#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013078.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_2013078_Fobs loop_ _publ_author_name 'G\"unesundefined, Minna' 'Valkonen, Jussi' _publ_section_title ; Polymorphism in Cs[AgZn(NCS)~4~] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i161 _journal_page_last i163 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.353 _cell_angle_gamma 90.000 _cell_length_a 13.9641 _cell_length_b 14.8511 _cell_length_c 13.3891 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.7112 _[local]_cod_data_source_file iz1027IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' cad4 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 970.10 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 21325.92 20372.82 440.89 o 4 0 0 941096.63 861649.06 9051.51 o 6 0 0 19844.00 18915.61 422.34 o 8 0 0 127380.07 120776.91 2293.21 o 10 0 0 12.97 -279.09 332.01 o 12 0 0 18184.88 17547.34 607.33 o 14 0 0 421.90 -425.77 457.25 o 16 0 0 4392.69 4352.26 916.71 o 18 0 0 26.58 121.38 1328.06 o 3 1 0 2250.76 2156.47 219.97 o 5 1 0 2283.17 2640.96 254.92 o 7 1 0 55359.26 55370.45 2158.93 o 9 1 0 7878.20 8582.09 395.26 o 11 1 0 9610.86 10174.15 480.95 o 13 1 0 868.20 580.12 507.39 o 15 1 0 522.37 1242.72 469.41 o 17 1 0 56.81 536.03 609.90 o 2 2 0 15492.35 16085.76 283.69 o 4 2 0 34765.90 37196.11 953.80 o 6 2 0 9442.45 8995.07 314.36 o 8 2 0 35907.15 36511.37 768.95 o 10 2 0 237.69 29.73 355.40 o 12 2 0 4498.27 3911.64 433.12 o 14 2 0 457.11 -565.84 565.84 o 16 2 0 85.82 409.67 848.74 o 1 3 0 267586.50 278470.78 1949.93 o 3 3 0 73466.74 77391.40 1444.34 o 5 3 0 146602.89 148775.56 2080.26 o 7 3 0 7895.20 8644.01 342.44 o 9 3 0 24574.30 25036.39 1494.13 o 11 3 0 5641.07 6445.68 456.42 o 13 3 0 3306.21 4029.34 1031.28 o 15 3 0 2239.52 2719.75 542.34 o 17 3 0 421.58 795.66 620.93 o 0 4 0 2251.20 2450.93 228.24 o 2 4 0 28759.64 31118.54 814.82 o 4 4 0 1359.52 1153.39 241.35 o 6 4 0 25662.43 26846.64 589.90 o 8 4 0 27025.87 27744.67 723.85 o 10 4 0 366.15 827.92 874.48 o 12 4 0 1991.81 2320.63 427.09 o 14 4 0 35.74 -189.90 600.90 o 16 4 0 100.79 210.19 540.44 o 1 5 0 37610.20 41795.53 853.93 o 3 5 0 5495.49 5878.93 286.19 o 5 5 0 2437.56 2471.71 267.83 o 7 5 0 13521.18 14052.52 422.01 o 9 5 0 1505.73 2048.82 371.80 o 11 5 0 1468.80 1072.15 403.40 o 13 5 0 1687.86 1634.36 466.23 o 15 5 0 4.33 -204.51 521.31 o 17 5 0 40.48 -281.82 1309.35 o 0 6 0 427474.03 433114.94 4578.91 o 2 6 0 14726.84 15836.11 