#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:05:32 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180822 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/53/2015324.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_2015324_Fobs loop_ _publ_author_name 'Zherlitsyna, Larissa' 'Auner, Norbert' 'Bolte, Michael' _publ_section_title ; Bis(\m~6~-cis-2,4,6,8,10,12,14,16-octamethylcyclooctasiloxane-2,4,6,8,10,12,14,16-octolato)octakis[(dimethylformamide)copper(II)] dimethylformamide solvate enclosing a pyrazine molecule ; _journal_coeditor_code SK3009 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m199 _journal_page_last m200 _journal_volume 62 _journal_year 2006 _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 110.679 _cell_angle_gamma 90.000 _cell_length_a 16.9402 _cell_length_b 18.6388 _cell_length_c 17.2684 _exptl_crystal_F_000 2516.00 _reflns_d_resolution_high 0.8159 _cod_data_source_file sk3009Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' au70 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 472.81 _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 4 0 0 25730.84 29143.14 1258.34 o 6 0 0 488.96 381.95 897.30 o 8 0 0 446.73 196.42 749.05 o 10 0 0 4780.48 4860.95 598.37 o 12 0 0 23857.17 22265.53 1012.99 o 14 0 0 10419.52 10678.34 641.08 o 16 0 0 977.64 774.04 577.00 o 18 0 0 24.26 -110.36 554.54 o 3 1 0 19613.63 20225.48 878.05 o 4 1 0 139.43 197.14 783.94 o 5 1 0 3968.00 3442.84 668.34 o 6 1 0 1281.11 1104.35 633.48 o 7 1 0 7471.92 7713.24 560.93 o 8 1 0 20495.16 20752.69 540.59 o 9 1 0 2254.05 2880.75 471.07 o 10 1 0 1013.41 819.73 423.12 o 11 1 0 153.98 262.99 436.94 o 12 1 0 20.37 183.82 405.74 o 13 1 0 30768.16 29004.80 478.57 o 14 1 0 202.17 540.48 433.40 o 15 1 0 696.08 853.51 382.43 o 16 1 0 277.42 481.14 409.33 o 17 1 0 912.02 1199.22 407.84 o 18 1 0 1.75 207.69 405.00 o 19 1 0 165.45 1.59 462.81 o 3 2 0 13618.00 15104.24 1059.90 o 4 2 0 16989.50 18555.96 1005.09 o 5 2 0 33965.92 38772.89 1266.09 o 6 2 0 2565.87 2294.26 576.98 o 7 2 0 3354.43 2810.44 510.92 o 8 2 0 18176.26 19766.14 568.10 o 9 2 0 4887.48 4610.30 465.16 o 10 2 0 621.89 820.94 417.62 o 11 2 0 4006.14 3658.29 444.04 o 12 2 0 6183.80 5653.00 431.13 o 13 2 0 1016.44 1047.69 444.29 o 14 2 0 988.04 1232.49 427.08 o 15 2 0 1277.54 1215.88 346.34 o 16 2 0 2395.05 2317.11 416.58 o 17 2 0 258.64 348.05 405.58 o 18 2 0 71.65 534.91 458.99 o 19 2 0 1952.07 1910.45 468.96 