#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/48/2204880.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_2204880_Fobs loop_ _publ_author_name 'Herres-Pawlis, Sonja' 'Fl\"orke, Ulrich' 'Henkel, Gerald' _publ_section_title ; catena-Poly[[\m-cyano-[1,3-bis(tetramethylguanidino)propane]dicopper(I)]-\m-cyano] ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m79 _journal_page_last m81 _journal_volume 61 _journal_year 2005 _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 111.918 _cell_angle_gamma 90.000 _cell_length_a 27.1579 _cell_length_b 9.0145 _cell_length_c 18.1825 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file dn6182Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (C15 H30 N8 Cu2)n in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 572.51 _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 29131.64 31652.14 527.93 o 4 0 0 91675.27 103246.92 1537.42 o 6 0 0 4931.96 5191.87 171.01 o 8 0 0 90680.37 100528.23 1721.72 o 10 0 0 250.51 508.74 92.92 o 12 0 0 55440.18 56023.14 763.81 o 14 0 0 5038.61 5298.34 551.71 o 16 0 0 357.40 787.14 309.15 o 18 0 0 4172.08 3988.03 627.81 o 20 0 0 4923.12 4915.47 725.31 o 22 0 0 3953.56 3894.68 541.06 o 24 0 0 3693.49 4127.26 585.97 o 26 0 0 1858.55 1484.09 419.12 o 28 0 0 2307.19 1985.69 734.82 o 30 0 0 6950.35 6587.26 1317.45 o 1 1 0 41507.55 46969.27 732.83 o 3 1 0 8374.74 9501.05 594.52 o 5 1 0 5638.29 6072.33 183.10 o 7 1 0 3106.62 2924.94 123.16 o 9 1 0 136176.25 145749.28 964.90 o 11 1 0 5444.41 5014.66 241.86 o 13 1 0 1850.94 1800.51 182.46 o 15 1 0 482.35 324.80 104.31 o 17 1 0 125.86 146.54 165.58 o 19 1 0 8920.62 8924.05 506.14 o 21 1 0 25029.80 24646.81 854.99 o 23 1 0 5016.61 4934.23 432.45 o 25 1 0 349.77 362.66 177.32 o 27 1 0 391.23 436.15 239.22 o 29 1 0 302.65 267.91 314.33 o 31 1 0 277.77 51.91 288.75 o 0 2 0 44219.40 45542.84 780.22 o 2 2 0 30298.47 32039.64 352.06 o 4 2 0 814.93 1172.48 106.06 o 6 2 0 57.85 88.43 47.97 o 8 2 0 10937.54 11303.62 354.23 o 10 2 0 12022.43 12199.12 311.76 o 12 2 0 4126.62 4042.68 186.60 o 14 2 0 1516.67 1408.22 134.78 o 16 2 0 86.41 94.97 95.04 o 18 2 0 6678.67 5717.14 430.48 o 20 2 0 104.27 -12.86 138.82 o 22 2 0 770.00 483.51 190.37 o 24 2 0 686.90 1014.54 227.89 o 26 2 0 2.94 -83.12 164.50 o 28 2 0 9.39 71.66 206.29 o 30 2 0 1460.84 1681.13 500.16 o 1 3 0 16728.00 17413.55 414.71 o 3 3 0 1186.89 1337.90 101.87 o 5 3 0 