352.70 o 4 6 0 215246.67 234083.53 2791.01 o 6 6 0 17082.96 17541.28 433.73 o 8 6 0 10532.04 10934.61 601.31 o 10 6 0 7.04 20.39 338.82 o 12 6 0 3520.85 3714.67 851.22 o 14 6 0 134.07 390.58 476.12 o 16 6 0 758.12 255.21 616.69 o 1 7 0 10781.11 12004.77 342.49 o 3 7 0 6163.88 6901.17 303.89 o 5 7 0 798.34 1035.85 274.47 o 7 7 0 15419.90 15126.61 491.46 o 9 7 0 8443.66 8613.47 459.52 o 11 7 0 3340.35 3756.94 601.00 o 13 7 0 3237.25 2592.86 640.74 o 15 7 0 208.30 348.99 619.61 o 0 8 0 120.32 295.19 239.58 o 2 8 0 3145.84 3405.97 289.39 o 4 8 0 11257.63 11395.64 380.54 o 6 8 0 3409.78 3766.58 363.76 o 8 8 0 23057.45 24206.14 615.43 o 10 8 0 563.70 86.67 406.56 o 12 8 0 4440.89 4973.89 505.50 o 14 8 0 135.44 -505.10 505.10 o 16 8 0 155.05 675.85 576.66 o 1 9 0 92991.56 99064.45 2047.91 o 3 9 0 31001.41 32258.40 686.02 o 5 9 0 46445.10 47291.31 1695.68 o 7 9 0 5606.14 5658.64 429.96 o 9 9 0 3450.91 3042.14 454.66 o 11 9 0 3645.05 3604.14 512.32 o 13 9 0 393.56 -276.59 527.22 o 15 9 0 972.55 1105.97 591.91 o 0 10 0 18006.41 17210.15 674.24 o 2 10 0 5833.50 6074.33 363.83 o 4 10 0 36843.00 37741.55 846.73 o 6 10 0 7265.49 7201.43 486.54 o 8 10 0 17083.58 19206.92 612.17 o 10 10 0 4.82 361.23 428.12 o 12 10 0 3791.83 3584.88 622.04 o 14 10 0 52.04 546.92 565.86 o 1 11 0 60.32 -336.69 336.69 o 3 11 0 5907.71 6409.06 423.40 o 5 11 0 139.81 244.86 355.36 o 7 11 0 5998.16 6814.95 589.40 o 9 11 0 4940.00 4743.35 503.72 o 11 11 0 10.46 525.16 483.99 o 13 11 0 1466.59 1193.30 888.54 o 15 11 0 62.22 -188.58 605.08 o 0 12 0 70576.94 67037.86 1359.69 o 2 12 0 6151.47 6803.66 429.67 o 4 12 0 24569.76 24316.84 652.28 o 6 12 0 6369.65 6677.85 495.86 o 8 12 0 3419.19 3790.70 487.60 o 10 12 0 148.73 5.46 450.70 o 12 12 0 263.36 290.16 515.55 o 14 12 0 44.06 -296.91 586.56 o 1 13 0 154.25 453.62 363.68 o 3 13 0 2991.68 2607.80 420.01 o 5 13 0 64.40 637.18 383.40 o 7 13 0 5054.48 4838.81 525.88 o 9 13 0 4110.62 4753.53 1426.52 o 11 13 0 483.01 71.70 540.63 o 13 13 0 928.98 1622.78 629.92 o 0 14 0 4.44 606.38 368.41 o 2 14 0 261.13 -163.95 393.32 o 4 14 0 938.23 819.21 446.08 o 6 14 0 130.03 618.84 465.29 o 8 14 0 2927.11 3985.15 844.17 o 10 14 0 955.38 1386.89 520.68 o 12 14 0 527.26 870.12 585.03 o 1 15 0 8616.91 8995.29 567.32 o 3 15 0 1261.62 922.94 454.68 o 5 15 0 2724.38 3386.27 1094.38 o 7 15 0 12.26 300.31 457.53 o 9 15 0 47.81 57.80 1243.88 o 11 15 0 144.32 -132.50 603.45 o 0 16 0 23.23 -389.90 446.36 o 2 16 0 258.13 -326.93 696.77 o 4 16 0 