o 2 3 0 2929.69 1521.67 774.12 o 3 3 0 901.53 1149.43 928.98 o 4 3 0 21990.23 21982.93 792.83 o 5 3 0 8568.49 8628.70 777.14 o 6 3 0 5530.48 5689.99 535.72 o 7 3 0 1603.70 1595.04 445.67 o 8 3 0 28406.10 30465.51 1322.03 o 9 3 0 6140.97 5871.90 474.31 o 10 3 0 1570.47 1333.20 462.68 o 11 3 0 1067.81 698.06 429.64 o 12 3 0 1433.10 1266.20 420.84 o 13 3 0 739.63 1008.67 441.67 o 14 3 0 982.43 1483.34 414.29 o 15 3 0 1937.25 2195.54 424.98 o 16 3 0 4505.60 4713.21 488.94 o 17 3 0 2776.85 2883.30 482.55 o 18 3 0 949.07 903.53 394.02 o 19 3 0 681.82 1156.43 381.51 o 0 4 0 1178.11 171.61 1178.08 o 1 4 0 150.93 -81.67 909.82 o 2 4 0 2402.99 1953.08 781.47 o 3 4 0 34035.78 38674.46 1083.79 o 4 4 0 100.92 221.39 640.01 o 5 4 0 3492.16 3033.18 597.18 o 6 4 0 2138.81 2344.92 530.70 o 7 4 0 1532.43 1311.44 463.19 o 8 4 0 38.32 273.10 566.48 o 9 4 0 15690.24 15250.52 583.89 o 10 4 0 189.64 242.38 517.45 o 11 4 0 13330.58 12615.72 472.94 o 12 4 0 8353.71 8105.44 526.49 o 13 4 0 1537.40 1163.22 498.61 o 14 4 0 6228.37 6254.66 488.06 o 15 4 0 103.02 135.44 395.44 o 16 4 0 64.92 -39.13 388.75 o 17 4 0 2284.73 2378.35 395.14 o 18 4 0 253.29 279.28 395.15 o 19 4 0 1756.52 1356.62 824.14 o 1 5 0 4704.41 4260.71 737.95 o 2 5 0 566.51 491.30 696.67 o 3 5 0 5110.83 4372.34 669.82 o 4 5 0 33381.07 33796.86 644.70 o 5 5 0 2168.56 2533.87 539.78 o 6 5 0 2150.98 2063.51 516.20 o 7 5 0 2054.16 2135.46 478.22 o 8 5 0 35370.11 35891.21 1073.42 o 9 5 0 3536.56 3192.29 456.53 o 10 5 0 3091.72 3136.48 406.28 o 11 5 0 1783.13 2090.94 424.90 o 12 5 0 5376.33 5143.90 419.92 o 13 5 0 591.59 696.36 399.16 o 14 5 0 395.94 113.66 412.95 o 15 5 0 2098.29 2264.71 400.18 o 16 5 0 1726.44 2021.49 413.29 o 17 5 0 1516.62 1889.00 394.65 o 18 5 0 14.13 448.89 397.46 o 0 6 0 31259.98 34600.02 4015.30 o 1 6 0 443.22 422.71 676.26 o 2 6 0 3560.75 3009.08 651.47 o 3 6 0 14411.83 14465.46 674.30 o 4 6 0 8850.40 9061.98 625.27 o 5 6 0 20215.17 19668.27 1049.06 o 6 6 0 1026.69 895.53 462.88 o 7 6 0 3169.22 3368.26 489.76 o 8 6 0 8262.65 8548.53 510.88 o 9 6 0 40423.00 39544.14 655.63 o 10 6 0 11403.13 11826.33 437.06 o 11 6 0 15.05 56.68 399.34 o 12 6 0 15504.39 14766.56 597.79 o 13 6 0 802.25 602.93 389.93 o 14 6 0 6.14 84.78 406.92 o 15 6 0 1095.95 1345.34 380.98 o 16 6 0 92.15 9.96 409.80 o 17 6 0 19.68 128.93 393.19 o 18 6 0 2633.51 2554.05 404.48 o 1 7 0 21304.64 21117.82 856.11 o 2 7 0 880.92 296.29 602.32 o 3 7 0 1408.30 1625.33 