 114.94 156.23 11.62 o 7 6 0 147.40 162.77 18.01 o 8 6 0 14.42 11.24 18.26 o 1 7 0 6856.54 6359.48 160.55 o 2 7 0 154.27 168.44 9.35 o 3 7 0 9813.35 8344.50 138.13 o 4 7 0 518.00 484.44 14.50 o 5 7 0 1653.46 1622.26 62.10 o 6 7 0 42.16 63.00 8.96 o 7 7 0 887.16 969.06 32.02 o 8 7 0 0.75 17.32 42.30 o 0 8 0 7444.96 6987.23 194.12 o 1 8 0 826.56 869.96 26.12 o 2 8 0 210.26 285.35 25.41 o 3 8 0 3.40 0.49 14.34 o 4 8 0 3668.67 3584.57 71.85 o 5 8 0 484.52 470.33 27.02 o 6 8 0 94.68 105.47 15.73 o 7 8 0 3.01 -12.51 22.29 o 8 8 0 717.04 761.54 34.14 o 1 9 0 455.69 455.48 14.74 o 2 9 0 6.51 14.67 10.73 o 3 9 0 20.68 42.95 10.47 o 4 9 0 1082.22 1095.39 25.00 o 5 9 0 68.03 69.57 9.09 o 6 9 0 54.62 69.91 11.95 o 7 9 0 40.81 36.01 22.24 o 0 10 0 1702.66 1535.42 54.26 o 1 10 0 60.95 89.01 10.53 o 2 10 0 693.33 665.16 18.90 o 3 10 0 2.51 8.63 9.56 o 4 10 0 695.20 693.20 17.73 o 5 10 0 93.94 131.76 14.78 o 6 10 0 313.74 307.17 30.80 o 7 10 0 46.58 36.97 32.80 o 1 11 0 3198.92 2900.01 146.20 o 2 11 0 9.26 1.70 7.00 o 3 11 0 1380.10 1283.51 35.81 o 4 11 0 9.29 1.29 11.32 o 5 11 0 587.74 576.10 26.73 o 6 11 0 0.21 10.40 20.57 o 0 12 0 741.91 698.89 24.13 o 1 12 0 138.26 123.98 11.73 o 2 12 0 550.55 498.43 30.41 o 3 12 0 435.39 428.36 21.67 o 4 12 0 311.60 316.52 38.97 o 5 12 0 7.75 7.75 17.62 o 6 12 0 310.76 275.27 29.46 o 1 13 0 56.73 77.07 16.73 o 2 13 0 176.52 175.68 17.96 o 3 13 0 0.94 -8.72 12.61 o 4 13 0 0.09 14.35 11.12 o 5 13 0 1.36 54.30 20.29 o 0 14 0 126.23 154.88 24.35 o 1 14 0 21.89 33.23 17.34 o 2 14 0 766.28 725.67 35.02 o 3 14 0 33.45 54.40 38.80 o 4 14 0 215.82 205.79 54.76 o 1 15 0 546.55 531.43 29.46 o 2 15 0 32.57 29.24 17.30 o 3 15 0 216.32 205.24 36.63 o 0 16 0 231.94 256.05 34.80 o 1 0 1 28.60 47.71 2.92 o 2 0 1 1152.11 1116.77 20.72 o 3 0 1 321.34 273.53 6.23 o 4 0 1 183.94 158.00 12.27 o 5 0 1 744.68 761.89 15.52 o 6 0 1 223.82 220.34 8.55 o 7 0 1 639.77 601.75 12.02 o 8 0 1 46.51 46.60 15.07 o 9 0 1 133.41 148.22 15.07 o -9 1 1 189.40 180.69 15.98 o -8 1 1 189.17 215.33 14.60 o -7 1 1 566.41 523.29 11.89 o -6 1 1 30.86 26.18 5.93 o -5 1 1 4279.78 4120.99 86.06 o -4 1 1 1354.47 1340.39 27.51 o -3 1 1 7769.60 7312.88 95.60 o -2 1 1 347.71 329.76 11.09 o -1 1 1 24924.85 23084.64 155.89 o 0 1 1 171.84 264.93 5.63 o 1 1 1 23867.47 22151.33 97.12 o 2 1 