#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/22/2012204.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_2012204_Fobs loop_ _publ_author_name 'Johansson, Maria H.' 'Oskarsson, \%Ake' 'L\"ovqvist, Karin' 'Kiriakidou, Fotini' 'Kapoor, Pramesh' _publ_section_title ; Cis- and trans-influences in [PtCl~2~(SPh~2~)~2~] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1053 _journal_page_last 1055 _journal_volume 57 _journal_year 2001 _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 97.991 _cell_angle_gamma 90.000 _cell_length_a 5.8742 _cell_length_b 16.9796 _cell_length_c 11.7332 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.6744 _[local]_cod_data_source_file gd1157IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.90 _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 45027.35 46812.80 828.88 o 2 0 0 20224.58 20701.72 699.30 o 3 0 0 13687.28 13167.63 345.95 o 4 0 0 9434.84 9157.98 166.16 o 5 0 0 4017.19 3895.12 166.22 o 6 0 0 2463.55 2464.38 72.93 o 7 0 0 680.87 719.29 30.73 o 8 0 0 337.77 322.81 21.10 o 1 1 0 7.89 18.60 4.65 o 2 1 0 3.78 9.17 1.82 o 3 1 0 200.99 250.08 6.41 o 4 1 0 4.17 -2.45 2.45 o 5 1 0 28.07 13.65 11.38 o 6 1 0 18.20 19.65 15.18 o 7 1 0 0.08 -2.31 6.85 o 8 1 0 0.18 -2.03 10.37 o 0 2 0 31330.36 32451.39 363.41 o 1 2 0 47771.90 47973.73 693.85 o 2 2 0 19079.71 20222.34 336.24 o 3 2 0 19211.63 21263.14 846.92 o 4 2 0 6385.56 6196.43 190.79 o 5 2 0 3986.98 3654.76 57.62 o 6 2 0 1570.52 1568.52 35.60 o 7 2 0 789.34 804.80 32.58 o 8 2 0 253.81 237.15 19.06 o 1 3 0 4349.48 4578.57 58.71 o 2 3 0 21.69 47.40 6.55 o 3 3 0 140.52 158.94 4.76 o 4 3 0 54.06 62.11 7.48 o 5 3 0 118.05 95.85 8.38 o 6 3 0 2.94 5.53 17.03 o 7 3 0 7.56 18.10 9.44 o 8 3 0 3.42 20.77 17.58 o 0 4 0 6346.60 6698.32 211.67 o 1 4 0 12178.09 11931.29 150.76 o 2 4 0 25743.51 27223.10 636.92 o 3 4 0 13443.96 13410.32 239.36 o 4 4 0 7740.25 7953.89 210.42 o 5 4 0 1869.99 1964.26 56.19 o 6 4 0 1322.57 1339.53 31.67 o 7 4 0 832.89 818.67 59.97 o 8 4 0 248.70 244.26 14.07 o 1 5 0 57.73 87.43 3.19 o 2 5 0 25.44 26.41 2.53 o 3 5 0 520.62 605.90 23.88 o 4 5 0 538.13 670.63 25.60 o 5 5 0 2.71 -1.75 4.08 o 6 5 0 36.08 33.12 8.33 o 7 5 0 17.25 37.86 7.95 o 8 5 0 11.79 51.09 21.84 o 0 6 0 12132.12 11088.50 448.86 o 1 6 0 23067.87 23619.35 411.54 