#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/30/2013077.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_2013077_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.190 _cell_angle_gamma 90.000 _cell_length_a 9.0398 _cell_length_b 16.6679 _cell_length_c 9.0973 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.8510 _[local]_cod_data_source_file iz1027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.82 _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+1/2, -z+1/2' '-x, -y, -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 5814.80 5903.86 355.11 o 4 0 0 76358.82 75467.38 5652.91 o 6 0 0 32093.38 33776.04 1723.36 o 8 0 0 2.47 23.62 34.33 o 10 0 0 1715.53 1528.92 116.86 o 1 1 0 21.01 88.76 18.71 o 2 1 0 46173.44 47908.85 2532.75 o 3 1 0 4336.44 5321.35 238.38 o 4 1 0 22372.40 23091.92 1093.04 o 5 1 0 2555.78 2500.73 114.73 o 6 1 0 219.22 277.45 21.54 o 7 1 0 22.33 7.96 11.22 o 8 1 0 4880.40 5187.69 177.41 o 9 1 0 15.27 29.39 23.24 o 10 1 0 220.17 235.22 37.81 o 0 2 0 14057.73 127.79 7856.05 o 1 2 0 4662.89 3859.91 67.22 o 2 2 0 2786.53 2822.32 127.34 o 3 2 0 43132.69 45269.21 2320.42 o 4 2 0 523.29 586.64 23.98 o 5 2 0 1227.37 1061.10 58.23 o 6 2 0 498.12 554.08 32.90 o 7 2 0 3754.72 3890.11 156.66 o 8 2 0 152.64 159.23 20.86 o 9 2 0 169.66 115.32 17.44 o 10 2 0 15.71 16.64 26.42 o 1 3 0 28089.06 26733.56 490.94 o 2 3 0 36731.77 34279.34 1411.46 o 3 3 0 194.42 155.35 22.32 o 4 3 0 153.28 212.13 7.74 o 5 3 0 18297.86 19207.91 766.06 o 6 3 0 1894.41 1714.04 47.37 o 7 3 0 517.19 626.92 38.25 o 8 3 0 2109.44 2205.81 84.18 o 9 3 0 522.96 531.73 32.25 o 10 3 0 18.29 27.82 32.09 o 0 4 0 3370.85 2631.06 87.80 o 1 4 0 2126.83 2197.98 42.61 o 2 4 0 11520.11 11550.20 242.58 o 3 4 0 9164.13 9274.98 452.46 o 4 4 0 10.04 64.14 15.84 o 5 4 0 109.25 146.60 22.29 o 6 4 0 70.39 115.41 19.18 o 7 4 0 338.99 366.79 17.75 o 8 4 0 878.65 846.49 37.83 o 9 4 0 454.28 461.78 19.04 o 10 4 0 230.90 241.02 35.06 o 1 5 0 2891.30 2114.99 40.98 o 2 5 0 340.79 342.27 12.57 o 3 5 0 15.13 -0.50 9.91 o 4 5 0 11586.82 11697.40 644.25 o 5 5 0 4779.31 4799.61 152.38 o 6 5 0 1619.61 1629.99 75.90 o 7 5 0 488.36 523.63 26.09 o 8 5 0 76.13 79.77 22.44 o 9 5 0 15.33 8.60 24.86 o 10 5 0 1037.83 954.90 80.96 o 0 6 0 94139.02 90242.94 4375.05 o 1 6 0 869.97 684.69 44.33 o 2 6 0 8769.12 8305.07 152.55 o 3 6 0 23907.30 22584.54 432.81 o 4 6 0 10087.55 10053.18 383.13 o 5 6 0 0.66 8.59 15.91 o 6 6 0 6350.31 6638.82 283.82 o 7 6 0 4221.33 4155.17 103.17 o 8 6 0 338.19 329.59 57.82 o 9 6 0 362.99 373.00 39.41 o 10 6 0 16.21 -14.07 41.61 o 1 7 0 5655.65 5196.12 142.20 o 2 7 0 11180.04 10122.43 181.11 o 3 7 0 