262.98 -479.43 479.43 o 6 16 0 188.59 684.68 509.71 o 8 16 0 1230.23 1283.64 542.04 o 10 16 0 85.15 215.46 1087.23 o 1 17 0 59.92 -494.33 494.33 o 3 17 0 2931.70 3029.34 538.56 o 5 17 0 339.20 495.12 528.79 o 7 17 0 2096.91 2273.44 611.75 o 9 17 0 679.39 1348.83 583.49 o 0 18 0 7782.92 7238.46 644.90 o 2 18 0 517.86 -565.41 565.41 o 4 18 0 3920.36 3907.85 641.36 o 6 18 0 1224.94 1475.70 907.24 o 8 18 0 519.01 189.39 649.60 o 1 19 0 466.31 1827.38 547.88 o 3 19 0 208.12 883.94 582.43 o 5 19 0 155.28 -434.32 944.61 o 7 19 0 386.72 305.45 780.94 o 0 20 0 228.76 347.75 865.11 o 2 20 0 2.32 269.20 621.40 o 4 20 0 4.20 -235.28 766.90 o -17 1 1 846.79 1177.02 599.62 o -15 1 1 1266.03 2528.81 481.13 o -13 1 1 3111.87 3747.48 816.13 o -11 1 1 2165.35 2584.81 375.34 o -9 1 1 12173.33 12128.03 440.12 o -7 1 1 83.91 -80.82 239.71 o -5 1 1 11083.77 11105.25 314.57 o -3 1 1 431.37 505.08 208.33 o 1 1 1 4843.74 4543.91 190.39 o 3 1 1 19860.60 19425.46 388.13 o 5 1 1 10458.33 9283.15 316.02 o 7 1 1 14008.39 12702.21 387.27 o 9 1 1 1836.51 1898.78 338.96 o 11 1 1 5351.27 5350.27 580.02 o 13 1 1 465.93 694.44 436.48 o 15 1 1 1241.21 1208.87 816.05 o 17 1 1 54.17 -369.42 608.42 o -18 2 1 759.69 1062.21 635.76 o -16 2 1 207.83 160.54 692.09 o -14 2 1 4487.92 4002.95 1162.29 o -12 2 1 3539.00 3239.18 413.86 o -10 2 1 17460.44 17194.27 550.06 o -8 2 1 14490.82 13777.10 400.39 o -6 2 1 36068.19 36305.51 826.04 o -4 2 1 91091.41 94506.84 2613.04 o -2 2 1 15622.09 17022.34 371.70 o 0 2 1 1944.24 1990.75 186.91 o 2 2 1 708.60 762.80 502.76 o 4 2 1 9239.36 9742.74 311.12 o 6 2 1 2950.86 2907.29 274.52 o 8 2 1 3111.99 3079.46 325.66 o 10 2 1 1060.79 746.02 359.31 o 12 2 1 4034.42 3923.84 489.18 o 14 2 1 258.82 213.06 474.49 o 16 2 1 685.10 1073.03 1344.46 o -17 3 1 0.16 -35.15 820.68 o -15 3 1 255.77 988.76 472.82 o -13 3 1 320.07 45.86 771.59 o -11 3 1 264.33 -141.70 605.58 o -9 3 1 243.58 101.16 313.92 o -7 3 1 62.63 339.01 336.69 o -5 3 1 5485.95 5402.68 284.54 o -3 3 1 5589.77 6188.75 254.77 o -1 3 1 3574.52 3815.17 216.73 o 1 3 1 430.51 527.71 206.66 o 3 3 1 18497.33 18439.36 348.02 o 5 3 1 354.35 670.39 246.33 o 7 3 1 2727.65 2322.19 289.37 o 9 3 1 443.89 396.11 855.78 o 11 3 1 381.13 622.30 547.13 o 13 3 1 50.61 -134.82 468.67 o 15 3 1 79.63 192.92 524.63 o 17 3 1 92.24 342.93 615.00 o -18 4 1 663.80 838.30 625.15 o -16 4 1 5.55 486.18 706.11 o -14 4 1 4296.30 5121.96 512.59 o -12 4 1 58.96 713.40 734.17 o -10 4 1 15227.94 15779.79 529.42 o -8 4 