571.27 o 4 7 0 10744.31 11104.86 560.56 o 5 7 0 13215.64 13389.73 774.52 o 6 7 0 5814.94 5829.82 427.97 o 7 7 0 11604.11 12084.25 538.67 o 8 7 0 833.04 1205.77 413.17 o 9 7 0 18587.73 19609.34 658.51 o 10 7 0 30012.70 27891.14 956.03 o 11 7 0 8270.73 8419.19 450.82 o 12 7 0 252.52 222.46 361.29 o 13 7 0 1489.14 1220.66 386.17 o 14 7 0 1623.38 1547.82 353.98 o 15 7 0 2880.29 2764.11 424.89 o 16 7 0 1115.25 1028.53 408.16 o 17 7 0 120.23 223.68 393.56 o 18 7 0 127.81 353.24 347.78 o 0 8 0 7490.05 6710.83 908.50 o 1 8 0 302.07 422.22 529.74 o 2 8 0 1341.48 1328.89 544.74 o 3 8 0 13577.83 13417.68 643.26 o 4 8 0 7977.86 9039.95 477.89 o 5 8 0 20.96 309.32 499.30 o 6 8 0 59.44 242.05 627.53 o 7 8 0 14504.72 14688.19 513.25 o 8 8 0 450.00 645.49 417.53 o 9 8 0 5330.75 4788.30 399.23 o 10 8 0 1.96 -70.11 364.34 o 11 8 0 2486.11 2254.08 362.99 o 12 8 0 4027.71 4078.04 373.63 o 13 8 0 1548.86 1852.04 341.16 o 14 8 0 25.29 14.15 336.88 o 15 8 0 1522.69 1612.31 371.02 o 16 8 0 883.45 1073.54 354.55 o 17 8 0 2044.64 1831.29 331.94 o 18 8 0 1.17 159.38 406.91 o 1 9 0 350.46 561.92 482.31 o 2 9 0 1233.95 887.00 471.28 o 3 9 0 90.66 291.85 453.25 o 4 9 0 175.76 550.79 465.15 o 5 9 0 2342.39 2478.12 463.28 o 6 9 0 47.12 -72.38 528.56 o 7 9 0 694.24 758.48 460.70 o 8 9 0 11496.47 11765.83 398.81 o 9 9 0 385.22 564.79 357.86 o 10 9 0 11649.08 11848.67 361.61 o 11 9 0 655.21 919.78 364.08 o 12 9 0 1128.75 995.20 348.46 o 13 9 0 64.67 467.06 354.07 o 14 9 0 2308.09 2538.98 378.38 o 15 9 0 414.53 478.11 358.87 o 16 9 0 54.01 21.91 337.56 o 17 9 0 48.57 62.90 340.77 o 0 10 0 867.21 899.46 645.84 o 1 10 0 9821.87 12160.13 619.30 o 2 10 0 1067.77 974.45 422.29 o 3 10 0 921.55 851.52 447.90 o 4 10 0 5502.44 5342.72 454.11 o 5 10 0 2461.32 2007.77 429.03 o 6 10 0 184.63 287.66 415.03 o 7 10 0 5312.93 5793.03 552.96 o 8 10 0 928.37 856.10 366.27 o 9 10 0 9772.76 10242.15 409.93 o 10 10 0 47.25 227.97 333.05 o 11 10 0 367.94 365.77 348.19 o 12 10 0 323.77 457.61 337.70 o 13 10 0 2182.10 2442.50 344.90 o 14 10 0 706.22 773.60 356.35 o 15 10 0 1419.13 1573.14 348.69 o 16 10 0 26.70 295.06 326.23 o 17 10 0 319.11 530.31 365.63 o 1 11 0 5441.37 5275.49 465.01 o 2 11 0 2742.44 2738.11 411.53 o 3 11 0 6617.96 6800.81 409.19 o 4 11 0 3099.25 2726.75 454.95 o 5 11 0 1567.24 1737.69 409.49 o 6 11 0 159.32 -104.60 386.46 o 7 11 0 291.75 622.92 477.51 o 8 11 0 1923.85 2425.59 406.72 o 9 11 0 2173.55 1878.04 382.53 o 10 11 0 