4628.49 4658.67 103.58 o 4 7 0 1789.12 1712.79 48.29 o 5 7 0 4337.31 4215.38 142.78 o 6 7 0 687.06 650.43 35.13 o 7 7 0 1267.73 1280.00 81.95 o 8 7 0 425.15 480.49 57.76 o 9 7 0 208.03 174.51 35.52 o 0 8 0 25693.00 23233.13 1494.89 o 1 8 0 10608.43 10160.49 1093.91 o 2 8 0 1243.95 1096.80 49.84 o 3 8 0 9740.64 9396.32 214.75 o 4 8 0 2068.41 2192.87 90.98 o 5 8 0 352.00 405.29 40.25 o 6 8 0 2466.31 2392.29 94.80 o 7 8 0 639.87 663.11 53.27 o 8 8 0 4.15 -21.95 28.75 o 9 8 0 94.83 97.93 32.93 o 1 9 0 23582.55 22997.39 712.02 o 2 9 0 9303.98 8744.99 321.89 o 3 9 0 2.50 17.00 8.34 o 4 9 0 1229.48 1158.96 36.16 o 5 9 0 15889.93 15707.79 480.23 o 6 9 0 3.93 -13.17 21.39 o 7 9 0 1269.98 1269.34 47.44 o 8 9 0 903.27 896.11 59.35 o 9 9 0 187.24 155.48 43.14 o 0 10 0 18028.02 16961.93 919.05 o 1 10 0 3761.37 3740.04 439.88 o 2 10 0 3462.68 3251.70 95.30 o 3 10 0 14016.82 13434.58 450.34 o 4 10 0 3018.72 2928.97 54.42 o 5 10 0 731.91 810.59 39.56 o 6 10 0 3755.58 3540.60 129.91 o 7 10 0 832.09 912.15 44.12 o 8 10 0 34.51 73.33 43.18 o 9 10 0 47.11 74.98 50.86 o 1 11 0 32.94 56.43 15.52 o 2 11 0 221.02 160.75 17.11 o 3 11 0 730.66 688.14 24.87 o 4 11 0 1197.49 1159.61 33.34 o 5 11 0 513.32 452.03 33.82 o 6 11 0 297.03 346.73 33.23 o 7 11 0 12.35 -5.61 29.09 o 8 11 0 64.92 66.32 45.43 o 0 12 0 522.23 522.81 32.00 o 1 12 0 173.84 145.66 24.92 o 2 12 0 1310.00 1334.31 54.82 o 3 12 0 25.83 -2.39 14.85 o 4 12 0 784.74 811.64 63.80 o 5 12 0 115.10 70.95 26.88 o 6 12 0 143.84 186.18 31.85 o 7 12 0 18.48 23.40 32.44 o 8 12 0 458.30 584.27 60.47 o 1 13 0 1290.85 1171.14 35.04 o 2 13 0 161.80 99.12 15.91 o 3 13 0 304.00 347.06 19.19 o 4 13 0 54.61 87.59 24.36 o 5 13 0 288.54 159.84 27.03 o 6 13 0 145.38 158.80 31.42 o 7 13 0 1084.19 1088.28 95.24 o 0 14 0 822.71 1282.21 55.80 o 1 14 0 2888.31 2846.51 148.50 o 2 14 0 1216.09 1262.86 90.46 o 3 14 0 2150.10 2172.72 98.60 o 4 14 0 41.10 116.23 23.63 o 5 14 0 1476.30 1639.43 75.81 o 6 14 0 761.17 1062.39 65.98 o 7 14 0 143.88 117.44 61.62 o 1 15 0 2728.34 3095.77 112.27 o 2 15 0 3163.93 3858.78 138.47 o 3 15 0 14.45 -17.52 23.29 o 4 15 0 614.34 599.56 51.55 o 5 15 0 318.24 384.36 38.34 o 6 15 0 38.06 69.55 56.47 o 0 16 0 3254.91 3693.18 265.83 o 1 16 0 21.43 75.56 21.05 o 2 16 0 96.47 101.38 26.56 o 3 16 0 77.15 203.58 33.21 o 4 16 0 233.27 261.94 24.16 o 5 16 0 2.38 -16.83 44.07 o 6 16 0 662.30 509.76 173.28 o 1 17 0 75.68 160.09 27.21 o 2 17 0 15.21 8.21 30.16 o 3 17 0 2.19 1.16 22.32 o 4 17 0 150.08 222.57 35.78 o 5 17 0 21.04 64.85 182.49 o 0 18 0 20.75 126.24 38.11 o 1 18 0 71.83 138.57 31.94 o 2 18 0 1.28 -19.36 36.32 o 3 18 0 1381.79 1450.46 108.60 o 4 18 0 354.80 