o 2 6 0 15548.18 16217.06 239.91 o 3 6 0 6956.78 6650.17 182.10 o 4 6 0 4327.70 4353.82 105.03 o 5 6 0 2497.41 2682.06 65.71 o 6 6 0 1480.47 1512.60 43.31 o 7 6 0 640.94 598.56 21.70 o 8 6 0 266.00 228.04 24.80 o 1 7 0 137.23 207.69 6.77 o 2 7 0 0.44 -2.24 2.24 o 3 7 0 536.08 553.18 13.30 o 4 7 0 430.14 440.63 11.84 o 5 7 0 139.45 139.87 6.46 o 6 7 0 15.22 8.37 8.93 o 7 7 0 51.88 74.45 18.69 o 0 8 0 18286.63 18187.47 325.76 o 1 8 0 9365.00 9660.88 136.64 o 2 8 0 4153.80 4071.81 174.99 o 3 8 0 3960.21 3946.21 53.78 o 4 8 0 2693.38 2784.68 116.08 o 5 8 0 2550.94 2632.83 86.07 o 6 8 0 1033.02 1086.96 35.50 o 7 8 0 398.82 327.73 16.72 o 8 8 0 170.26 159.55 22.58 o 1 9 0 3.16 7.45 2.81 o 2 9 0 1176.00 1286.03 23.78 o 3 9 0 113.42 104.11 10.80 o 4 9 0 107.89 94.65 7.02 o 5 9 0 34.49 44.93 11.47 o 6 9 0 5.47 -10.37 10.37 o 7 9 0 6.62 8.88 11.48 o 8 9 0 3.27 14.07 18.88 o 0 10 0 6676.17 6264.93 115.94 o 1 10 0 3736.85 3728.87 62.80 o 2 10 0 2863.51 3091.37 69.84 o 3 10 0 2417.01 2572.73 45.49 o 4 10 0 2185.33 2386.75 69.01 o 5 10 0 1375.19 1347.89 50.34 o 6 10 0 614.11 595.04 21.16 o 7 10 0 242.38 265.50 21.84 o 1 11 0 230.78 241.90 8.34 o 2 11 0 50.94 77.32 8.66 o 3 11 0 0.72 4.06 4.32 o 4 11 0 0.39 -6.29 6.29 o 5 11 0 13.92 17.84 6.54 o 6 11 0 3.04 -6.42 7.53 o 7 11 0 0.21 -9.23 9.23 o 0 12 0 2691.21 2494.36 159.55 o 1 12 0 2708.58 2650.60 50.49 o 2 12 0 3677.92 3614.84 123.91 o 3 12 0 2449.28 2749.49 67.54 o 4 12 0 1764.12 1874.83 31.74 o 5 12 0 755.24 773.69 20.12 o 6 12 0 351.93 318.10 15.23 o 7 12 0 278.55 244.70 20.73 o 1 13 0 52.04 40.27 3.19 o 2 13 0 247.09 220.42 26.58 o 3 13 0 141.60 113.60 9.89 o 4 13 0 0.41 -3.17 5.63 o 5 13 0 1.32 -8.53 8.73 o 6 13 0 0.96 10.74 11.85 o 0 14 0 625.03 634.11 17.21 o 1 14 0 2111.62 2092.39 84.82 o 2 14 0 2429.00 2309.02 66.15 o 3 14 0 2101.28 2178.76 59.85 o 4 14 0 842.48 946.95 20.25 o 5 14 0 675.75 700.12 22.62 o 6 14 0 363.27 424.24 26.28 o 1 15 0 3.41 8.16 14.05 o 2 15 0 107.15 127.16 16.51 o 3 15 0 13.85 17.49 4.78 o 4 15 0 22.64 20.69 6.64 o 5 15 0 41.19 33.87 10.55 o 6 15 0 22.63 17.40 13.33 o 1 16 0 1205.55 1175.73 41.83 o 2 16 0 1823.84 1698.88 46.81 o 3 16 0 519.36 516.73 15.71 o 4 16 0 589.12 616.59 21.69 o 5 16 0 666.95 804.37 27.98 o 6 16 0 486.26 526.04 31.47 o 1 17 0 98.70 86.35 8.77 o 2 