#------------------------------------------------------------------------------ #$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/52/92/1529217.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1529217 _cell_angle_alpha 90.000 _cell_angle_beta 119.203 _cell_angle_gamma 90.000 _cell_length_a 17.1262 _cell_length_b 10.3435 _cell_length_c 17.2582 _exptl_crystal_F_000 1656.98 _reflns_d_resolution_high 0.7152 _cod_data_source_file EnrSnBr4Cl2.fcf _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' abs in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 465.14 _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 2 0 0 51296.67 48348.64 890.85 o 3 0 0 53263.84 52125.91 798.49 o 4 0 0 404.33 473.50 124.17 o 5 0 0 131.18 382.49 130.48 o 6 0 0 11829.85 11456.71 389.37 o 7 0 0 4487.10 5675.66 344.06 o 8 0 0 5034.20 4561.79 488.37 o 9 0 0 61.09 271.80 161.91 o 10 0 0 2.63 106.62 166.65 o 11 0 0 901.47 1099.64 344.40 o 12 0 0 4.14 186.34 296.89 o 13 0 0 20477.45 21456.93 971.23 o 14 0 0 15014.16 14740.96 897.47 o 15 0 0 427.66 -194.22 343.23 o 16 0 0 480.27 112.55 399.89 o 17 0 0 3562.91 3282.37 606.68 o 18 0 0 1603.26 621.92 673.21 o 19 0 0 34.04 -312.03 694.58 o 1 1 0 68593.82 67559.63 722.87 o 2 1 0 32267.74 30309.08 357.24 o 3 1 0 554.91 1049.26 90.48 o 4 1 0 2761.48 2460.94 122.27 o 5 1 0 7441.72 7785.76 211.67 o 6 1 0 1029.89 1186.45 124.17 o 7 1 0 34746.75 36140.06 555.99 o 8 1 0 20.59 77.96 129.20 o 9 1 0 1865.23 1797.69 178.26 o 10 1 0 4034.61 4264.22 327.28 o 11 1 0 1109.36 861.89 198.99 o 12 1 0 8150.62 8090.91 492.41 o 13 1 0 19014.36 20026.33 671.77 o 14 1 0 2454.75 2354.58 343.69 o 15 1 0 10507.83 10028.39 1025.68 o 16 1 0 261.19 117.12 249.89 o 17 1 0 188.18 90.30 368.11 o 18 1 0 30.27 -365.09 365.09 o 19 1 0 218.09 -87.37 386.33 o 0 2 0 13368.70 15108.74 280.18 o 1 2 0 6330.75 6746.94 144.94 o 2 2 0 17539.39 16674.22 231.63 o 3 2 0 1071.93 1160.21 83.20 o 4 2 0 1726.22 1936.50 111.00 o 5 2 0 2908.28 2854.97 161.21 o 6 2 0 1046.10 890.61 115.33 o 7 2 0 476.66 505.54 108.39 o 8 2 0 9814.71 10196.95 316.93 o 9 2 0 11311.68 11264.93 360.92 o 10 2 0 256.29 48.38 167.24 o 11 2 0 28093.11 27471.40 650.28 o 12 2 0 24672.47 25649.47 751.42 o 13 2 0 2678.93 3894.40 389.15 o 14 2 0 45674.48 47483.46 1086.70 o 15 2 0 1170.15 710.28 294.44 o 16 2 0 813.30 326.40 361.16 o 17 2 0 3156.00 2941.74 698.92 o 18 2 0 1179.68 668.76 428.60 o 19 2 0 275.44 -41.36 