589.07 246.00 o 1 19 0 1844.29 1838.64 83.55 o 2 19 0 141.83 93.73 84.38 o -9 0 1 114.15 165.15 35.26 o -7 0 1 11382.21 11632.40 724.68 o -5 0 1 4257.46 4046.27 219.06 o -3 0 1 17907.27 17164.05 771.00 o -1 0 1 460.31 577.69 34.41 o 1 0 1 4067.82 3363.23 153.89 o 3 0 1 875.69 803.95 65.11 o 5 0 1 20980.88 19630.20 1627.85 o 7 0 1 136.84 170.93 27.04 o 9 0 1 360.12 194.39 30.23 o -10 1 1 307.44 234.55 22.93 o -9 1 1 741.56 750.11 49.07 o -8 1 1 54.31 72.65 14.93 o -7 1 1 0.87 -2.79 12.17 o -6 1 1 111.80 88.58 10.40 o -5 1 1 1779.36 1344.87 163.74 o -4 1 1 949.14 1211.25 38.99 o -3 1 1 232.00 248.54 17.64 o -2 1 1 1036.28 1509.08 49.97 o -1 1 1 2941.41 3648.63 66.49 o 0 1 1 2492.48 1729.14 263.08 o 1 1 1 1543.42 1621.30 42.07 o 2 1 1 1500.06 2086.02 68.63 o 3 1 1 1654.41 1418.46 41.28 o 4 1 1 6350.93 6049.17 250.41 o 5 1 1 1147.95 1163.84 42.66 o 6 1 1 423.07 404.67 18.05 o 7 1 1 4722.01 4505.18 155.88 o 8 1 1 64.88 61.31 15.96 o 9 1 1 1145.73 1275.12 41.63 o 10 1 1 987.06 942.63 39.01 o -10 2 1 607.13 647.35 48.72 o -9 2 1 2161.06 2120.54 66.24 o -8 2 1 433.74 435.60 31.88 o -7 2 1 35.78 59.31 11.97 o -6 2 1 338.86 313.46 22.91 o -5 2 1 15317.05 16043.46 611.10 o -4 2 1 3445.37 3209.89 108.68 o -3 2 1 22866.81 23198.71 662.76 o -2 2 1 9949.06 9703.02 200.06 o -1 2 1 549.86 617.08 13.20 o 0 2 1 1949.78 1473.03 34.52 o 1 2 1 36614.56 38185.95 785.57 o 2 2 1 35537.84 36971.07 921.19 o 3 2 1 32668.66 33155.74 1173.77 o 4 2 1 876.36 685.84 22.37 o 5 2 1 413.54 457.46 16.68 o 6 2 1 2682.40 2531.99 101.93 o 7 2 1 5089.26 5187.10 149.85 o 8 2 1 2094.26 2070.69 60.82 o 9 2 1 311.94 280.90 23.95 o 10 2 1 1.90 37.12 25.40 o -10 3 1 26.13 23.36 21.11 o -9 3 1 156.34 138.26 20.22 o -8 3 1 3028.47 3050.15 135.49 o -7 3 1 2984.50 3152.24 160.85 o -6 3 1 13.06 40.66 10.79 o -5 3 1 16794.94 16536.61 631.48 o -4 3 1 3928.15 3870.25 147.39 o -3 3 1 4351.68 4226.15 98.26 o -2 3 1 5467.88 5197.35 97.06 o -1 3 1 69692.30 66137.16 1158.52 o 0 3 1 557.08 500.61 19.16 o 1 3 1 30336.29 30518.95 649.91 o 2 3 1 17203.29 17513.22 477.19 o 3 3 1 23226.84 22497.18 626.02 o 4 3 1 17.74 20.85 7.77 o 5 3 1 20941.06 22254.51 670.84 o 6 3 1 2727.73 2879.47 95.19 o 7 3 1 96.86 118.67 16.37 o 8 3 1 699.72 768.76 46.22 o 9 3 1 694.01 762.10 58.93 o 10 3 1 317.80 338.97 45.62 o -10 4 1 84.61 60.60 34.32 o -9 4 1 1188.54 1324.63 35.52 o -8 4 1 122.67 131.32 18.53 o -7 4 1 677.95 668.43 23.48 o -6 4 1 2351.05 2420.76 94.20 o -5 4 1 14219.74 14449.42 458.58 o -4 4 1 1487.45 1542.96 42.97 o -3 4 1 38821.05 36860.82 718.78 o -2 4 1 563.42 627.30 19.34 o -1 4 1 9817.90 9735.87 161.84 o 0 4 1 20185.76 21410.38 461.99 o 1 4 1 49324.07 