17 0 1.14 4.51 12.03 o 3 17 0 2.67 -5.80 5.80 o 4 17 0 39.27 14.51 13.70 o 5 17 0 76.39 54.54 27.21 o 6 17 0 59.09 99.95 17.77 o 0 18 0 1773.79 1678.46 55.53 o 1 18 0 2029.81 2233.69 50.00 o 2 18 0 744.35 757.63 23.08 o 3 18 0 652.66 734.93 23.98 o 4 18 0 721.44 706.31 24.77 o 5 18 0 674.02 773.38 28.99 o 1 19 0 108.67 62.65 9.29 o 2 19 0 5.73 21.55 20.36 o 3 19 0 21.48 40.53 33.13 o 4 19 0 106.72 183.99 23.32 o 5 19 0 28.35 11.48 25.17 o 0 20 0 1277.03 998.41 40.35 o 1 20 0 1170.36 1091.54 80.52 o 2 20 0 1148.35 1338.16 78.48 o 3 20 0 923.02 999.83 30.29 o 4 20 0 829.88 773.70 42.20 o 1 21 0 0.69 2.30 8.00 o 2 21 0 29.86 22.02 19.25 o 3 21 0 100.35 86.39 12.96 o 4 21 0 56.84 79.59 22.21 o 0 22 0 965.92 903.64 39.98 o 1 22 0 750.39 696.10 25.50 o 2 22 0 882.69 870.42 28.50 o 3 22 0 847.77 882.93 29.15 o 1 23 0 1.82 48.13 15.55 o 2 23 0 18.19 7.64 17.95 o 3 23 0 17.65 -0.74 13.70 o 1 24 0 720.39 701.15 36.28 o 2 24 0 552.81 623.78 35.17 o -8 1 1 175.86 176.01 11.63 o -7 1 1 427.41 436.05 15.94 o -6 1 1 1030.98 1010.64 31.47 o -5 1 1 2032.74 1933.19 64.87 o -4 1 1 5147.76 5013.75 188.99 o -3 1 1 6472.78 6634.67 85.58 o -2 1 1 10586.36 10739.36 171.79 o -1 1 1 48355.23 48939.55 867.10 o 0 1 1 26196.59 23071.11 442.74 o 1 1 1 9434.24 9173.54 139.44 o 2 1 1 16527.66 16530.55 393.80 o 3 1 1 10758.43 10792.96 281.16 o 4 1 1 8979.90 8529.57 109.42 o 5 1 1 6125.67 5963.75 112.39 o 6 1 1 2580.34 2782.28 57.57 o 7 1 1 1077.16 1086.37 28.40 o 8 1 1 484.69 545.65 20.28 o -8 2 1 8.99 23.69 11.11 o -7 2 1 9.16 -4.42 5.59 o -6 2 1 60.89 49.66 10.92 o -5 2 1 118.84 121.24 7.11 o -4 2 1 11.21 19.87 4.22 o -3 2 1 100.07 153.79 14.17 o -2 2 1 2793.25 2771.24 42.28 o -1 2 1 1.77 12.40 1.28 o 0 2 1 374.71 366.69 15.50 o 1 2 1 796.99 789.99 11.40 o 2 2 1 430.20 479.91 17.42 o 3 2 1 1.54 3.30 4.09 o 4 2 1 14.52 3.78 3.85 o 5 2 1 0.03 5.55 7.77 o 6 2 1 111.29 92.11 8.17 o 7 2 1 0.93 -5.92 9.63 o 8 2 1 1.42 -2.74 19.62 o -8 3 1 181.19 149.26 12.96 o -7 3 1 493.74 442.29 37.57 o -6 3 1 894.10 861.81 32.21 o -5 3 1 3424.55 3393.20 127.38 o -4 3 1 7221.93 7161.89 93.18 o -3 3 1 10776.90 11380.81 167.77 o -2 3 1 14252.26 13573.60 591.52 o -1 3 1 19574.02 19899.84 468.23 o 0 3 1 24077.83 23685.53 726.97 o 1 3 1 40326.91 38226.94 652.51 o 2 3 1 22954.51 23172.34 396.74 o 3 