#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204830.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_2204830_Fobs loop_ _publ_author_name 'Fu, Ai-Yun' 'Wang, Da-Qi' 'Yu, Tao' _publ_section_title ; Tris(ethylenediamine-\k^2^N,N')zinc(II) bis(1,2-dicyanoethylenedithiolato-\k^2^S,S')nickelate(II) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1939 _journal_page_last m1940 _journal_volume 60 _journal_year 2004 _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 98.982 _cell_angle_gamma 90.000 _cell_length_a 8.7430 _cell_length_b 17.0087 _cell_length_c 16.3138 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ya6227Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 010220a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 527.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 8349.38 9500.88 284.55 o 4 0 0 8468.46 8876.32 554.26 o 6 0 0 11.09 343.89 311.52 o 8 0 0 2600.62 2277.74 521.90 o 10 0 0 75.08 -28.32 440.98 o 1 1 0 496.99 634.12 61.48 o 3 1 0 4636.21 5220.21 220.98 o 5 1 0 1766.02 1634.31 187.90 o 7 1 0 32.04 127.66 249.33 o 9 1 0 68.59 18.96 273.10 o 0 2 0 62229.58 63150.02 886.02 o 2 2 0 87.76 415.61 131.43 o 4 2 0 3763.49 4339.69 240.31 o 6 2 0 5.23 -3.24 163.09 o 8 2 0 2041.57 2071.96 348.70 o 10 2 0 7.02 52.61 491.56 o 1 3 0 2939.29 2924.33 114.62 o 3 3 0 5332.80 5247.15 229.58 o 5 3 0 7274.61 6804.28 626.36 o 7 3 0 1676.49 1848.58 256.11 o 9 3 0 215.19 237.48 290.27 o 0 4 0 23868.55 24909.89 534.04 o 2 4 0 11513.61 11011.55 286.81 o 4 4 0 33949.96 34508.52 621.15 o 6 4 0 1690.10 1457.48 219.03 o 8 4 0 1197.03 1335.50 233.60 o 10 4 0 1.69 162.79 313.66 o 1 5 0 2826.69 3436.95 148.82 o 3 5 0 15349.96 14513.03 382.96 o 5 5 0 2510.22 1880.76 218.31 o 7 5 0 511.49 833.35 232.21 o 9 5 0 58.49 -161.22 274.82 o 0 6 0 203.65 188.19 124.41 o 2 6 0 1626.02 1626.64 131.50 o 4 6 0 11233.02 11483.66 392.43 o 6 6 0 152.51 273.89 200.06 o 8 6 0 513.38 874.12 240.31 o 1 7 0 2795.41 2324.65 140.94 o 3 7 0 34161.02 33604.83 512.92 o 5 7 0 1333.98 1189.86 214.16 o 7 7 0 46.67 221.13 186.13 o 9 7 0 163.82 165.80 222.05 o 0 8 0 497.76 344.70 140.90 o 2 8 0 1908.76 2063.51 158.74 o 4 8 0 5647.68 5197.54 257.17 o 6 8 0 412.05 309.16 199.14 o 8 8 0 37.49 -0.34 182.22 o 1 9 0 6710.11 6476.06 237.01 o 3 9 0 2596.87 2342.66 184.56 o 5 9 0 750.77 811.55 180.92 o 7 9 0 197.76 361.02 228.53 o 9 9 0 204.76 126.62 222.17 o 0 10 0 811.02 774.66 181.64 o 2 10 0 3715.62 3901.61 211.18 o 4 10 0 871.19 733.74 161.16 o 6 10 0 119.33 