#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200800.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_2200800_Fobs loop_ _publ_author_name 'Niemeyer, Mark' _publ_section_title ; A heteroleptic tetranuclear copper amide/aryl complex: 1,4:2,3-bis(\m-2,4,6-trimethylphenyl-C,C)-1,2:3,4-bis[\m-bis(trimethylsilyl)amido-N,N]tetracopper(I) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m491 _journal_page_last m493 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.980 _cell_angle_beta 94.560 _cell_angle_gamma 107.280 _cell_length_a 9.1710 _cell_length_b 11.3530 _cell_length_c 20.3140 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file ya6061Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.44 _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' 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 1 0 0 862.21 864.05 8.39 o 2 0 0 4195.97 4142.54 25.34 o 3 0 0 2253.06 2163.81 22.94 o 4 0 0 9660.33 9346.87 53.41 o 5 0 0 18483.65 17302.05 66.94 o 6 0 0 372.11 366.54 15.92 o 7 0 0 1656.11 1633.60 35.61 o 8 0 0 314.82 266.39 18.15 o 9 0 0 4445.44 4414.41 65.06 o 10 0 0 725.86 732.74 26.71 o 11 0 0 61.63 75.67 17.63 o -11 1 0 541.66 471.66 26.36 o -10 1 0 948.88 933.39 31.84 o -9 1 0 138.50 117.44 15.24 o -8 1 0 817.53 841.96 25.00 o -7 1 0 500.57 518.40 19.17 o -6 1 0 10235.54 10197.05 69.68 o -5 1 0 4790.95 4781.46 43.31 o -4 1 0 7823.19 8184.08 48.62 o -3 1 0 134.10 165.89 7.53 o -2 1 0 925.76 953.07 13.35 o 0 1 0 71.35 104.29 2.54 o 1 1 0 23160.70 23552.42 49.82 o 2 1 0 2314.21 2329.53 21.23 o 3 1 0 12795.27 10686.86 51.87 o 4 1 0 17134.69 13249.90 66.25 o 5 1 0 3126.98 2716.44 36.12 o 6 1 0 128.82 118.64 11.13 o 7 1 0 232.52 209.89 15.75 o 8 1 0 6045.87 5606.82 67.97 o 9 1 0 312.41 320.49 21.40 o 10 1 0 627.57 619.92 26.02 o -11 2 0 27.45 9.42 16.78 o -10 2 0 409.36 410.37 22.43 o -9 2 0 0.99 10.10 12.16 o -8 2 0 1668.81 1673.14 38.18 o -7 2 0 2425.72 2490.97 39.72 o -6 2 0 0.33 -3.77 8.05 o -5 2 0 6743.30 7394.33 52.39 o -4 2 0 436.01 466.18 14.38 o -3 2 0 17931.99 19453.19 64.20 o -2 2 0 2465.44 2640.94 21.40 o -1 2 0 126.41 131.14 7.02 o 0 2 0 10893.29 13174.55 832.21 o 1 2 0 300.48 355.41 10.44 o 2 2 0 7668.66 7741.01 41.43 o 3 2 0 4868.26 5003.00 39.20 o 4 2 0 3526.05 3438.22 37.32 o 5 2 0 567.48 596.46 17.63 o 6 2 0 191.12 158.19 12.67 o 7 2 0 5344.21 5247.30 61.97 o 8 2 0 117.26 