46971.45 954.07 o 2 4 1 801.70 821.96 23.86 o 3 4 1 22328.56 21830.00 1035.42 o 4 4 1 2162.62 2602.62 102.03 o 5 4 1 11063.60 11077.46 384.28 o 6 4 1 1980.73 2039.60 68.12 o 7 4 1 4059.15 4431.28 139.71 o 8 4 1 0.01 0.38 11.37 o 9 4 1 99.13 98.69 22.78 o 10 4 1 30.80 107.02 42.35 o -10 5 1 18.62 26.79 40.56 o -9 5 1 218.06 238.00 32.14 o -8 5 1 654.48 712.54 55.47 o -7 5 1 84.11 141.80 20.26 o -6 5 1 334.65 349.77 26.25 o -5 5 1 2308.36 2355.30 83.74 o -4 5 1 3011.08 2668.88 104.03 o -3 5 1 5620.03 5553.54 106.31 o -2 5 1 9672.84 8824.50 160.67 o -1 5 1 24745.47 23873.30 438.24 o 0 5 1 22228.35 21356.04 482.61 o 1 5 1 28.26 82.04 8.27 o 2 5 1 7082.65 6378.58 107.16 o 3 5 1 2302.04 2323.91 60.74 o 4 5 1 3054.80 2882.77 129.27 o 5 5 1 761.41 806.85 40.10 o 6 5 1 2100.16 2023.87 60.83 o 7 5 1 18.45 46.40 19.98 o 8 5 1 192.62 191.43 25.40 o 9 5 1 55.31 32.41 28.18 o -10 6 1 1317.46 1268.54 73.33 o -9 6 1 218.92 229.18 36.17 o -8 6 1 602.04 677.29 38.10 o -7 6 1 368.07 342.63 27.40 o -6 6 1 12155.65 12385.79 350.31 o -5 6 1 9741.47 9657.20 364.24 o -4 6 1 1052.35 997.08 58.31 o -3 6 1 6832.88 7146.12 177.57 o -2 6 1 13256.58 11871.04 186.42 o -1 6 1 320.82 258.28 14.00 o 0 6 1 51587.88 48794.02 1151.80 o 1 6 1 16575.58 17349.30 2207.71 o 2 6 1 1299.56 1075.53 21.78 o 3 6 1 5665.95 5658.37 88.75 o 4 6 1 21068.00 20301.22 983.37 o 5 6 1 513.96 429.41 31.31 o 6 6 1 3330.98 3470.16 118.34 o 7 6 1 618.53 627.19 32.80 o 8 6 1 2049.50 2124.90 77.13 o 9 6 1 243.71 128.05 54.12 o -9 7 1 680.71 826.20 48.81 o -8 7 1 2868.99 2939.38 155.96 o -7 7 1 1557.27 1657.56 54.49 o -6 7 1 497.23 565.03 54.61 o -5 7 1 0.32 26.47 28.25 o -4 7 1 17419.27 16854.29 522.83 o -3 7 1 83.08 79.35 8.08 o -2 7 1 18898.02 18001.20 317.95 o -1 7 1 12757.35 13196.06 241.00 o 0 7 1 13282.71 12613.34 358.15 o 1 7 1 8694.10 8433.32 448.99 o 2 7 1 36278.52 35514.54 622.61 o 3 7 1 1128.59 915.83 32.88 o 4 7 1 157.98 185.32 57.60 o 5 7 1 2875.05 3027.55 153.59 o 6 7 1 2173.87 2172.04 102.43 o 7 7 1 5381.32 5804.56 155.89 o 8 7 1 985.67 1013.94 78.53 o 9 7 1 48.58 92.67 30.50 o -9 8 1 495.71 490.17 58.80 o -8 8 1 690.59 714.68 40.07 o -7 8 1 852.60 919.56 41.71 o -6 8 1 565.64 550.93 29.59 o -5 8 1 5103.78 5250.67 146.21 o -4 8 1 1768.92 1757.80 40.26 o -3 8 1 792.57 817.21 37.21 o -2 8 1 173.48 159.14 12.65 o -1 8 1 454.87 443.74 17.92 o 0 8 1 1454.92 1494.29 39.18 o 1 8 1 5731.25 5890.62 133.46 o 2 8 1 1291.61 1248.63 33.59 o 3 8 1 5390.93 5551.80 92.74 o 4 8 1 249.19 319.34 22.43 o 5 8 1 1306.76 1334.16 55.06 o 6 8 1 1146.17 1101.86 51.04 o 7 8 1 327.54 353.90 48.62 o 8 8 1 1.23 -8.69 32.10 o 9 8 1 859.35 779.75 65.30 o -9 9 1 34.83 14.26 