414.19 o 20 2 0 1261.49 1748.21 829.23 o 1 3 0 44559.87 44767.66 482.95 o 2 3 0 5533.82 5655.66 149.62 o 3 3 0 3118.54 3574.40 162.16 o 4 3 0 19591.96 19732.30 317.95 o 5 3 0 0.16 -65.15 65.15 o 6 3 0 42.20 57.99 86.54 o 7 3 0 4773.57 5377.66 333.25 o 8 3 0 2240.33 1930.89 169.47 o 9 3 0 18561.88 17693.62 489.99 o 10 3 0 8485.86 7311.80 413.36 o 11 3 0 972.27 516.93 212.29 o 12 3 0 18042.36 18783.08 583.15 o 13 3 0 15498.89 15251.42 670.94 o 14 3 0 29.93 531.55 340.25 o 15 3 0 2662.46 2345.00 454.75 o 16 3 0 4673.06 4363.15 598.72 o 17 3 0 49.61 -320.69 368.98 o 18 3 0 1560.61 1458.07 491.48 o 19 3 0 2065.43 2268.65 564.04 o 20 3 0 1.17 -641.15 812.13 o 0 4 0 39677.89 39789.50 676.23 o 1 4 0 8109.57 8524.98 219.95 o 2 4 0 19101.43 19203.63 308.31 o 3 4 0 91785.28 89599.12 908.23 o 4 4 0 11078.83 10483.41 243.64 o 5 4 0 9647.94 10050.04 257.41 o 6 4 0 7427.15 7793.86 254.37 o 7 4 0 3525.59 3642.72 214.57 o 8 4 0 821.57 863.44 164.55 o 9 4 0 51.21 122.11 151.88 o 10 4 0 12022.01 11859.82 490.48 o 11 4 0 10127.08 9773.62 500.88 o 12 4 0 383.95 207.80 274.17 o 13 4 0 616.45 371.78 467.99 o 14 4 0 13.01 -8.82 348.32 o 15 4 0 127.27 -298.99 372.72 o 16 4 0 489.44 690.12 430.35 o 17 4 0 1108.77 1034.13 518.91 o 18 4 0 11.06 -432.59 432.59 o 19 4 0 127.72 441.64 497.52 o 1 5 0 13682.25 14852.05 289.59 o 2 5 0 46075.69 46572.43 582.23 o 3 5 0 1575.13 1643.17 168.90 o 4 5 0 25896.92 25714.58 422.25 o 5 5 0 28350.81 28077.48 462.73 o 6 5 0 3070.60 3548.90 205.19 o 7 5 0 107.15 181.95 118.41 o 8 5 0 140.33 155.61 198.86 o 9 5 0 397.67 52.50 170.06 o 10 5 0 3691.24 4372.81 434.95 o 11 5 0 1796.36 1757.23 377.27 o 12 5 0 10.96 -170.28 271.62 o 13 5 0 2032.41 1217.35 361.09 o 14 5 0 236.45 -129.41 371.22 o 15 5 0 324.24 660.63 426.67 o 16 5 0 1055.33 1183.51 483.41 o 17 5 0 2434.38 3197.13 588.91 o 18 5 0 2491.77 1419.17 608.50 o 19 5 0 269.84 -602.68 790.76 o 0 6 0 3705.80 3643.08 265.92 o 1 6 0 953.49 1196.45 127.33 o 2 6 0 3579.84 3799.99 196.34 o 3 6 0 19304.27 20031.52 380.99 o 4 6 0 17912.91 18081.22 371.64 o 5 6 0 1753.20 1824.14 178.58 o 6 6 0 2164.09 2189.34 185.58 o 7 6 0 916.89 812.83 156.18 o 8 6 0 1035.65 491.51 181.81 o 9 6 0 2606.80 2805.55 340.83 o 10 6 0 825.05 699.88 272.43 o 11 6 0 7313.17 6902.03 543.76 o 12 6 0 2322.14 2234.67 397.02 o 13 6 0 166.30 335.24 318.86 o 14 6 0 1674.00 1922.41 503.79 o 15 6 0 5969.04 4844.61 724.29 o 16 6 0 1730.82 1132.79 