95.70 15.58 o 9 2 0 1114.74 970.88 32.01 o 10 2 0 94.08 97.58 17.29 o -11 3 0 601.56 580.37 26.54 o -10 3 0 9.30 55.64 13.87 o -9 3 0 1356.04 1415.66 39.20 o -8 3 0 2118.93 2171.17 42.12 o -7 3 0 673.58 663.92 20.20 o -6 3 0 1176.64 1158.00 26.19 o -5 3 0 175.56 191.57 9.93 o -4 3 0 17620.39 18029.48 73.45 o -3 3 0 8443.91 9593.57 47.94 o -2 3 0 5586.12 6385.27 35.44 o -1 3 0 694.49 750.54 13.35 o 0 3 0 2978.80 3532.74 18.34 o 1 3 0 15030.46 16200.55 59.06 o 2 3 0 644.23 657.07 16.44 o 3 3 0 931.76 896.92 21.23 o 4 3 0 517.46 508.29 16.44 o 5 3 0 22.58 19.00 10.79 o 6 3 0 6844.85 6924.38 67.62 o 7 3 0 77.86 66.60 14.72 o 8 3 0 282.08 264.85 18.15 o 9 3 0 67.37 59.06 15.92 o 10 3 0 187.28 209.21 19.00 o -11 4 0 83.05 78.41 16.61 o -10 4 0 678.23 782.73 29.10 o -9 4 0 1976.27 1991.92 45.20 o -8 4 0 674.78 728.29 24.31 o -7 4 0 708.32 710.31 21.06 o -6 4 0 121.99 129.94 10.10 o -5 4 0 10671.02 10819.03 65.57 o -4 4 0 4599.92 4923.05 41.09 o -3 4 0 11201.43 11926.35 57.18 o -2 4 0 78.96 83.55 6.51 o -1 4 0 1058.66 1122.22 17.63 o 0 4 0 23970.88 24778.81 407.63 o 1 4 0 45.20 53.07 7.02 o 2 4 0 3944.40 4163.26 38.52 o 3 4 0 965.74 1027.38 24.14 o 4 4 0 4346.10 4615.74 49.13 o 5 4 0 9648.23 10027.39 77.04 o 6 4 0 4.02 22.94 12.84 o 7 4 0 31.84 4.79 13.52 o 8 4 0 12.26 36.29 15.92 o 9 4 0 1124.54 1222.37 38.86 o -11 5 0 173.46 148.43 19.69 o -10 5 0 106.01 94.16 15.24 o -9 5 0 1901.97 2018.28 45.54 o -8 5 0 1020.55 1106.98 33.04 o -7 5 0 107.73 103.06 11.81 o -6 5 0 8438.75 8535.38 65.91 o -5 5 0 610.26 637.38 21.74 o -4 5 0 11705.62 12040.03 66.60 o -3 5 0 253.15 202.36 9.24 o -2 5 0 8152.55 9080.83 52.22 o -1 5 0 15932.86 15709.72 55.47 o 0 5 0 549.33 541.43 11.91 o 1 5 0 6565.68 6868.06 49.65 o 2 5 0 168.35 207.50 11.30 o 3 5 0 9311.28 9722.83 68.82 o 4 5 0 7286.21 7316.77 65.06 o 5 5 0 1096.49 1248.57 34.92 o 6 5 0 431.03 565.99 21.40 o 7 5 0 167.75 218.79 18.32 o 8 5 0 2867.89 3182.28 64.03 o 9 5 0 316.12 356.44 24.48 o -11 6 0 46.98 37.49 16.61 o -10 6 0 1108.13 1113.15 33.21 o -9 6 0 166.87 154.59 16.09 o -8 6 0 5.40 3.08 11.47 o -7 6 0 3545.53 3670.88 50.16 o -6 6 0 1198.19 1286.23 30.82 o -5 6 0 9405.23 9293.29 66.43 o -4 6 0 23.35 33.04 8.22 o -3 6 0 3348.52 3384.12 37.15 o -2 6 0 6393.55 6419.34 48.96 o -1 6 0 2703.32 2863.33 33.73 o 0 6 0 4657.03 4821.32 69.76 o 1 6 0 1601.69 1549.88 28.42 o 2 6 0 10168.14 10387.60 