3 1 13050.16 13328.52 169.16 o 4 3 1 6484.27 6424.26 83.47 o 5 3 1 3629.12 3670.25 176.21 o 6 3 1 2196.79 2223.98 56.64 o 7 3 1 1015.67 1043.85 37.57 o 8 3 1 443.23 429.63 17.78 o -8 4 1 3.07 -10.37 10.37 o -7 4 1 31.57 23.32 6.54 o -6 4 1 92.97 100.51 14.07 o -5 4 1 733.38 738.74 33.29 o -4 4 1 167.86 176.21 12.39 o -3 4 1 140.64 135.48 8.20 o -2 4 1 1211.17 1315.99 65.34 o -1 4 1 2339.11 2514.05 56.75 o 0 4 1 1525.98 1632.66 37.08 o 1 4 1 1286.65 1204.41 42.96 o 2 4 1 128.08 140.78 3.53 o 3 4 1 1206.79 1089.38 91.03 o 4 4 1 223.81 210.95 9.62 o 5 4 1 163.63 180.08 14.99 o 6 4 1 4.56 21.12 6.40 o 7 4 1 13.81 -6.27 6.27 o 8 4 1 0.70 29.84 16.63 o -8 5 1 211.34 208.81 12.69 o -7 5 1 418.83 378.52 14.79 o -6 5 1 926.48 950.73 24.47 o -5 5 1 2699.18 2828.06 50.17 o -4 5 1 5156.23 5143.59 68.37 o -3 5 1 10539.65 10908.74 301.15 o -2 5 1 24201.33 26033.89 456.58 o -1 5 1 10669.68 11008.62 143.36 o 0 5 1 8460.21 8399.15 95.46 o 1 5 1 14669.05 15108.23 291.53 o 2 5 1 19459.97 19916.32 284.10 o 3 5 1 9200.01 8963.56 213.48 o 4 5 1 3416.89 3518.66 78.43 o 5 5 1 2222.98 2381.87 39.94 o 6 5 1 1812.89 1788.77 55.53 o 7 5 1 701.71 649.84 33.98 o 8 5 1 322.11 318.37 29.62 o -8 6 1 8.07 5.92 21.47 o -7 6 1 10.83 18.93 6.48 o -6 6 1 76.27 64.63 8.14 o -5 6 1 110.25 98.63 10.47 o -4 6 1 1096.11 1207.96 54.01 o -3 6 1 506.07 488.02 12.72 o -2 6 1 389.55 453.32 8.63 o -1 6 1 116.15 149.92 3.37 o 0 6 1 1261.86 1295.77 20.13 o 1 6 1 1468.08 1522.92 29.55 o 2 6 1 3284.15 3840.60 122.44 o 3 6 1 17.98 15.84 4.18 o 4 6 1 510.42 486.45 33.06 o 5 6 1 113.30 112.18 8.44 o 6 6 1 10.37 0.94 10.95 o 7 6 1 6.03 11.95 8.45 o 8 6 1 6.09 28.50 21.84 o -8 7 1 201.70 170.66 22.95 o -7 7 1 482.00 476.03 27.76 o -6 7 1 1297.15 1338.61 56.10 o -5 7 1 1825.29 2000.81 35.05 o -4 7 1 2565.32 2610.95 79.19 o -3 7 1 6919.85 7206.04 108.58 o -2 7 1 11746.66 12124.38 299.86 o -1 7 1 13664.01 12968.42 468.10 o 0 7 1 13400.54 13483.46 205.10 o 1 7 1 8645.84 8389.00 193.95 o 2 7 1 6732.07 6686.00 247.66 o 3 7 1 4722.52 4769.73 89.08 o 4 7 1 2793.45 2903.93 109.34 o 5 7 1 2403.74 2508.16 43.46 o 6 7 1 993.26 1042.00 62.63 o 7 7 1 449.47 484.13 20.89 o -8 8 1 5.35 65.15 23.32 o -7 8 1 2.68 -6.24 12.59 o -6 8 1 14.21 15.19 5.05 o -5 8 1 27.84 13.38 5.44 o -4 8 1 54.75 44.69 6.31 o -3 8 1 1146.68 