483.11 o 17 6 0 8924.47 7778.61 816.97 o 18 6 0 6.34 -156.71 469.23 o 1 7 0 3475.98 3462.91 206.42 o 2 7 0 2526.96 2694.64 187.17 o 3 7 0 2314.24 2275.54 217.92 o 4 7 0 9622.37 10577.14 388.68 o 5 7 0 305.98 211.95 131.52 o 6 7 0 7288.10 7728.03 325.07 o 7 7 0 1513.77 1702.35 226.17 o 8 7 0 84.89 107.90 217.45 o 9 7 0 7449.06 7574.02 510.09 o 10 7 0 8351.52 8336.57 988.66 o 11 7 0 127.89 302.18 273.79 o 12 7 0 3794.29 3798.94 690.06 o 13 7 0 1266.81 1688.52 452.22 o 14 7 0 1515.30 1890.37 407.74 o 15 7 0 1207.68 1369.62 517.41 o 16 7 0 7593.82 8192.79 824.37 o 17 7 0 239.78 313.72 576.29 o 0 8 0 129.42 480.47 227.09 o 1 8 0 7379.34 7730.81 314.89 o 2 8 0 1577.65 1845.45 187.72 o 3 8 0 9486.96 9894.00 346.87 o 4 8 0 4963.44 5741.16 291.29 o 5 8 0 12533.65 13691.17 391.45 o 6 8 0 1825.72 2070.48 238.66 o 7 8 0 9732.08 10947.31 663.02 o 8 8 0 5031.82 5375.36 430.18 o 9 8 0 379.74 850.42 328.00 o 10 8 0 5204.52 4884.33 603.18 o 11 8 0 434.00 -311.08 311.08 o 12 8 0 5055.76 6118.29 642.07 o 13 8 0 208.35 357.59 413.58 o 14 8 0 7.33 -55.88 397.22 o 15 8 0 3153.23 2760.27 867.69 o 16 8 0 549.49 373.29 588.45 o 17 8 0 1070.78 1179.72 1010.89 o 1 9 0 628.58 253.51 184.76 o 2 9 0 18766.90 19357.67 629.96 o 3 9 0 12894.70 13436.80 649.34 o 4 9 0 12088.88 11630.11 739.39 o 5 9 0 39.69 -205.86 224.18 o 6 9 0 2.78 -184.77 238.54 o 7 9 0 1489.69 1346.60 564.22 o 8 9 0 2571.63 2710.16 427.49 o 9 9 0 762.77 -48.38 312.27 o 10 9 0 8.55 -249.52 307.95 o 11 9 0 1987.22 1551.68 527.43 o 12 9 0 299.77 86.12 382.76 o 13 9 0 1498.64 989.16 645.37 o 14 9 0 47.12 -431.17 431.17 o 15 9 0 263.97 -795.03 795.03 o 0 10 0 65.41 111.82 330.19 o 1 10 0 2398.44 2196.72 290.25 o 2 10 0 4711.32 4915.46 605.98 o 3 10 0 874.51 604.88 276.83 o 4 10 0 3624.15 3298.17 406.67 o 5 10 0 137.60 398.49 287.82 o 6 10 0 1569.87 1503.41 358.96 o 7 10 0 4504.29 3977.21 1281.24 o 8 10 0 184.41 -376.70 376.70 o 9 10 0 4153.21 4010.59 700.80 o 10 10 0 2285.37 2156.04 866.63 o 11 10 0 5.73 -207.16 516.44 o 12 10 0 174.53 -57.33 632.61 o 13 10 0 51.82 63.17 935.02 o 14 10 0 254.44 -728.78 801.44 o 1 11 0 23.75 108.61 265.83 o 2 11 0 54.24 -53.00 254.14 o 3 11 0 91.05 256.00 295.08 o 4 11 0 71.25 -261.56 261.56 o 5 11 0 30.69 -48.36 301.56 o 6 11 0 118.13 143.88 400.10 o 7 11 0 83.39 -394.02 394.02 o 8 11 0 689.12 19.74 839.91 o 9 11 0 242.24 -27.66 454.88 o 10 11 0 1821.64 2209.33 688.59 o 11 11 0 342.82 581.14 