3.64 63.03 56.22 o 7 3 0 5065.70 5373.58 205.25 o 9 3 0 2189.06 2139.46 162.70 o 11 3 0 1159.72 1238.87 156.27 o 13 3 0 4076.85 4108.15 214.60 o 15 3 0 184.11 266.44 115.03 o 17 3 0 1145.96 1083.34 191.40 o 19 3 0 813.52 817.05 221.71 o 21 3 0 1866.88 1893.82 314.95 o 23 3 0 389.30 656.61 214.73 o 25 3 0 519.24 649.70 257.96 o 27 3 0 81.72 -163.41 171.75 o 29 3 0 60.24 -121.55 212.94 o 0 4 0 8566.74 7552.46 464.03 o 2 4 0 242.53 76.40 80.97 o 4 4 0 961.56 813.48 170.78 o 6 4 0 3081.10 3294.74 285.24 o 8 4 0 272.22 264.96 81.63 o 10 4 0 695.07 585.53 110.24 o 12 4 0 17877.64 17885.83 503.89 o 14 4 0 127.23 294.67 110.56 o 16 4 0 609.04 634.31 168.19 o 18 4 0 7617.73 7328.51 471.46 o 20 4 0 3226.04 3753.24 419.38 o 22 4 0 7844.48 7877.44 766.93 o 24 4 0 1822.03 2176.92 392.18 o 26 4 0 162.98 257.25 225.80 o 28 4 0 780.35 576.27 338.72 o 1 5 0 13565.38 12336.02 459.45 o 3 5 0 23025.70 21824.71 607.59 o 5 5 0 5341.56 5234.65 380.35 o 7 5 0 5990.50 6061.18 236.12 o 9 5 0 34379.05 33641.76 727.61 o 11 5 0 13150.28 12602.28 471.99 o 13 5 0 7335.33 7541.70 447.06 o 15 5 0 498.50 490.39 232.04 o 17 5 0 5639.00 4966.02 460.68 o 19 5 0 481.01 609.47 249.87 o 21 5 0 10111.88 11245.90 1196.17 o 23 5 0 280.19 303.36 266.33 o 25 5 0 507.53 414.93 290.19 o 27 5 0 642.02 1256.59 408.51 o 0 6 0 39851.92 39249.03 1266.15 o 2 6 0 13050.27 11830.79 501.67 o 4 6 0 3686.61 3743.56 436.19 o 6 6 0 7884.06 7020.95 581.70 o 8 6 0 19615.76 18094.59 620.98 o 10 6 0 9301.74 9583.48 466.45 o 12 6 0 21379.91 20751.39 664.84 o 14 6 0 2979.34 2762.78 487.22 o 16 6 0 18.81 128.90 213.80 o 18 6 0 10865.65 10927.12 636.90 o 20 6 0 3091.98 3394.88 591.76 o 22 6 0 5217.65 5235.11 741.56 o 24 6 0 3374.60 3765.45 669.53 o 26 6 0 77.01 154.17 266.60 o 1 7 0 1992.87 2081.47 288.00 o 3 7 0 5498.29 5673.29 520.93 o 5 7 0 1872.90 1725.37 398.36 o 7 7 0 7360.67 6379.13 470.02 o 9 7 0 10876.84 10397.55 521.56 o 11 7 0 435.61 555.47 190.16 o 13 7 0 1589.04 1426.04 257.36 o 15 7 0 661.71 647.25 313.52 o 17 7 0 1244.31 1497.95 419.99 o 19 7 0 1863.77 2500.96 517.04 o 21 7 0 4718.10 6587.26 1217.57 o 23 7 0 887.21 1024.95 561.22 o 0 8 0 1085.98 1009.76 334.10 o 2 8 0 444.79 484.12 213.36 o 4 8 0 481.16 534.14 196.96 o 6 8 0 946.21 999.73 234.92 o 8 8 0 271.55 113.61 164.93 o 10 8 0 3.06 -49.90 154.76 o 12 8 0 2894.24 3177.19 388.92 o 14 8 0 436.70 520.05 301.12 o 16 8 0 1173.96 1275.01 421.91 o 18 