4.31 142.67 o 8 10 0 36.49 54.56 206.95 o 1 11 0 18799.58 19304.98 438.25 o 3 11 0 54.97 51.18 139.25 o 5 11 0 63.01 84.10 141.80 o 7 11 0 726.14 957.45 203.32 o 0 12 0 300.81 67.41 179.62 o 2 12 0 5083.37 5344.62 260.69 o 4 12 0 442.00 149.77 155.49 o 6 12 0 1749.83 2211.80 258.69 o 8 12 0 112.89 298.53 233.28 o 1 13 0 5030.25 5131.40 271.84 o 3 13 0 3.14 107.26 142.39 o 5 13 0 65.99 55.95 148.04 o 7 13 0 90.43 217.09 219.38 o 0 14 0 204.61 -43.40 198.44 o 2 14 0 199.32 440.78 155.01 o 4 14 0 71.63 88.72 136.36 o 6 14 0 2302.08 2466.59 301.46 o 1 15 0 7.52 -25.84 135.91 o 3 15 0 793.76 772.88 164.26 o 5 15 0 6.39 47.98 201.03 o 0 16 0 684.54 831.85 247.44 o 2 16 0 3145.48 3833.81 275.82 o 4 16 0 86.02 244.25 168.49 o 6 16 0 1102.32 1491.24 358.61 o 1 17 0 7.91 -46.26 147.66 o 3 17 0 259.04 324.72 185.24 o 5 17 0 0.01 113.28 251.75 o 0 18 0 941.29 783.85 253.84 o 2 18 0 1432.10 1673.35 463.24 o 4 18 0 201.73 377.95 241.62 o 1 19 0 435.31 182.06 347.93 o 3 19 0 10.57 301.07 251.54 o -9 1 1 3.37 -55.88 243.11 o -7 1 1 4069.82 4361.53 426.25 o -5 1 1 6392.48 6559.91 384.57 o -3 1 1 10473.00 10051.99 294.69 o -1 1 1 260.69 617.44 60.45 o 1 1 1 102709.10 105199.55 589.61 o 3 1 1 3225.23 3892.72 167.55 o 5 1 1 9595.33 9691.72 380.49 o 7 1 1 12.52 91.35 241.11 o 9 1 1 290.28 666.31 350.92 o -10 2 1 209.21 -6.33 331.92 o -8 2 1 207.92 155.97 240.70 o -6 2 1 10.57 52.19 198.44 o -4 2 1 2054.96 2084.66 187.72 o -2 2 1 12240.26 13670.61 461.56 o 0 2 1 7130.07 7231.02 97.92 o 2 2 1 5673.55 5489.73 156.63 o 4 2 1 2643.61 2413.47 191.45 o 6 2 1 3.38 24.23 150.14 o 8 2 1 692.28 948.79 319.49 o 10 2 1 7.38 -112.59 302.30 o -9 3 1 35.88 -92.26 296.67 o -7 3 1 4799.38 4507.28 427.41 o -5 3 1 5.15 -27.59 131.17 o -3 3 1 29991.85 28768.08 484.15 o -1 3 1 3675.46 3216.70 125.17 o 1 3 1 11789.17 11361.86 215.85 o 3 3 1 226.48 136.75 81.52 o 5 3 1 11821.75 10864.43 396.99 o 7 3 1 25.71 183.26 190.22 o 9 3 1 122.10 246.39 288.55 o -10 4 1 182.55 341.18 331.73 o -8 4 1 0.95 41.06 253.63 o -6 4 1 6.72 11.23 172.79 o -4 4 1 10090.41 9465.60 287.45 o -2 4 1 10867.91 10938.72 281.94 o 0 4 1 1570.04 1720.54 113.75 o 2 4 1 25973.32 26637.34 334.10 o 4 4 1 877.16 1096.04 176.88 o 6 4 1 804.87 649.93 194.96 o 8 4 1 1042.05 1065.14 243.03 o -9 5 1 81.87 125.50 263.25 o -7 5 1 2758.08 2879.13 293.99 o -5 5 1 3880.13 3534.23 260.40 o -3 5 1 22840.45 23587.81 477.09 o -1 5 1 11868.32 11711.45 382.49 o 1 5 1 16531.71 15637.61 258.72 o 3 5 1 657.18 675.88 89.75 o 5 5 1 