10519.07 10162.75 547.63 o 11 11 0 7.21 -17.15 378.17 o 12 11 0 32.40 -44.19 347.45 o 13 11 0 1499.37 1720.56 348.21 o 14 11 0 236.24 421.22 350.93 o 15 11 0 709.76 658.27 313.16 o 16 11 0 681.46 670.62 324.22 o 0 12 0 9670.08 9697.57 554.98 o 1 12 0 11463.36 12254.11 425.84 o 2 12 0 19598.43 20815.87 1112.06 o 3 12 0 825.34 1171.03 406.85 o 4 12 0 2478.78 1983.68 373.72 o 5 12 0 425.20 373.78 384.74 o 6 12 0 4912.00 5272.65 389.81 o 7 12 0 5755.63 5090.02 413.57 o 8 12 0 2163.79 2071.50 340.75 o 9 12 0 1470.78 1376.66 335.81 o 10 12 0 9683.48 9425.93 429.31 o 11 12 0 8.57 91.37 395.15 o 12 12 0 1221.49 1554.08 350.54 o 13 12 0 26.12 -7.96 348.76 o 14 12 0 3852.68 3569.23 366.94 o 15 12 0 1102.09 1175.10 335.49 o 16 12 0 15.29 195.20 381.06 o 1 13 0 393.94 173.10 390.81 o 2 13 0 12587.68 12265.45 424.33 o 3 13 0 7054.54 7577.24 438.73 o 4 13 0 133.86 462.62 371.70 o 5 13 0 1691.18 1915.89 394.21 o 6 13 0 492.76 762.20 370.49 o 7 13 0 160.47 360.27 413.05 o 8 13 0 1776.17 1955.04 334.35 o 9 13 0 13564.91 13933.57 485.96 o 10 13 0 1764.00 1896.14 362.06 o 11 13 0 119.47 290.41 324.79 o 12 13 0 2337.03 2447.61 337.56 o 13 13 0 194.87 -118.48 320.71 o 14 13 0 944.55 880.30 367.52 o 15 13 0 760.84 892.46 371.60 o 0 14 0 8580.47 8570.36 1509.83 o 1 14 0 12670.85 12789.27 392.22 o 2 14 0 1974.24 1770.55 383.61 o 3 14 0 2500.57 2585.52 373.54 o 4 14 0 1229.86 1007.68 385.56 o 5 14 0 621.77 814.52 397.77 o 6 14 0 28.63 546.30 372.73 o 7 14 0 1261.06 1293.50 343.93 o 8 14 0 1262.89 1319.96 457.19 o 9 14 0 480.51 646.89 319.99 o 10 14 0 4715.08 5186.80 513.90 o 11 14 0 7458.44 6868.75 351.27 o 12 14 0 1770.98 2111.22 348.00 o 13 14 0 57.61 258.89 374.67 o 14 14 0 2697.07 2785.83 371.15 o 15 14 0 4015.46 4016.01 387.83 o 1 15 0 53.42 -21.09 386.51 o 2 15 0 15305.96 15240.81 408.71 o 3 15 0 364.43 564.31 409.81 o 4 15 0 269.13 957.05 384.79 o 5 15 0 100.41 187.51 359.78 o 6 15 0 18.73 -223.47 360.45 o 7 15 0 152.41 8.81 389.97 o 8 15 0 1494.49 1561.10 486.20 o 9 15 0 300.76 228.78 360.63 o 10 15 0 3828.50 3700.30 339.22 o 11 15 0 2729.02 2747.73 337.78 o 12 15 0 77.70 458.91 341.00 o 13 15 0 2500.52 2456.69 366.73 o 14 15 0 2867.02 2808.05 351.01 o 0 16 0 2092.35 2085.15 605.34 o 1 16 0 6483.87 6644.14 353.02 o 2 16 0 3500.35 3416.03 364.12 o 3 16 0 6.56 37.80 343.26 o 4 16 0 184.44 499.69 372.51 o 5 16 0 308.22 336.27 347.80 o 6 16 0 1109.00 1155.68 328.91 o 7 16 0 352.56 518.30 347.11 o 8 16 0 89.13 