33.39 o -8 9 1 1124.86 1274.37 62.87 o -7 9 1 12.22 -23.86 23.86 o -6 9 1 118.97 182.07 31.31 o -5 9 1 2420.39 2344.17 75.00 o -4 9 1 18.80 26.12 20.16 o -3 9 1 93.26 69.05 16.95 o -2 9 1 2618.05 2557.32 98.33 o -1 9 1 298.12 256.06 19.37 o 0 9 1 2.37 3.67 10.74 o 1 9 1 528.55 566.88 31.82 o 2 9 1 1403.32 1352.23 33.63 o 3 9 1 619.73 575.48 18.33 o 4 9 1 24.94 11.22 19.22 o 5 9 1 5.18 62.78 19.47 o 6 9 1 968.15 974.18 72.83 o 7 9 1 434.65 409.49 40.26 o 8 9 1 294.71 283.51 36.93 o 9 9 1 34.12 31.63 44.07 o -9 10 1 121.46 36.58 45.71 o -8 10 1 219.27 277.31 36.99 o -7 10 1 319.77 287.91 31.28 o -6 10 1 939.34 939.34 42.69 o -5 10 1 543.01 526.79 36.75 o -4 10 1 907.68 998.60 47.64 o -3 10 1 188.98 128.21 20.49 o -2 10 1 3.07 2.41 10.55 o -1 10 1 2717.02 2639.50 514.86 o 0 10 1 6718.31 6393.15 202.07 o 1 10 1 522.12 566.88 25.73 o 2 10 1 2896.50 2863.55 75.15 o 3 10 1 359.18 321.08 20.90 o 4 10 1 460.84 399.68 31.75 o 5 10 1 499.06 589.18 34.72 o 6 10 1 153.20 201.41 27.26 o 7 10 1 82.38 91.84 29.80 o 8 10 1 209.84 140.37 32.48 o -8 11 1 5.60 33.98 68.01 o -7 11 1 52.32 30.58 31.24 o -6 11 1 228.46 183.76 35.51 o -5 11 1 123.36 178.50 38.56 o -4 11 1 2356.68 2494.82 158.89 o -3 11 1 1483.25 1401.68 34.61 o -2 11 1 1409.15 1519.09 76.42 o -1 11 1 820.22 974.85 96.22 o 0 11 1 1648.96 1751.71 47.80 o 1 11 1 441.85 504.51 45.05 o 2 11 1 4075.07 4236.17 168.73 o 3 11 1 18.85 50.45 26.20 o 4 11 1 15.18 43.57 13.81 o 5 11 1 768.85 823.24 72.18 o 6 11 1 317.25 412.49 66.05 o 7 11 1 4.00 -19.72 34.86 o 8 11 1 140.55 154.02 73.71 o -8 12 1 227.26 195.24 49.01 o -7 12 1 704.84 747.74 53.16 o -6 12 1 586.09 760.55 54.99 o -5 12 1 3483.77 3387.07 109.98 o -4 12 1 78.72 91.95 12.42 o -3 12 1 21788.82 21288.38 699.33 o -2 12 1 1958.76 2413.56 68.79 o -1 12 1 17.88 40.66 20.09 o 0 12 1 3252.47 3792.42 152.13 o 1 12 1 20187.01 20209.50 820.99 o 2 12 1 90.53 47.49 17.20 o 3 12 1 7058.61 7013.11 238.87 o 4 12 1 2173.88 2498.40 54.01 o 5 12 1 600.32 696.67 46.46 o 6 12 1 1034.73 903.28 53.71 o 7 12 1 1005.49 1023.29 118.39 o 8 12 1 111.05 4.23 60.93 o -7 13 1 1343.85 1168.50 80.77 o -6 13 1 464.65 331.17 38.56 o -5 13 1 1680.12 1559.79 66.36 o -4 13 1 1363.19 1595.75 93.59 o -3 13 1 1269.87 992.16 33.76 o -2 13 1 670.24 966.85 32.47 o -1 13 1 5677.02 5264.10 265.33 o 0 13 1 2040.57 2238.40 75.59 o 1 13 1 7582.65 7460.34 230.23 o 2 13 1 2759.55 3132.85 91.71 o 3 13 1 40.72 38.79 22.66 o 4 13 1 14.86 26.06 16.29 o 5 13 1 5317.99 5242.16 200.15 o 6 13 1 118.18 166.26 83.88 o 7 13 1 812.82 813.69 80.73 o -7 14 1 123.42 72.74 93.90 o -6 14 1 475.63 539.65 56.89 o 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