10425.20 10332.62 405.86 o 7 5 1 579.34 324.56 204.29 o 9 5 1 397.82 543.77 233.15 o -8 6 1 160.98 443.13 197.69 o -6 6 1 487.12 502.61 200.10 o -4 6 1 842.15 681.47 158.80 o -2 6 1 48827.34 48566.95 804.69 o 0 6 1 9688.86 10414.32 239.58 o 2 6 1 1520.00 1218.63 120.47 o 4 6 1 1899.62 1584.63 126.53 o 6 6 1 67.87 304.94 189.60 o 8 6 1 118.59 16.48 206.04 o -9 7 1 175.12 -6.18 217.99 o -7 7 1 632.70 571.92 220.25 o -5 7 1 1260.25 1218.58 216.37 o -3 7 1 18598.78 19706.32 407.01 o -1 7 1 526.68 660.64 106.49 o 1 7 1 10571.14 10743.51 262.39 o 3 7 1 9928.12 9746.74 206.78 o 5 7 1 325.70 114.73 183.09 o 7 7 1 155.83 126.84 182.17 o 9 7 1 510.72 371.49 212.44 o -8 8 1 886.55 762.14 244.72 o -6 8 1 1631.90 1832.11 257.29 o -4 8 1 99.42 -125.43 125.43 o -2 8 1 11461.62 10822.34 296.14 o 0 8 1 9699.16 10142.27 270.43 o 2 8 1 381.17 240.00 108.34 o 4 8 1 6522.09 6107.98 282.63 o 6 8 1 2324.27 2652.58 295.83 o 8 8 1 172.48 182.86 212.77 o -9 9 1 37.71 -0.65 216.77 o -7 9 1 132.34 -16.36 178.81 o -5 9 1 1448.30 1349.20 192.15 o -3 9 1 7037.66 7103.17 279.24 o -1 9 1 3365.06 3212.36 184.73 o 1 9 1 9226.75 8635.18 267.47 o 3 9 1 2455.27 1815.04 381.55 o 5 9 1 83.59 6.99 141.84 o 7 9 1 33.56 13.12 174.31 o 9 9 1 231.78 430.41 251.86 o -8 10 1 177.72 92.76 208.88 o -6 10 1 2350.78 2529.24 242.23 o -4 10 1 5197.99 5444.11 277.97 o -2 10 1 21.41 25.64 112.32 o 0 10 1 3203.44 3186.43 188.53 o 2 10 1 8247.83 7257.57 351.54 o 4 10 1 1516.93 1518.83 185.22 o 6 10 1 133.97 463.45 166.42 o 8 10 1 75.18 50.77 212.07 o -7 11 1 28.16 45.87 157.18 o -5 11 1 1952.96 2034.01 221.94 o -3 11 1 2792.48 2292.03 205.79 o -1 11 1 8447.20 9348.77 320.91 o 1 11 1 1385.57 1107.43 153.06 o 3 11 1 3934.27 3550.59 228.75 o 5 11 1 12.75 -132.90 147.07 o 7 11 1 953.48 981.84 284.82 o -8 12 1 9.89 25.26 214.73 o -6 12 1 1258.95 1324.46 198.86 o -4 12 1 2243.79 2933.89 241.09 o -2 12 1 322.16 151.17 137.67 o 0 12 1 690.63 788.55 149.99 o 2 12 1 7919.94 7446.88 301.58 o 4 12 1 2695.45 2593.64 233.41 o 6 12 1 2.87 196.01 188.80 o 8 12 1 114.54 201.01 239.75 o -7 13 1 190.20 102.13 199.53 o -5 13 1 1092.15 1212.64 189.13 o -3 13 1 354.30 241.86 159.12 o -1 13 1 3715.29 3763.00 247.47 o 1 13 1 277.39 305.44 151.23 o 3 13 1 787.18 836.38 175.76 o 5 13 1 454.66 527.09 199.89 o 7 13 1 482.15 734.99 244.08 o -6 14 1 437.05 297.78 197.34 o -4 14 1 386.62 413.25 155.95 o -2 14 1 134.78 266.17 152.86 o 0 14 1 128.71 164.68 147.73 o 2 14 1 119.44 71.92 143.55 o 4 14 1 636.16 450.54 181.61 o 6 14 