1171.32 19.50 o -2 8 1 364.55 357.98 7.96 o -1 8 1 9.82 12.61 1.61 o 0 8 1 317.64 332.91 7.96 o 1 8 1 3447.14 3468.28 46.15 o 2 8 1 669.98 798.77 20.27 o 3 8 1 11.84 -2.42 2.42 o 4 8 1 51.53 61.71 11.74 o 5 8 1 311.03 288.71 14.00 o 6 8 1 6.46 -7.43 7.43 o 7 8 1 2.33 16.29 15.92 o -7 9 1 556.18 549.09 33.50 o -6 9 1 1211.66 1277.24 26.38 o -5 9 1 2304.60 2387.85 120.25 o -4 9 1 2951.07 3134.03 114.83 o -3 9 1 3104.59 3123.77 43.60 o -2 9 1 3228.99 3384.23 58.51 o -1 9 1 14522.63 14299.40 390.65 o 0 9 1 16011.41 15625.41 305.90 o 1 9 1 8505.75 8127.83 147.31 o 2 9 1 5047.51 5237.96 69.22 o 3 9 1 3588.21 3648.00 102.96 o 4 9 1 3754.82 3753.01 55.38 o 5 9 1 1923.91 1922.57 133.99 o 6 9 1 637.79 650.43 31.84 o 7 9 1 268.29 288.42 16.81 o -7 10 1 0.45 15.61 38.50 o -6 10 1 32.87 58.52 7.73 o -5 10 1 78.12 75.65 13.98 o -4 10 1 0.56 2.41 10.18 o -3 10 1 180.36 194.17 17.85 o -2 10 1 377.57 384.83 9.24 o -1 10 1 199.42 173.96 6.36 o 0 10 1 456.43 481.96 31.25 o 1 10 1 2.86 18.96 11.30 o 2 10 1 0.96 5.66 3.22 o 3 10 1 365.33 366.74 7.44 o 4 10 1 284.26 350.32 9.30 o 5 10 1 101.54 115.74 9.16 o 6 10 1 9.31 8.52 7.83 o 7 10 1 0.94 9.24 18.32 o -7 11 1 439.11 455.34 26.65 o -6 11 1 833.49 825.22 65.37 o -5 11 1 1326.13 1399.78 28.76 o -4 11 1 3562.30 3914.77 58.30 o -3 11 1 3728.41 4156.22 88.48 o -2 11 1 4023.14 4180.63 107.67 o -1 11 1 3755.18 3548.55 119.36 o 0 11 1 6639.34 6796.52 184.29 o 1 11 1 6603.74 6556.66 164.25 o 2 11 1 2996.38 3034.38 66.39 o 3 11 1 3542.38 3611.92 52.99 o 4 11 1 3277.18 3313.51 68.69 o 5 11 1 794.83 739.80 40.54 o 6 11 1 339.86 346.11 29.06 o 7 11 1 256.57 270.97 17.71 o -7 12 1 0.69 31.10 12.59 o -6 12 1 21.15 58.86 16.29 o -5 12 1 33.86 3.34 5.77 o -4 12 1 27.88 31.90 6.14 o -3 12 1 215.68 176.52 6.58 o -2 12 1 220.72 210.85 16.88 o -1 12 1 210.12 212.98 15.44 o 0 12 1 17.58 20.81 4.01 o 1 12 1 12.84 13.53 5.03 o 2 12 1 30.68 18.39 5.75 o 3 12 1 92.92 85.35 11.97 o 4 12 1 106.86 122.48 8.17 o 5 12 1 2.75 -1.29 9.07 o 6 12 1 10.50 2.25 8.74 o 7 12 1 8.92 8.51 14.81 o -6 13 1 571.75 517.26 37.76 o -5 13 1 1052.85 1206.28 33.26 o -4 13 1 1737.88 2011.57 40.63 o -3 13 1 3974.30 4254.57 137.23 o -2 13 1 3628.75 3746.53 80.42 o -1 13 1 2766.43 2700.11 100.19 o 0 13 1 1850.63 1726.71 64.01 o 1 13 1 3912.97 3640.49 76.30 o 