8 0 1306.24 1320.95 425.39 o 20 8 0 59.28 292.50 399.52 o 22 8 0 51.29 242.56 449.46 o 1 9 0 1347.95 1304.20 277.71 o 3 9 0 609.69 558.59 215.43 o 5 9 0 2777.36 1975.34 333.38 o 7 9 0 1.04 68.44 179.51 o 9 9 0 245.81 338.65 210.65 o 11 9 0 3.85 -155.33 155.33 o 13 9 0 361.07 246.67 324.83 o 15 9 0 56.95 -134.42 270.44 o 17 9 0 63.46 615.92 456.59 o 0 10 0 5557.31 5540.84 790.87 o 2 10 0 1168.09 1135.25 264.36 o 4 10 0 729.29 384.66 198.25 o 6 10 0 253.54 189.65 192.37 o 8 10 0 1265.49 1958.68 404.51 o 10 10 0 339.59 271.38 247.21 o 12 10 0 1911.29 2319.40 430.14 o 14 10 0 11.53 7.49 215.12 o 1 11 0 283.77 96.43 212.13 o 3 11 0 849.38 1224.72 286.73 o 5 11 0 1.05 215.52 182.53 o -31 1 1 255.91 193.26 313.19 o -29 1 1 68.71 -52.79 235.13 o -27 1 1 486.81 548.22 241.44 o -25 1 1 151.84 102.68 175.81 o -23 1 1 3095.16 3045.12 346.42 o -21 1 1 3727.54 3661.89 347.06 o -19 1 1 856.59 956.41 194.46 o -17 1 1 2909.33 3007.41 315.92 o -15 1 1 536.71 609.70 85.04 o -13 1 1 6352.95 6055.42 196.45 o -11 1 1 8232.75 7705.43 208.55 o -9 1 1 47.22 72.77 48.70 o -7 1 1 9993.35 11091.78 217.18 o -5 1 1 232050.13 261852.75 1320.93 o -3 1 1 904.66 1066.23 69.44 o -1 1 1 12382.70 12540.58 159.49 o 1 1 1 2282.70 2352.20 113.27 o 3 1 1 3210.62 3266.42 134.21 o 5 1 1 14.89 35.95 42.12 o 7 1 1 112454.02 122842.34 1151.93 o 9 1 1 26935.06 29102.89 537.71 o 11 1 1 1898.50 1915.44 171.27 o 13 1 1 462.89 639.98 125.41 o 15 1 1 13680.39 15174.14 690.02 o 17 1 1 1907.97 2008.06 355.62 o 19 1 1 9655.73 9262.35 624.41 o 21 1 1 537.59 517.40 228.49 o 23 1 1 22.48 24.38 144.86 o 25 1 1 1491.27 1584.78 321.87 o 27 1 1 1152.97 1255.38 281.26 o 29 1 1 476.52 444.17 275.18 o -30 2 1 32.32 90.71 242.13 o -28 2 1 50.11 166.39 207.86 o -26 2 1 6124.95 6826.73 651.60 o -24 2 1 968.79 984.90 272.86 o -22 2 1 2228.94 2252.91 300.08 o -20 2 1 2865.71 3237.82 326.23 o -18 2 1 53.49 111.26 133.38 o -16 2 1 987.81 1033.18 165.13 o -14 2 1 109054.23 112960.46 967.07 o -12 2 1 53371.96 57168.23 653.10 o -10 2 1 3956.25 3683.94 165.72 o -8 2 1 2599.87 2753.00 161.00 o -6 2 1 16693.59 17607.62 354.38 o -4 2 1 3930.31 3809.97 145.93 o -2 2 1 17201.07 16076.13 245.92 o 0 2 1 31812.70 32806.15 468.77 o 2 2 1 477.47 473.85 100.77 o 4 2 1 12912.79 12517.46 345.38 o 6 2 1 5086.02 4978.23 228.10 o 8 2 1 31794.65 32283.32 458.40 o 10 2 1 21234.96 21059.44 403.15 o 12 2 1 1963.39 1792.55 166.97 o 14 2 1 