592.98 o 12 11 0 1.98 275.23 626.77 o 0 12 0 30.48 153.88 555.67 o 1 12 0 1197.62 1606.67 497.40 o 2 12 0 1355.21 1089.07 472.89 o 3 12 0 27.68 -145.37 323.83 o 4 12 0 1815.81 1309.16 381.66 o 5 12 0 1125.13 844.00 473.94 o 6 12 0 21.11 -405.14 405.14 o 7 12 0 995.36 1320.59 1423.36 o 8 12 0 1836.08 1426.25 1305.82 o 9 12 0 1104.92 466.48 592.31 o 10 12 0 740.77 1634.46 901.89 o 1 13 0 293.28 195.06 453.59 o 2 13 0 2385.17 2530.04 604.48 o 3 13 0 1523.67 609.91 506.93 o 4 13 0 179.09 -429.98 446.22 o 5 13 0 24.54 354.03 509.39 o 6 13 0 543.16 317.60 659.32 o 7 13 0 8.91 -598.41 598.41 o 8 13 0 16.35 1337.87 754.42 o 0 14 0 24.12 40.61 713.82 o 1 14 0 633.90 1162.63 773.66 o 2 14 0 238.03 1280.17 777.93 o 3 14 0 307.36 884.79 748.01 o -20 1 1 504.85 472.62 634.74 o -19 1 1 431.61 -245.23 457.05 o -18 1 1 60.65 -314.85 314.85 o -17 1 1 505.18 291.59 357.28 o -16 1 1 8.41 -52.72 257.84 o -15 1 1 236.35 23.03 235.57 o -14 1 1 1033.17 1471.40 307.33 o -13 1 1 11348.53 12205.12 820.24 o -12 1 1 272.36 40.26 176.08 o -11 1 1 10158.74 10952.40 466.10 o -10 1 1 252.68 518.59 141.34 o -9 1 1 4365.09 3916.52 275.42 o -8 1 1 36626.73 37432.06 722.82 o -7 1 1 468.90 357.85 120.41 o -6 1 1 1865.61 1726.73 160.41 o -5 1 1 37183.96 36638.28 482.89 o -4 1 1 689.03 785.47 83.76 o -3 1 1 800.32 990.22 73.75 o -2 1 1 1363.56 1485.90 98.04 o -1 1 1 951.14 1136.83 62.52 o 0 1 1 488.07 401.43 39.22 o 1 1 1 1515.35 1796.02 80.08 o 2 1 1 136.78 206.26 53.59 o 3 1 1 6690.30 6466.34 190.50 o 4 1 1 90186.38 87856.48 994.13 o 5 1 1 195.40 207.52 79.06 o 6 1 1 27708.97 27549.11 440.71 o 7 1 1 4733.46 4675.18 218.04 o 8 1 1 2010.36 2044.48 174.95 o 9 1 1 303.97 154.95 162.11 o 10 1 1 378.53 127.05 156.58 o 11 1 1 43.74 34.30 197.73 o 12 1 1 348.61 237.19 209.18 o 13 1 1 75.52 18.72 220.76 o 14 1 1 1651.10 1300.09 309.89 o 15 1 1 2901.16 2589.03 382.04 o 16 1 1 647.10 377.97 273.21 o 17 1 1 49.38 250.68 370.05 o 18 1 1 705.11 632.53 432.59 o 19 1 1 395.40 164.04 444.06 o -20 2 1 11.10 -136.36 446.38 o -19 2 1 9.62 -203.10 376.09 o -18 2 1 7.60 40.97 406.76 o -17 2 1 2203.50 2346.92 474.67 o -16 2 1 3458.82 2525.76 455.75 o -15 2 1 412.25 344.82 360.00 o -14 2 1 3171.00 4045.31 512.48 o -13 2 1 1769.87 1673.01 322.67 o -12 2 1 4875.30 5454.16 360.32 o -11 2 1 2629.83 2712.95 273.09 o -10 2 1 7095.27 7175.55 315.57 o -9 2 1 10331.68 10712.57 345.19 o -8 2 1 7408.88 7549.24 284.71 o -7 2 1 2149.26 