1 8.31 -18.84 193.93 o -5 15 1 1346.54 1588.59 251.80 o -3 15 1 416.66 456.05 158.64 o -1 15 1 2769.60 2645.21 232.21 o 1 15 1 27.09 -5.76 131.25 o 3 15 1 2179.00 2418.57 265.41 o 5 15 1 335.07 409.31 200.02 o -6 16 1 11.56 43.63 192.10 o -4 16 1 27.54 125.52 172.04 o -2 16 1 729.30 1074.39 182.38 o 0 16 1 688.67 692.76 165.27 o 2 16 1 43.76 -49.10 142.22 o 4 16 1 50.42 37.64 239.84 o 6 16 1 13.12 59.00 267.47 o -5 17 1 172.88 400.19 198.93 o -3 17 1 171.42 204.39 183.96 o -1 17 1 3699.85 3944.98 277.13 o 1 17 1 6.00 93.98 229.21 o 3 17 1 453.98 656.96 453.12 o 5 17 1 3.00 107.31 250.46 o -4 18 1 87.38 38.54 184.44 o -2 18 1 217.19 197.68 225.13 o 0 18 1 84.56 155.04 230.17 o 2 18 1 583.07 534.31 255.76 o 4 18 1 31.33 241.77 248.44 o -3 19 1 3.13 -40.46 335.80 o -1 19 1 2725.11 3633.06 578.54 o 1 19 1 69.09 99.13 229.21 o 3 19 1 180.65 327.07 243.58 o -10 0 2 575.77 805.10 538.08 o -8 0 2 101.79 372.21 356.02 o -6 0 2 5121.33 5611.42 542.13 o -4 0 2 236.87 16.18 178.01 o -2 0 2 278592.25 276679.16 2528.58 o 0 0 2 9302.69 10678.25 414.69 o 2 0 2 603.41 888.45 135.98 o 4 0 2 735.12 584.69 129.27 o 6 0 2 8722.17 9600.51 817.24 o 8 0 2 58.61 -105.19 347.93 o 10 0 2 251.50 918.38 582.58 o -9 1 2 22.79 210.72 273.19 o -7 1 2 567.94 369.87 245.92 o -5 1 2 1664.19 1262.13 295.34 o -3 1 2 662.21 623.20 150.17 o -1 1 2 1960.89 2100.24 113.47 o 1 1 2 2749.35 2616.26 75.21 o 3 1 2 7544.83 7709.02 177.61 o 5 1 2 141.70 96.91 147.46 o 7 1 2 293.32 186.77 277.45 o 9 1 2 25.34 -261.19 272.74 o -10 2 2 326.21 44.25 266.27 o -8 2 2 1.24 37.01 250.53 o -6 2 2 4456.20 4704.02 376.81 o -4 2 2 6354.31 6026.72 274.44 o -2 2 2 22964.70 22371.32 363.53 o 0 2 2 602.06 595.13 80.68 o 2 2 2 1259.92 1131.88 96.54 o 4 2 2 268.23 138.31 104.06 o 6 2 2 6627.16 6568.00 374.23 o 8 2 2 59.47 -80.63 236.19 o 10 2 2 168.36 150.43 318.34 o -9 3 2 423.59 347.89 283.77 o -7 3 2 2475.13 1907.68 337.82 o -5 3 2 109.35 138.65 141.78 o -3 3 2 3070.08 2776.82 176.38 o -1 3 2 404.81 340.75 70.99 o 1 3 2 12271.40 12095.28 212.27 o 3 3 2 7748.89 7661.80 214.96 o 5 3 2 1083.74 903.79 180.54 o 7 3 2 1037.06 843.70 227.26 o 9 3 2 396.12 101.14 296.23 o -10 4 2 337.00 566.40 317.30 o -8 4 2 193.43 -187.79 265.98 o -6 4 2 8943.97 8587.06 401.48 o -4 4 2 57.65 -9.95 120.27 o -2 4 2 17392.12 17802.69 318.95 o 0 4 2 58.66 81.56 72.67 o 2 4 2 42952.38 44145.21 839.72 o 4 4 2 3989.94 3802.34 187.82 o 6 4 2 4096.92 4180.71 309.62 o 8 4 2 7.47 -30.27 188.14 o -9 5 2 252.83 384.58 290.29 o -7 5 