1 364.89 360.36 7.37 o 3 1 1 7868.08 7418.68 95.49 o 4 1 1 1343.33 1253.91 26.59 o 5 1 1 4265.30 4142.83 72.53 o 6 1 1 31.61 26.83 5.80 o 7 1 1 555.66 555.41 12.06 o 8 1 1 188.30 210.73 14.45 o 9 1 1 194.78 224.59 16.51 o -9 2 1 94.65 104.66 20.78 o -8 2 1 562.17 616.72 52.26 o -7 2 1 788.12 734.52 29.63 o -6 2 1 2966.36 2814.29 152.15 o -5 2 1 1474.33 1479.41 38.83 o -4 2 1 9875.03 9483.46 168.70 o -3 2 1 5893.85 6202.59 126.76 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1247.74 1138.10 30.04 o -4 4 1 493.43 502.87 16.61 o -3 4 1 160.16 188.61 8.67 o -2 4 1 2837.62 2694.95 142.87 o -1 4 1 349.55 361.73 12.31 o 0 4 1 45.69 69.23 8.67 o 1 4 1 340.60 338.45 10.34 o 2 4 1 2747.23 2680.81 89.29 o 3 4 1 132.99 152.19 8.33 o 4 4 1 520.57 541.10 14.76 o 5 4 1 1196.20 1071.03 31.31 o 6 4 1 35.02 26.57 12.67 o 7 4 1 77.25 53.47 15.90 o 8 4 1 69.98 71.74 16.88 o -8 5 1 24.65 39.47 15.57 o -7 5 1 884.90 920.08 27.75 o -6 5 1 34.70 58.01 13.45 o -5 5 1 3334.35 3143.16 83.22 o -4 5 1 533.60 472.68 16.07 o -3 5 1 6640.92 6448.16 138.11 o -2 5 1 69.10 103.20 8.95 o -1 5 1 15885.43 14420.00 183.90 o 0 5 1 2.06 5.89 4.17 o 1 5 1 16034.82 14129.60 184.63 o 2 5 1 75.37 116.13 6.96 o 3 5 1 6542.51 5963.08 134.03 o 4 5 1 542.98 466.22 14.90 o 5 5 1 3425.38 3265.73 101.40 o 6 5 1 37.43 43.91 18.57 o 7 5 1 878.54 869.03 26.97 o 8 5 1 24.72 15.35 18.03 o -8 6 1 382.55 409.05 38.02 o -7 6 1 47.95 46.86 14.62 o -6 6 1 2090.54 2184.53 45.53 o -5 6 1 999.00 979.80 26.50 o -4 6 1 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13 1 431.92 371.12 41.19 o -2 13 1 38.51 34.18 13.95 o -1 13 1 1291.84 1216.36 31.87 o 0 13 1 0.35 11.78 10.26 o 1 13 1 1242.38 1163.88 79.83 o 2 13 1 39.34 40.08 14.97 o 3 13 1 418.30 404.48 78.38 o 4 13 1 8.28 0.76 25.07 o 5 13 1 526.71 520.80 26.74 o -4 14 1 9.39 -1.68 15.10 o -3 14 1 8.29 10.13 13.28 o -2 14 1 479.30 480.76 26.02 o -1 14 1 38.22 51.10 17.29 o 0 14 1 221.01 249.15 26.74 o 1 14 1 37.16 55.48 17.39 o 2 14 1 488.25 425.85 24.49 o 3 14 1 6.61 5.12 11.57 o 4 14 1 11.78 3.18 13.41 o -3 15 1 65.56 71.88 18.90 o -2 15 1 29.73 -2.53 13.78 o -1 15 1 12.85 7.50 14.35 o 0 15 1 9.71 19.81 14.32 o 1 15 1 11.97 29.43 15.46 o 2 15 1 27.65 24.81 22.79 o 3 15 1 63.23 67.90 16.31 o 0 16 1 424.38 456.23 43.53 o 1 0 2 570.52 619.67 35.41 o 2 0 2 