2244.60 162.94 o -6 2 1 16058.57 17465.46 329.67 o -5 2 1 15292.07 15942.08 400.63 o -4 2 1 1881.43 1829.70 106.29 o -3 2 1 11162.32 11625.70 216.96 o -2 2 1 5583.83 5000.22 114.47 o -1 2 1 127.15 70.16 39.27 o 0 2 1 686.26 565.29 49.02 o 1 2 1 14018.75 12738.61 277.81 o 2 2 1 12.84 68.16 45.56 o 3 2 1 38555.34 39029.66 450.87 o 4 2 1 6557.70 6246.41 169.30 o 5 2 1 41063.11 39384.45 511.63 o 6 2 1 14945.78 14613.88 362.40 o 7 2 1 2630.86 2401.02 288.96 o 8 2 1 13028.51 12711.54 334.57 o 9 2 1 496.34 316.97 161.04 o 10 2 1 3596.99 3467.42 299.37 o 11 2 1 2667.98 2871.07 339.49 o 12 2 1 1081.22 1032.43 286.27 o 13 2 1 914.95 228.01 243.04 o 14 2 1 2652.11 2525.35 366.13 o 15 2 1 40.95 140.55 275.42 o 16 2 1 368.80 186.88 353.80 o 17 2 1 4.74 -357.31 357.31 o 18 2 1 1156.14 1155.56 490.29 o 19 2 1 216.21 -344.96 404.43 o 20 2 1 16.58 262.87 795.03 o -20 3 1 771.76 177.48 577.26 o -19 3 1 815.72 571.02 489.40 o -18 3 1 1486.33 1282.50 486.47 o -17 3 1 2214.34 1690.63 480.54 o -16 3 1 461.71 -110.89 345.95 o -15 3 1 40.01 -2.35 333.15 o -14 3 1 3362.75 3050.62 832.88 o -13 3 1 5343.12 5376.92 457.54 o -12 3 1 5.04 202.20 230.04 o -11 3 1 374.64 446.88 198.99 o -10 3 1 39896.44 41174.34 711.66 o -9 3 1 5229.23 5097.79 319.14 o -8 3 1 25335.46 24687.68 461.71 o -7 3 1 655.33 339.02 99.07 o -6 3 1 353.97 88.91 84.90 o -5 3 1 1746.74 1909.91 124.17 o -4 3 1 15865.54 16362.70 276.28 o -3 3 1 24.14 -28.88 50.07 o -2 3 1 997.41 1022.15 102.99 o -1 3 1 3115.39 3028.71 112.60 o 0 3 1 36407.21 37053.82 419.31 o 1 3 1 64539.83 64977.52 653.46 o 2 3 1 69.76 125.83 57.54 o 3 3 1 574.03 674.54 83.06 o 4 3 1 2534.29 2204.54 130.97 o 5 3 1 147.32 15.63 70.97 o 6 3 1 2322.61 2465.85 166.62 o 7 3 1 21483.53 21317.87 408.66 o 8 3 1 1816.08 1832.24 218.16 o 9 3 1 14953.56 15021.23 498.77 o 10 3 1 326.79 184.25 185.77 o 11 3 1 900.37 700.42 241.99 o 12 3 1 788.31 558.37 268.35 o 13 3 1 2681.76 2364.20 355.51 o 14 3 1 1532.48 1004.16 382.47 o 15 3 1 166.27 -47.34 337.15 o 16 3 1 9022.00 9168.51 886.58 o 17 3 1 314.72 255.64 465.14 o 18 3 1 6102.37 6009.29 1045.15 o 19 3 1 254.37 -105.28 461.81 o -20 4 1 852.05 181.61 598.10 o -19 4 1 629.17 159.38 525.11 o -18 4 1 129.21 221.28 463.90 o -17 4 1 2.95 280.55 424.44 o -16 4 1 2.69 -344.22 344.22 o -15 4 1 35.84 21.70 375.38 o -14 4 1 7498.60 7859.23 701.11 o -13 4 1 104.80 99.52 275.30 o -12 4 1 6244.06 6736.27 767.79 o -11 4 1 9749.46 