1 792.79 892.60 523.77 o -6 4 1 30978.68 31587.49 666.48 o -4 4 1 14511.46 15720.80 339.50 o -2 4 1 17914.19 19330.57 409.47 o 0 4 1 233.40 138.73 514.41 o 2 4 1 55.31 432.56 241.38 o 4 4 1 2047.12 2105.91 256.30 o 6 4 1 503.09 577.08 243.03 o 8 4 1 426.71 713.28 312.47 o 10 4 1 532.81 668.72 346.78 o 12 4 1 905.10 1092.87 424.68 o 14 4 1 520.85 996.70 495.97 o 16 4 1 671.19 -371.96 627.62 o -17 5 1 141.62 -227.60 603.29 o -15 5 1 817.02 1504.29 499.28 o -13 5 1 1211.37 1262.14 446.09 o -11 5 1 4901.86 4991.95 505.17 o -9 5 1 3984.74 4470.43 374.19 o -7 5 1 19961.01 20743.34 468.59 o -5 5 1 11617.25 11987.90 340.91 o -3 5 1 53126.28 53668.05 3169.00 o -1 5 1 8204.38 8199.46 517.29 o 1 5 1 135143.52 145277.48 2828.11 o 3 5 1 643.59 668.14 239.59 o 5 5 1 70223.13 71774.07 1451.95 o 7 5 1 4761.17 4784.52 364.95 o 9 5 1 14822.73 14353.29 521.24 o 11 5 1 3725.47 3240.81 451.43 o 13 5 1 1680.87 2208.37 479.49 o 15 5 1 752.24 1165.04 1103.63 o 17 5 1 391.43 97.78 1335.09 o -16 6 1 231.91 -45.54 591.64 o -14 6 1 355.47 -165.55 1005.41 o -12 6 1 505.57 887.34 472.31 o -10 6 1 1345.36 1087.68 384.98 o -8 6 1 5830.48 5780.10 376.71 o -6 6 1 1100.11 1633.29 544.83 o -4 6 1 3301.08 3812.45 277.78 o -2 6 1 4323.01 4169.01 272.91 o 0 6 1 72.35 -20.20 233.10 o 2 6 1 2043.67 2317.32 257.91 o 4 6 1 113.08 498.19 241.11 o 6 6 1 278.58 333.76 275.74 o 8 6 1 480.23 82.44 347.16 o 10 6 1 1047.77 901.94 430.24 o 12 6 1 81.16 861.52 418.28 o 14 6 1 3.62 -773.92 773.92 o 16 6 1 101.22 467.63 591.88 o -17 7 1 325.35 200.93 820.69 o -15 7 1 904.79 0.66 565.42 o -13 7 1 2371.23 2813.72 958.74 o -11 7 1 569.63 223.20 390.02 o -9 7 1 3887.97 4177.98 661.84 o -7 7 1 51.02 -29.72 315.67 o -5 7 1 1648.05 1267.81 281.10 o -3 7 1 1080.32 1196.35 254.88 o -1 7 1 11658.89 12150.13 340.97 o 1 7 1 172.63 394.33 249.51 o 3 7 1 17749.10 19059.72 1119.34 o 5 7 1 445.90 500.71 409.19 o 7 7 1 6031.37 6106.10 393.60 o 9 7 1 86.59 361.32 586.87 o 11 7 1 1554.61 2160.92 446.97 o 13 7 1 0.72 -479.15 479.15 o 15 7 1 577.63 1314.28 592.71 o -16 8 1 4.73 -720.14 879.13 o -14 8 1 1555.04 1285.39 893.22 o -12 8 1 96.64 -60.70 542.45 o -10 8 1 5164.62 5676.05 666.55 o -8 8 1 10390.68 11239.72 482.93 o -6 8 1 15076.98 14545.09 464.63 o -4 8 1 7443.48 7578.81 339.01 o -2 8 1 26212.10 25086.79 510.32 o 0 8 1 1001.19 1098.05 257.94 o 2 8 1 5111.08 4514.04 309.18 o 4 8 1 1490.96 1674.89 706.19 o 6 8 1 142.48 46.14 323.60 o 8 8 1 2710.81 2274.18 404.63 o 10 8 1 304.26 1080.23 419.95 o 