316.46 381.49 o 9 16 0 986.27 1191.80 363.13 o 10 16 0 3554.01 3570.01 352.58 o 11 16 0 367.61 375.98 363.90 o 12 16 0 466.65 443.65 380.78 o 13 16 0 789.51 833.07 361.78 o 1 17 0 971.61 927.32 359.27 o 2 17 0 5190.39 4979.74 385.19 o 3 17 0 9297.28 9488.32 366.94 o 4 17 0 225.38 356.99 377.00 o 5 17 0 2308.03 2514.87 335.52 o 6 17 0 13480.72 13312.22 538.90 o 7 17 0 7.98 40.61 337.09 o 8 17 0 46.89 -178.22 407.01 o 9 17 0 661.13 688.12 379.51 o 10 17 0 380.21 141.71 345.05 o 11 17 0 184.19 203.24 338.20 o 12 17 0 13.38 259.66 350.46 o 0 18 0 10005.75 9861.17 524.72 o 1 18 0 2697.48 2584.79 352.42 o 2 18 0 11837.00 11420.79 532.96 o 3 18 0 240.44 335.50 375.85 o 4 18 0 743.34 934.56 338.64 o 5 18 0 8237.80 8052.48 679.52 o 6 18 0 2791.14 2934.39 322.05 o 7 18 0 3375.74 3881.61 391.43 o 8 18 0 2047.43 1955.26 402.53 o 9 18 0 308.35 219.70 352.77 o 10 18 0 2016.56 2027.13 333.48 o 11 18 0 486.67 548.73 350.61 o 1 19 0 28.31 636.57 306.62 o 2 19 0 42.36 41.71 359.32 o 3 19 0 4677.62 4207.36 342.16 o 4 19 0 976.58 809.84 332.20 o 5 19 0 873.82 843.18 336.45 o 6 19 0 6532.06 5920.91 328.98 o 7 19 0 760.00 1136.60 373.89 o 8 19 0 50.11 156.52 396.25 o 9 19 0 192.90 1233.70 734.12 o 10 19 0 451.13 347.04 344.56 o 0 20 0 889.98 513.92 505.01 o 1 20 0 1262.68 1288.81 329.32 o 2 20 0 823.59 888.87 336.62 o 3 20 0 1970.47 1996.32 356.48 o 4 20 0 90.83 47.57 348.40 o 5 20 0 2889.15 2896.02 373.38 o 6 20 0 348.86 590.43 340.01 o 7 20 0 629.50 582.95 338.40 o 8 20 0 1411.23 1136.68 532.14 o 9 20 0 7.58 -8.82 521.85 o 1 21 0 866.62 808.01 329.61 o 2 21 0 4206.12 4698.54 466.76 o 3 21 0 214.66 184.31 340.36 o 4 21 0 636.62 517.30 352.74 o 5 21 0 960.10 1026.21 340.60 o 6 21 0 2.04 16.60 355.66 o 7 21 0 80.34 268.05 368.29 o 0 22 0 1003.00 802.51 503.04 o 1 22 0 2641.14 2637.62 313.67 o 2 22 0 1033.95 1032.69 311.26 o 3 22 0 538.37 742.71 312.78 o 4 22 0 180.69 495.61 380.89 o 5 22 0 2.53 -216.00 630.90 o -19 0 1 5463.53 5675.43 575.03 o -17 0 1 1292.65 1309.69 559.43 o -15 0 1 347.25 988.04 562.61 o -13 0 1 7383.37 6585.51 595.04 o -11 0 1 19336.41 19783.56 1219.03 o -9 0 1 7.84 344.83 724.97 o -7 0 1 49755.39 49650.47 917.38 o -5 0 1 5007.21 3899.90 931.32 o -3 0 1 86888.13 93501.64 1848.91 o 3 0 1 34287.91 37445.64 1490.79 o 5 0 1 94972.41 102576.92 1271.84 o 7 0 1 48650.31 51650.37 3074.29 o 9 0 1 23.85 61.43 692.28 o 11 0 1 765.35 746.75 593.03 o 13 0 1 4164.08 4344.71 654.24 o 15 0 1 1070.48 