70.88 o 3 6 0 1512.83 1593.36 34.75 o 4 6 0 6239.08 6464.71 66.08 o 5 6 0 486.93 572.49 24.31 o 6 6 0 44.80 47.94 14.55 o 7 6 0 1739.10 2094.47 52.90 o 8 6 0 8.76 -19.17 19.17 o -11 7 0 411.37 438.96 22.77 o -10 7 0 24.09 9.24 15.24 o -9 7 0 41.10 64.20 13.87 o -8 7 0 1722.97 1728.10 41.60 o -7 7 0 865.19 891.96 25.17 o -6 7 0 3944.34 4060.02 51.19 o -5 7 0 143.59 139.53 11.47 o -4 7 0 1633.23 1517.69 30.13 o -3 7 0 2094.59 2152.16 33.38 o -2 7 0 5315.93 5394.19 49.65 o -1 7 0 2681.15 2843.47 37.15 o 0 7 0 17.60 32.27 6.29 o 1 7 0 6474.10 6863.09 60.26 o 2 7 0 8.03 26.88 11.98 o 3 7 0 6561.93 6641.39 66.94 o 4 7 0 205.14 252.52 15.75 o 5 7 0 85.84 101.18 15.75 o 6 7 0 739.01 779.82 31.33 o 7 7 0 238.13 303.88 22.43 o -11 8 0 140.34 97.58 20.03 o -10 8 0 68.91 38.18 15.92 o -9 8 0 475.20 588.42 23.45 o -8 8 0 142.78 130.97 15.92 o -7 8 0 2488.57 2502.78 46.74 o -6 8 0 1499.86 1482.26 35.95 o -5 8 0 3084.32 3193.58 45.71 o -4 8 0 1133.12 1296.33 30.64 o -3 8 0 6223.21 6440.91 58.72 o -2 8 0 3334.08 3457.91 44.17 o -1 8 0 783.29 767.15 20.37 o 0 8 0 3765.49 3852.70 70.62 o 1 8 0 1.01 11.30 12.84 o 2 8 0 3518.65 3504.82 51.19 o 3 8 0 0.53 21.06 12.50 o 4 8 0 414.37 432.62 21.57 o 5 8 0 862.99 903.08 32.01 o 6 8 0 773.82 855.49 34.07 o 7 8 0 353.98 383.83 24.31 o -10 9 0 3.56 18.15 16.09 o -9 9 0 767.84 790.60 30.47 o -8 9 0 1198.83 1262.95 32.53 o -7 9 0 522.00 486.72 20.20 o -6 9 0 235.13 273.41 17.29 o -5 9 0 75.11 70.02 12.50 o -4 9 0 5821.23 5708.52 61.12 o -3 9 0 2582.59 2635.12 42.63 o -2 9 0 16.57 10.96 10.79 o -1 9 0 1305.24 1303.52 33.04 o 0 9 0 240.25 252.92 24.82 o 1 9 0 3914.54 3793.12 54.44 o 2 9 0 11.50 6.85 13.18 o 3 9 0 39.81 83.20 14.89 o 4 9 0 818.03 787.01 30.82 o 5 9 0 1072.07 1250.79 37.66 o 6 9 0 208.44 212.46 22.43 o -10 10 0 1055.55 1087.81 36.81 o -9 10 0 253.05 233.52 19.52 o -8 10 0 247.22 224.44 18.32 o -7 10 0 15.32 49.48 14.04 o -6 10 0 586.18 577.29 25.17 o -5 10 0 2495.54 2738.53 48.11 o -4 10 0 332.88 362.26 17.80 o -3 10 0 41.09 33.90 11.81 o -2 10 0 96.80 115.05 14.04 o -1 10 0 1290.50 1277.67 36.29 o 0 10 0 2058.25 2018.01 46.05 o 1 10 0 44.18 42.12 15.75 o 2 10 0 10.19 12.67 14.55 o 3 10 0 74.07 68.31 18.15 o 4 10 0 1559.53 1685.98 50.68 o 5 10 0 657.75 744.72 30.13 o -9 11 0 5.84 9.93 16.78 o -8 11 0 2.74 20.03 15.58 o -7 11 0 1619.61 1586.52 45.37 o -6 11 0 350.26 347.37 20.54 