12 8 1 1263.91 1033.13 483.37 o 14 8 1 4.30 629.65 972.66 o 16 8 1 380.01 721.28 1148.04 o -15 9 1 250.93 -433.72 572.10 o -13 9 1 372.35 78.89 485.94 o -11 9 1 29.21 -127.91 441.42 o -9 9 1 717.40 519.29 380.23 o -7 9 1 527.53 900.68 432.57 o -5 9 1 3265.60 2996.05 352.22 o -3 9 1 821.50 790.33 274.41 o -1 9 1 89.17 108.10 254.55 o 1 9 1 1191.65 888.57 284.39 o 3 9 1 1455.28 1859.55 353.09 o 5 9 1 496.57 226.81 337.28 o 7 9 1 955.36 446.03 493.37 o 9 9 1 493.29 318.58 393.33 o 11 9 1 45.07 471.53 839.39 o 13 9 1 17.09 -82.66 498.77 o 15 9 1 13.67 -205.87 741.19 o -16 10 1 4.24 -257.02 1267.26 o -14 10 1 717.85 1655.50 647.68 o -12 10 1 3.59 407.03 633.63 o -10 10 1 2326.97 2784.99 461.10 o -8 10 1 2879.65 2646.22 456.01 o -6 10 1 283.39 118.21 343.85 o -4 10 1 6539.35 6565.27 391.99 o -2 10 1 1906.62 1766.71 319.01 o 0 10 1 1212.00 495.72 327.38 o 2 10 1 6998.21 7177.76 460.83 o 4 10 1 519.12 436.10 322.09 o 6 10 1 3377.02 2793.87 405.13 o 8 10 1 10.64 -197.87 509.71 o 10 10 1 2379.79 2787.42 464.62 o 12 10 1 90.91 257.74 862.77 o 14 10 1 572.01 1229.11 613.33 o -15 11 1 182.45 558.43 584.91 o -13 11 1 73.80 639.72 506.59 o -11 11 1 628.76 1017.24 459.29 o -9 11 1 193.57 201.56 421.12 o -7 11 1 2164.08 1850.45 419.01 o -5 11 1 458.88 591.23 350.09 o -3 11 1 3446.80 2993.23 386.91 o -1 11 1 633.81 300.77 323.25 o 1 11 1 1732.98 1850.71 348.87 o 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1 1011.81 215.62 477.13 o 0 16 1 242.65 649.73 451.71 o 2 16 1 458.64 822.21 935.27 o 4 16 1 106.76 -14.96 499.27 o 6 16 1 197.20 1012.88 481.92 o 8 16 1 14.90 -428.77 585.35 o 10 16 1 62.12 -123.12 581.51 o -9 17 1 186.85 982.83 708.46 o -7 17 1 7.97 301.05 554.77 o -5 17 1 418.47 772.23 536.41 o -3 17 1 85.21 304.08 492.65 o -1 17 1 743.99 676.26 802.00 o 1 17 1 217.63 98.23 1253.25 o 3 17 1 223.58 403.65 501.92 o 5 17 1 922.29 1051.61 550.56 o 7 17 1 62.51 427.75 562.10 o 9 17 1 132.38 -633.21 633.21 o -8 18 1 294.95 -455.94 621.65 o -6 18 1 30.35 -4.17 958.63 o -4 18 1 1004.02 670.08 557.18 o -2 18 1 693.52 584.55 539.85 o 0 18 1 1929.14 2823.21 524.07 o 2 18 1 15.82 346.25 736.51 o 4 18 1 1836.32 1693.41 993.78 o 6 18 1 289.40 501.36 598.06 o 8 18 1 132.08 -272.72 797.30 o -7 19 1 208.42 582.40 615.56 o -5 19 1 300.11 -603.79 603.79 o -3 19 1 1559.01 1191.96 613.35 o -1 19 1 2821.26 3194.70 640.72 o 1 19 1 598.97 1032.93 682.75 o 3 19 1 1803.27 1781.73 1510.54 o 5 19 1 24.73 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