1419.60 571.93 o 17 0 1 843.29 1095.80 562.33 o -19 1 1 53.99 156.49 387.57 o -18 1 1 1147.11 1104.29 355.74 o -17 1 1 28.03 127.69 370.27 o -16 1 1 3161.07 3030.41 384.37 o -15 1 1 382.09 368.81 380.32 o -14 1 1 797.34 675.87 412.62 o -13 1 1 1665.76 1720.35 395.32 o -12 1 1 1878.88 1777.73 426.61 o -11 1 1 1537.55 1273.03 427.61 o -10 1 1 32551.93 31854.28 968.41 o -9 1 1 13179.58 13536.12 540.13 o -8 1 1 47507.53 46403.34 656.11 o -7 1 1 4890.99 4495.47 514.35 o -6 1 1 8646.14 8663.23 642.34 o -5 1 1 31617.43 33497.98 1037.01 o -4 1 1 323.37 275.87 786.98 o -3 1 1 774.47 295.66 969.31 o 3 1 1 10700.44 11313.49 944.75 o 4 1 1 28027.61 32105.23 1631.47 o 5 1 1 19.36 227.72 672.51 o 6 1 1 24606.29 23495.70 680.33 o 7 1 1 263.18 557.83 491.47 o 8 1 1 5672.08 5710.91 520.73 o 9 1 1 6099.49 6303.51 510.43 o 10 1 1 642.47 805.55 442.26 o 11 1 1 199.65 366.30 420.04 o 12 1 1 5753.67 5523.88 459.43 o 13 1 1 3827.36 3638.05 477.83 o 14 1 1 260.40 270.22 409.41 o 15 1 1 257.27 513.05 411.71 o 16 1 1 361.13 449.46 394.59 o 17 1 1 1698.06 1819.58 410.79 o 18 1 1 3556.84 3335.23 490.46 o -19 2 1 268.90 575.06 454.78 o -18 2 1 39.37 174.81 354.61 o -17 2 1 4553.66 4450.79 379.87 o -16 2 1 1593.79 1627.74 405.55 o -15 2 1 2509.50 2547.62 410.89 o -14 2 1 88.89 382.72 381.23 o -13 2 1 3193.79 3108.54 423.70 o -12 2 1 8617.76 8701.88 413.37 o -11 2 1 91.70 295.36 440.25 o -10 2 1 125.92 457.43 460.42 o -9 2 1 2395.09 2619.83 467.44 o -8 2 1 34177.25 36011.20 568.12 o -7 2 1 53555.11 55208.51 645.14 o -6 2 1 909.84 927.80 613.91 o -5 2 1 1981.62 2175.18 656.06 o -4 2 1 36239.90 36937.80 820.04 o -3 2 1 2817.42 1592.81 727.43 o 2 2 1 48912.36 52457.71 2494.15 o 3 2 1 4428.24 4735.41 892.56 o 4 2 1 5891.71 5412.60 857.89 o 5 2 1 16944.13 16167.97 682.50 o 6 2 1 20380.46 22202.14 618.03 o 7 2 1 6812.50 7771.12 552.21 o 8 2 1 405.16 107.94 495.91 o 9 2 1 7363.64 7467.05 465.53 o 10 2 1 3348.12 3634.59 454.22 o 11 2 1 89.22 42.73 439.38 o 12 2 1 10000.17 9846.82 440.90 o 13 2 1 229.81 606.42 446.30 o 14 2 1 523.94 541.35 424.16 o 15 2 1 72.12 137.96 451.21 o 16 2 1 573.82 667.32 456.05 o 17 2 1 1343.45 1107.83 470.22 o 18 2 1 1.49 -125.48 428.61 o -19 3 1 28.49 35.37 453.42 o -18 3 1 253.12 139.41 436.99 o -17 3 1 1801.17 1961.64 466.93 o -16 3 1 2597.80 2468.65 389.23 o -15 3 1 190.58 113.79 359.50 o -14 3 1 1259.97 1328.54 348.19 o -13 3 1 241.88 600.23 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