2 13 1 4263.76 4135.70 56.65 o 3 13 1 2798.70 3048.10 62.09 o 4 13 1 908.12 941.31 22.02 o 5 13 1 251.34 243.73 22.02 o 6 13 1 312.35 314.66 16.80 o -6 14 1 39.65 40.03 10.12 o -5 14 1 14.50 -4.48 8.17 o -4 14 1 0.59 0.75 6.19 o -3 14 1 120.83 112.95 11.00 o -2 14 1 174.09 190.50 13.20 o -1 14 1 30.78 48.08 6.57 o 0 14 1 117.33 138.83 18.06 o 1 14 1 1.33 1.35 3.94 o 2 14 1 21.62 29.15 12.05 o 3 14 1 0.49 3.10 9.94 o 4 14 1 24.07 16.41 6.84 o 5 14 1 8.10 -14.99 14.99 o 6 14 1 7.38 -10.37 10.37 o -6 15 1 795.70 773.41 28.20 o -5 15 1 727.50 828.11 27.47 o -4 15 1 928.44 1074.86 38.61 o -3 15 1 2338.05 2459.98 43.02 o -2 15 1 3048.03 2836.43 166.14 o -1 15 1 2149.30 2235.23 49.24 o 0 15 1 4009.46 4152.40 66.04 o 1 15 1 3630.97 3587.57 103.74 o 2 15 1 2663.14 2429.18 52.26 o 3 15 1 1338.80 1418.06 64.25 o 4 15 1 548.42 628.15 20.96 o 5 15 1 471.13 547.23 47.57 o 6 15 1 253.30 250.99 24.80 o -6 16 1 71.33 71.07 12.25 o -5 16 1 64.41 43.60 10.37 o -4 16 1 6.66 17.62 6.16 o -3 16 1 0.30 24.48 10.92 o -2 16 1 154.71 163.26 14.44 o -1 16 1 295.52 261.50 12.43 o 0 16 1 166.01 137.92 24.80 o 1 16 1 2.28 15.23 5.28 o 2 16 1 7.82 0.19 6.62 o 3 16 1 15.49 7.87 7.77 o 4 16 1 16.39 49.37 28.04 o 5 16 1 12.75 -5.63 9.63 o -6 17 1 437.85 451.25 22.88 o -5 17 1 729.30 746.36 29.62 o -4 17 1 701.65 719.15 97.73 o -3 17 1 1207.95 1265.70 33.87 o -2 17 1 1952.11 2104.18 65.89 o -1 17 1 3008.78 3139.54 245.81 o 0 17 1 3075.10 3035.51 62.81 o 1 17 1 1816.36 1860.75 42.14 o 2 17 1 1067.93 968.76 44.60 o 3 17 1 804.79 786.77 30.85 o 4 17 1 879.04 836.31 67.93 o 5 17 1 668.14 745.54 28.93 o -5 18 1 126.96 170.61 79.04 o -4 18 1 100.09 104.74 10.87 o -3 18 1 50.44 51.71 8.96 o -2 18 1 64.82 33.99 8.85 o -1 18 1 94.50 58.80 9.38 o 0 18 1 55.77 62.90 12.59 o 1 18 1 122.10 123.14 10.43 o 2 18 1 47.34 54.85 17.03 o 3 18 1 14.02 -1.01 6.39 o 4 18 1 9.50 12.18 46.27 o 5 18 1 4.82 32.95 23.32 o -5 19 1 442.52 494.58 36.28 o -4 19 1 731.38 615.63 36.65 o -3 19 1 772.91 833.50 27.09 o -2 19 1 1166.66 1169.48 32.00 o -1 19 1 1309.06 1298.51 34.15 o 0 19 1 1466.72 1374.09 34.93 o 1 19 1 1425.86 1313.50 42.20 o 2 19 1 753.90 797.72 70.34 o 3 19 1 935.42 919.61 56.82 o 4 19 1 874.18 1078.37 51.83 o 5 19 1 355.06 333.83 21.88 o -4 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