2 1548.76 1302.33 235.08 o -5 5 2 536.20 340.65 148.38 o -3 5 2 2150.77 2412.64 178.01 o -1 5 2 488.18 474.52 79.01 o 1 5 2 21497.26 21614.51 311.25 o 3 5 2 9492.17 9409.04 244.38 o 5 5 2 126.84 76.80 126.43 o 7 5 2 5.50 -113.36 175.15 o 9 5 2 108.56 47.33 206.64 o -8 6 2 3.91 -88.20 166.77 o -6 6 2 3658.18 3723.72 298.96 o 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o 5 9 2 452.98 433.34 157.65 o 7 9 2 1484.64 1733.39 275.16 o -8 10 2 2.18 55.62 168.50 o -6 10 2 82.57 97.86 155.03 o -4 10 2 4064.17 3763.73 243.87 o -2 10 2 2238.01 1863.77 171.78 o 0 10 2 6534.82 5844.02 234.48 o 2 10 2 3904.17 3628.38 210.81 o 4 10 2 627.12 662.45 159.99 o 6 10 2 542.79 397.58 202.88 o 8 10 2 374.78 489.67 231.85 o -7 11 2 16.95 44.23 161.32 o -5 11 2 560.26 561.17 181.15 o -3 11 2 8095.69 7752.34 315.54 o -1 11 2 7498.21 7613.12 294.07 o 1 11 2 288.43 276.12 127.01 o 3 11 2 330.47 409.31 156.07 o 5 11 2 2936.61 3079.93 278.16 o 7 11 2 65.16 34.05 200.60 o -8 12 2 475.91 605.20 210.21 o -6 12 2 158.63 132.34 156.34 o -4 12 2 2695.10 3060.17 251.80 o -2 12 2 1047.21 889.10 170.51 o 0 12 2 10501.80 10790.80 448.47 o 2 12 2 537.24 322.06 145.80 o 4 12 2 2884.93 2886.38 280.78 o 6 12 2 123.71 50.43 199.09 o 8 12 2 115.46 101.80 224.46 o -7 13 2 15.51 -36.90 163.25 o -5 13 2 481.01 524.41 169.05 o -3 13 2 3678.07 3808.84 257.65 o -1 13 2 2067.56 1976.15 202.15 o 1 13 2 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449.45 497.44 254.56 o 4 18 2 150.99 112.56 249.76 o -3 19 2 268.74 194.19 356.02 o -1 19 2 119.23 -29.92 226.34 o 1 19 2 7.94 -75.76 211.53 o 3 19 2 50.20 207.07 252.69 o 0 20 2 498.27 682.82 280.18 o -9 1 3 1408.18 1192.64 330.92 o -7 1 3 199.49 280.05 231.67 o -5 1 3 8391.01 7203.41 681.71 o -3 1 3 24224.22 25580.31 454.41 o -1 1 3 144619.77 157517.95 1086.70 o 1 1 3 1322.67 1310.66 79.91 o 3 1 3 3447.30 3273.72 128.30 o 5 1 3 172.99 243.98 111.16 o 7 1 3 2885.30 3488.01 322.26 o 9 1 3 100.61 -291.96 291.96 o -10 2 3 91.23 0.32 283.67 o -8 2 3 49.88 23.42 216.52 o -6 2 3 2339.52 2004.04 294.89 o -4 2 3 1063.39 1131.02 190.22 o -2 2 3 61.52 56.01 118.08 o 0 2 3 2263.26 1996.45 129.73 o 2 2 3 847.42 769.77 79.99 o 4 2 3 106.24 232.16 100.02 o 6 2 3 3220.08 3396.27 295.16 o 8 2 3 43.40 -111.83 169.33 o -9 3 3 1357.79 1332.70 491.56 o -7 3 3 133.79 69.36 230.61 o -5 3 3 12705.11 12580.59 534.60 o -3 3 3 1611.83 1232.67 137.02 o -1 3 3 5197.93 5629.19 131.55 o 1 3 3 8658.90 9226.59 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