3232.21 2984.29 261.15 o 16 2 1 61124.00 58577.82 1423.46 o 18 2 1 11970.43 11780.22 689.13 o 20 2 1 1671.63 1888.34 314.89 o 22 2 1 586.98 772.15 234.81 o 24 2 1 305.15 502.68 211.80 o 26 2 1 46.27 118.86 247.47 o 28 2 1 6247.32 6621.71 695.48 o 30 2 1 703.33 870.26 317.00 o -29 3 1 63.37 134.23 232.83 o -27 3 1 1564.14 1316.09 330.06 o -25 3 1 4911.10 5266.98 578.31 o -23 3 1 22399.64 22001.05 1738.93 o -21 3 1 789.42 968.62 209.57 o -19 3 1 1499.86 1517.58 268.91 o -17 3 1 19672.99 18854.78 578.64 o -15 3 1 12932.99 12050.72 351.33 o -13 3 1 14980.29 14531.90 375.27 o -11 3 1 18520.78 17015.05 440.99 o -9 3 1 1160.41 1216.41 148.85 o -7 3 1 663.30 630.55 93.95 o -5 3 1 123964.99 128308.02 1506.36 o -3 3 1 36441.08 34323.18 1161.28 o -1 3 1 36070.82 36497.30 433.35 o 1 3 1 12329.46 11485.62 341.52 o 3 3 1 18136.52 17363.85 314.06 o 5 3 1 19659.19 19183.36 396.03 o 7 3 1 111185.84 115933.77 1308.46 o 9 3 1 21432.13 20679.90 588.32 o 11 3 1 4981.65 5647.69 241.74 o 13 3 1 7099.67 7508.64 295.60 o 15 3 1 3921.12 3554.38 294.07 o 17 3 1 12572.17 11956.46 575.34 o 19 3 1 17752.75 16700.06 705.91 o 21 3 1 1283.90 1327.17 277.13 o 23 3 1 594.59 514.38 208.57 o 25 3 1 6336.51 6902.50 799.66 o 27 3 1 4036.54 4405.38 566.77 o 29 3 1 749.77 1102.74 352.60 o -28 4 1 241.43 294.80 242.20 o -26 4 1 1436.97 1858.60 369.94 o -24 4 1 1570.17 1690.17 354.58 o -22 4 1 1898.04 2233.30 368.33 o -20 4 1 245.23 213.46 145.21 o -18 4 1 1.30 51.06 119.58 o -16 4 1 12158.09 12069.60 473.00 o -14 4 1 35057.89 34080.43 839.92 o -12 4 1 5651.29 5678.22 298.36 o -10 4 1 711.56 532.71 137.76 o -8 4 1 17.43 15.95 60.69 o -6 4 1 32404.06 33302.21 713.39 o -4 4 1 4072.97 3360.08 219.00 o -2 4 1 75099.51 74677.63 1267.61 o 0 4 1 33767.00 33559.92 766.12 o 2 4 1 74.09 157.51 97.40 o 4 4 1 16603.00 15678.89 616.51 o 6 4 1 12200.93 11902.52 393.36 o 8 4 1 3882.79 3596.78 227.83 o 10 4 1 11225.44 10552.57 330.00 o 12 4 1 59.49 103.62 78.71 o 14 4 1 4405.03 4547.13 335.22 o 16 4 1 13581.57 13627.42 519.51 o 18 4 1 6733.58 6307.95 464.98 o 20 4 1 486.96 829.25 237.00 o 22 4 1 779.05 993.16 262.17 o 24 4 1 290.10 375.27 253.86 o 26 4 1 191.72 418.61 291.04 o 28 4 1 2163.76 2700.47 586.21 o -27 5 1 22.30 108.98 274.84 o -25 5 1 20.02 135.90 259.21 o -23 5 1 1670.39 1688.33 434.68 o -21 5 1 427.90 454.25 279.97 o -19 5 1 356.15 176.43 170.33 o -17 5 1 7.73 -9.61 122.86 o -15 5 1 3363.63 3786.71 