227.01 136.53 5.54 o 3 0 2 169.72 209.15 8.57 o 4 0 2 19864.38 18355.20 235.63 o 5 0 2 270.52 273.36 26.96 o 6 0 2 1111.16 1084.98 57.54 o 7 0 2 5.45 20.08 9.07 o 8 0 2 1172.90 1235.80 34.71 o 9 0 2 43.50 60.79 21.79 o -9 1 2 78.38 107.23 18.41 o -8 1 2 159.06 154.75 34.52 o -7 1 2 1143.89 1091.12 22.96 o -6 1 2 416.80 419.96 15.11 o -5 1 2 1976.51 1824.72 48.66 o -4 1 2 708.90 685.85 21.20 o -3 1 2 3698.00 3196.00 94.09 o -2 1 2 1592.33 1514.64 64.87 o -1 1 2 35199.52 34929.62 245.71 o 0 1 2 578.47 620.47 25.85 o 1 1 2 36815.83 37383.48 379.30 o 2 1 2 1646.59 1583.83 44.74 o 3 1 2 3713.75 3422.55 238.82 o 4 1 2 716.94 625.37 21.07 o 5 1 2 1919.91 1828.41 47.12 o 6 1 2 427.18 429.94 18.29 o 7 1 2 1171.21 1101.78 49.81 o 8 1 2 161.19 135.84 19.73 o 9 1 2 69.53 68.67 18.14 o -9 2 2 197.60 122.52 31.58 o -8 2 2 138.35 115.18 37.13 o -7 2 2 268.76 269.62 19.01 o -6 2 2 193.94 190.12 17.79 o -5 2 2 1122.42 1121.94 42.47 o -4 2 2 805.51 877.78 36.47 o -3 2 2 605.73 613.28 26.02 o -2 2 2 998.07 938.26 35.47 o -1 2 2 192.00 297.19 9.45 o 0 2 2 269.59 244.16 9.78 o 1 2 2 172.61 282.62 10.23 o 2 2 2 933.37 850.54 34.24 o 3 2 2 624.57 701.67 31.13 o 4 2 2 841.37 950.38 35.47 o 5 2 2 1083.06 973.62 37.13 o 6 2 2 182.93 206.80 18.12 o 7 2 2 264.05 276.62 18.35 o 8 2 2 132.62 179.56 25.68 o 9 2 2 195.35 258.61 36.13 o -9 3 2 390.56 307.97 34.36 o -8 3 2 118.45 127.41 29.35 o -7 3 2 485.47 503.32 21.35 o -6 3 2 49.18 56.26 12.45 o -5 3 2 3799.53 3489.00 127.53 o -4 3 2 548.14 456.40 17.57 o -3 3 2 4192.61 4165.88 155.43 o -2 3 2 58.19 59.93 8.34 o -1 3 2 9256.23 7869.35 154.65 o 0 3 2 1061.81 1179.42 40.36 o 1 3 2 9018.09 7352.69 167.11 o 2 3 2 50.05 54.37 7.56 o 3 3 2 4286.46 4153.76 156.99 o 4 3 2 575.18 504.21 18.90 o 5 3 2 3732.88 3506.01 126.41 o 6 3 2 42.98 26.79 14.68 o 7 3 2 500.35 492.65 21.79 o 8 3 2 121.87 146.76 28.46 o 9 3 2 389.02 375.46 39.36 o -8 4 2 153.81 106.07 26.13 o -7 4 2 235.40 268.95 25.02 o -6 4 2 4978.89 4965.28 108.18 o -5 4 2 4.59 8.45 10.78 o -4 4 2 591.80 644.30 27.24 o -3 4 2 586.81 580.15 27.35 o -2 4 2 34562.13 31572.01 402.70 o -1 4 2 750.54 800.29 34.47 o 0 4 2 1597.97 1706.98 81.39 o 1 4 2 689.11 806.63 38.58 o 2 4 2 34804.53 34056.59 411.93 o 3 4 2 624.49 612.06 29.13 o 4 4 2 580.60 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