10482.96 603.18 o -10 4 1 1065.60 1068.22 211.97 o -9 4 1 24649.31 24700.51 497.49 o -8 4 1 15293.30 14871.18 381.46 o -7 4 1 620.67 303.79 175.02 o -6 4 1 549.26 412.36 125.37 o -5 4 1 7418.58 7495.88 220.42 o -4 4 1 10835.62 10792.61 242.77 o -3 4 1 1605.67 1695.85 112.45 o -2 4 1 10170.49 10438.40 215.65 o -1 4 1 26048.69 25454.29 355.40 o 0 4 1 7557.01 7625.00 219.19 o 1 4 1 56614.26 55956.30 619.82 o 2 4 1 4792.44 5215.94 172.88 o 3 4 1 36252.89 35275.64 477.75 o 4 4 1 16.69 -73.82 73.82 o 5 4 1 10864.78 10498.72 346.65 o 6 4 1 2613.12 2761.07 178.24 o 7 4 1 1531.48 1167.89 178.59 o 8 4 1 26615.17 25339.83 912.29 o 9 4 1 581.60 486.59 210.15 o 10 4 1 5205.04 4616.84 353.51 o 11 4 1 65.40 -3.76 202.68 o 12 4 1 91.36 261.29 253.92 o 13 4 1 151.37 533.95 378.39 o 14 4 1 154.54 245.76 354.36 o 15 4 1 2799.54 2197.73 487.45 o 16 4 1 1751.28 1087.04 461.69 o 17 4 1 3165.42 2658.41 810.57 o 18 4 1 313.03 -555.95 773.17 o 19 4 1 281.44 -506.51 756.56 o -19 5 1 598.20 364.15 514.73 o -18 5 1 2119.08 1941.75 620.32 o -17 5 1 402.87 435.43 452.92 o -16 5 1 129.68 472.86 521.50 o -15 5 1 1202.90 641.00 537.02 o -14 5 1 1312.89 870.88 337.45 o -13 5 1 6251.85 6160.13 541.80 o -12 5 1 2157.64 1923.89 362.20 o -11 5 1 15229.70 15750.84 696.52 o -10 5 1 7.79 -194.06 194.06 o -9 5 1 3920.65 3889.03 291.33 o -8 5 1 816.63 460.38 232.12 o -7 5 1 2.91 55.51 110.25 o -6 5 1 14145.08 14502.48 331.54 o -5 5 1 15684.40 15610.29 328.47 o -4 5 1 5425.18 5231.18 207.75 o -3 5 1 18437.22 18736.40 335.08 o -2 5 1 4693.23 4805.99 187.56 o -1 5 1 13.86 -62.79 63.39 o 0 5 1 17503.35 18280.29 364.15 o 1 5 1 49.67 235.17 79.21 o 2 5 1 64872.60 63506.75 731.03 o 3 5 1 338.56 331.97 118.04 o 4 5 1 50350.60 50494.75 659.11 o 5 5 1 1029.48 1475.84 196.89 o 6 5 1 10231.76 9857.64 302.64 o 7 5 1 3183.11 3372.34 316.02 o 8 5 1 3540.60 4194.02 306.54 o 9 5 1 126.64 25.75 184.50 o 10 5 1 3446.76 4198.29 342.05 o 11 5 1 199.66 206.35 273.03 o 12 5 1 1005.67 936.14 327.37 o 13 5 1 1292.31 1585.67 540.54 o 14 5 1 159.29 -27.72 381.66 o 15 5 1 91.81 -245.30 378.82 o 16 5 1 731.62 -418.20 418.20 o 17 5 1 158.87 605.96 480.56 o 18 5 1 332.98 298.82 508.75 o -19 6 1 838.46 1237.43 989.51 o -18 6 1 1375.47 992.26 509.04 o -17 6 1 40.07 95.44 413.63 o -16 6 1 755.86 212.06 430.50 o -15 6 1 231.72 196.89 555.56 o -14 6 1 37.25 893.38 357.89 o -13 6 1 7188.96 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