o -5 11 0 3.61 -13.01 13.01 o -4 11 0 19.15 16.61 13.18 o -3 11 0 151.55 153.40 15.92 o -2 11 0 1117.35 1153.04 29.79 o -1 11 0 177.28 187.12 16.09 o 0 11 0 0.18 5.18 15.84 o 1 11 0 123.11 179.08 17.98 o 2 11 0 98.99 136.28 19.17 o 3 11 0 656.78 611.36 28.59 o 4 11 0 332.32 346.85 27.05 o -9 12 0 32.65 19.86 17.80 o -8 12 0 303.24 286.42 21.57 o -7 12 0 185.42 171.89 19.00 o -6 12 0 106.05 112.31 15.92 o -5 12 0 79.87 86.29 14.89 o -4 12 0 0.37 0.86 14.72 o -3 12 0 697.26 738.56 28.76 o -2 12 0 26.08 28.93 14.38 o -1 12 0 27.75 29.62 14.38 o 0 12 0 799.05 739.04 19.90 o 1 12 0 56.86 81.32 19.86 o 2 12 0 489.08 497.85 28.08 o -7 13 0 0.02 20.20 17.29 o -6 13 0 17.79 33.38 16.26 o -5 13 0 8.51 12.16 15.58 o -4 13 0 680.62 650.05 26.36 o -3 13 0 1.23 14.21 15.41 o -2 13 0 4.58 24.82 15.58 o -1 13 0 452.36 405.40 24.14 o 0 13 0 28.51 35.75 12.48 o -5 14 0 610.89 595.09 27.73 o -4 14 0 629.04 625.57 28.42 o -3 14 0 2.18 -16.78 17.46 o -2 14 0 0.23 11.98 17.46 o 2 -14 1 173.28 153.40 20.89 o 3 -14 1 178.69 181.99 21.06 o 4 -14 1 1.96 -7.70 17.98 o 5 -14 1 79.73 71.90 18.66 o -1 -13 1 12.15 -19.00 19.00 o 0 -13 1 385.57 392.48 23.28 o 1 -13 1 43.80 42.80 16.26 o 2 -13 1 4.07 10.27 15.75 o 3 -13 1 5.70 23.80 15.58 o 4 -13 1 6.18 4.45 15.75 o 5 -13 1 1.11 19.86 15.92 o 6 -13 1 11.93 6.85 16.09 o 7 -13 1 24.21 50.68 16.95 o -2 -12 1 12.14 10.61 17.80 o -1 -12 1 368.72 365.34 24.65 o 0 -12 1 2.42 27.59 11.81 o 1 -12 1 10.82 23.11 13.87 o 2 -12 1 15.10 14.21 14.38 o 3 -12 1 5.77 -1.88 13.70 o 4 -12 1 1.90 17.29 14.04 o 5 -12 1 1.90 9.76 14.38 o 6 -12 1 44.42 0.34 15.41 o 7 -12 1 0.22 10.44 15.58 o 8 -12 1 15.61 25.34 17.12 o 9 -12 1 1.62 32.53 17.80 o -4 -11 1 230.91 211.60 22.77 o -3 -11 1 71.61 52.90 19.69 o -2 -11 1 15.76 -8.56 16.26 o -1 -11 1 226.19 215.88 18.66 o 0 -11 1 70.61 82.67 10.45 o 1 -11 1 46.56 46.40 12.84 o 2 -11 1 181.84 152.03 15.75 o 3 -11 1 100.47 76.87 14.89 o 4 -11 1 247.10 247.21 16.44 o 5 -11 1 322.60 334.35 19.52 o 6 -11 1 651.94 605.37 23.11 o 7 -11 1 29.61 35.78 14.89 o 8 -11 1 283.44 279.91 19.86 o 9 -11 1 98.44 137.13 17.80 o -5 -10 1 232.92 212.29 22.43 o -4 -10 1 145.49 149.63 20.03 o -3 -10 1 34.97 17.29 15.58 o -2 -10 1 457.84 477.82 22.26 o -1 -10 1 1466.71 1523.51 41.43 o 0 -10 1 105.99 114.26 20.29 o 1 -10 1 112.60 121.38 13.52 o 2 -10 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