517.25 o -13 5 1 2298.22 2533.60 260.33 o -11 5 1 4983.16 5305.44 312.65 o -9 5 1 150.25 174.32 86.80 o -7 5 1 4138.49 4205.84 215.66 o -5 5 1 5015.32 4636.82 260.01 o -3 5 1 5398.00 5776.08 246.66 o -1 5 1 1892.58 1880.49 234.96 o 1 5 1 3794.40 3561.01 298.75 o 3 5 1 1434.66 1340.21 236.36 o 5 5 1 7053.24 6480.45 401.68 o 7 5 1 11709.09 11188.09 523.21 o 9 5 1 6011.59 5448.85 320.00 o 11 5 1 616.66 506.20 140.39 o 13 5 1 2335.31 2324.87 254.87 o 15 5 1 3580.70 3254.71 497.32 o 17 5 1 36.16 -17.78 145.96 o 19 5 1 4767.28 4931.37 610.75 o 21 5 1 646.09 810.30 293.40 o 23 5 1 302.49 585.01 394.76 o 25 5 1 482.21 864.07 374.70 o 27 5 1 359.65 266.81 310.87 o -26 6 1 810.31 851.92 381.17 o -24 6 1 97.62 341.36 287.18 o -22 6 1 82.60 317.79 271.25 o -20 6 1 162.79 234.27 275.86 o -18 6 1 599.25 611.71 235.15 o -16 6 1 3.29 53.00 153.51 o -14 6 1 353.63 308.47 160.46 o -12 6 1 181.00 227.64 137.12 o -10 6 1 1323.52 1614.41 212.93 o -8 6 1 1564.92 1573.89 247.78 o -6 6 1 1183.29 1289.62 224.61 o -4 6 1 2441.97 2312.49 255.70 o -2 6 1 807.37 820.96 188.79 o 0 6 1 757.45 649.87 180.05 o 2 6 1 1691.63 1529.40 279.83 o 4 6 1 84.02 19.43 134.66 o 6 6 1 4765.07 4740.62 450.77 o 8 6 1 1789.51 1593.61 358.17 o 10 6 1 795.79 632.98 174.65 o 12 6 1 20.30 94.55 124.50 o 14 6 1 31.66 135.55 196.74 o 16 6 1 296.33 571.19 269.51 o 18 6 1 154.69 252.30 221.74 o 20 6 1 142.44 370.98 401.89 o 22 6 1 183.18 178.36 313.91 o 24 6 1 171.73 415.71 313.81 o 26 6 1 51.30 226.41 319.14 o -25 7 1 184.18 713.42 475.61 o -23 7 1 3249.52 3343.57 894.15 o -21 7 1 208.70 618.30 430.43 o -19 7 1 290.22 236.22 254.73 o -17 7 1 272.13 678.99 319.28 o -15 7 1 6392.76 7053.77 790.94 o -13 7 1 374.87 441.03 199.62 o -11 7 1 8566.97 8208.61 471.15 o -9 7 1 5.49 -3.58 127.14 o -7 7 1 4573.16 4341.24 406.86 o -5 7 1 7082.79 6504.58 460.98 o -3 7 1 2269.87 2287.16 265.72 o -1 7 1 5047.60 4900.91 479.43 o 1 7 1 30.04 -6.62 110.74 o 3 7 1 2735.19 2658.33 373.84 o 5 7 1 1089.77 1051.39 256.22 o 7 7 1 7651.17 7252.31 734.84 o 9 7 1 1952.31 1874.49 283.02 o 11 7 1 3094.33 3140.08 361.60 o 13 7 1 564.19 591.67 298.96 o 15 7 1 4199.43 4175.05 636.12 o 17 7 1 1850.86 2237.77 684.88 o 19 7 1 3234.00 3743.08 936.96 o 21 7 1 7.48 87.99 349.58 o 23 7 1 20.29 190.25 373.36 o -22 8 1 1265.29 1907.21 725.31 o -20 8 1 2062.75 1908.96 480.63 o -18 8 1 218.97 -114.99 260.57 o -16 8 1 136.59 583.74 329.38 o -14 8 1 9362.58 9387.97 884.79 o -12 8 1 5877.80 5974.46 601.55 o -10 8 1 592.16 758.83 220.77 o -8 8 1 922.59 966.00 235.55 o -6 8 1 3556.06 3661.89 406.99 o -4 8 1 759.50 784.26 219.28 o -2 8 1 8302.29 7971.36 459.36 o 0 8 1 90.40 150.55 133.89 o 2 8 1 979.53 1028.60 341.80 o 4 8 1 5373.86 5766.92 578.96 o 6 8 1 2198.66 1802.96 423.92 o 8 8 1 4007.36 4561.85 447.95 o 10 8 1 11294.25 10614.47 572.15 o 12 8 1 141.93 97.68 270.86 o 14 8 1 1170.80 1376.90 577.87 o 16 8 1 8884.68 8655.46 746.44 o 18 8 1 2158.20 2173.48 393.67 o 20 8 1 1077.28 1110.56 589.76 o -19 9 1 32.84 191.63 303.43 o -17 9 1 3424.25 3082.62 643.11 o -15 9 1 1253.33 1593.01 459.29 o -13 9 1 2607.76 2611.20 452.62 o -11 9 1 3015.37 3225.63 418.21 o -9 9 1 19.33 -43.06 179.02 o -7 9 1 2669.45 2495.80 381.62 o -5 9 1 16265.65 15967.65 742.49 o -3 9 1 4025.02 4410.96 476.95 o -1 9 1 2709.33 3124.38 358.79 o 1 9 1 1708.56 1581.77 295.03 o 3 9 1 1310.51 1330.87 310.94 o 5 9 1 104.27 168.45 149.15 o 7 9 1 10555.82 10461.15 551.68 o 9 9 1 2558.89 1904.93 388.99 o 11 9 1 18.54 67.29 155.09 o 13 9 1 208.82 -3.86 182.48 o 15 9 1 202.86 260.40 210.20 o 17 9 1 651.67 541.93 252.04 o -14 10 1 1598.64 1619.39 515.39 o -12 10 1 790.36 1065.08 331.47 o -10 10 1 59.88 -159.91 191.84 o -8 10 1 140.04 275.39 215.63 o -6 10 1 80.73 232.48 201.88 o -4 10 1 502.08 297.86 224.94 o -2 10 1 4024.95 4046.58 487.31 o 0 10 1 2359.05 2135.17 427.68 o 2 10 1 815.86 723.84 226.01 o 4 10 1 3466.78 3329.62 389.87 o 6 10 1 825.60 721.98 214.06 o 8 10 1 155.02 196.16 169.34 o 10 10 1 389.98 542.22 212.68 o 12 10 1 780.97 685.60 263.96 o -7 11 1 254.34 552.83 214.39 o -5 11 1 162.68 202.31 203.81 o -3 11 1 93.30 271.82 223.60 o -1 11 1 212.72 64.62 231.85 o 1 11 1 19.75 -40.23 175.56 o 3 11 1 123.60 41.94 176.68 o 5 11 1 200.29 169.57 175.34 o -32 0 2 9.77 54.70 349.58 o -30 0 2 860.31 618.30 525.55 o -28 0 2 9141.73 9153.20 1400.68 o -26 0 2 8675.90 8087.82 1250.87 o -24 0 2 389.39 595.66 269.96 o -22 0 2 6424.10 5858.85 678.94 o -20 0 2 4956.68 4699.31 514.00 o -18 0 2 23630.83 22196.34 882.69 o -16 0 2 27595.79 28532.56 961.39 o -14 0 2 7727.39 7311.16 305.50 o -12 0 2 141.10 73.69 70.00 o -10 0 2 24097.54 23243.60 458.60 o -8 0 2 717.44 956.84 111.15 o -6 0 2 3576.52 3950.04 157.74 o -4 0 2 99840.43 111618.20 2630.75 o -2 0 2 11.90 116.26 45.03 o 0 0 2 20096.12 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