#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:00 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180970 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205004.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_2205004_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Greve, Jan' 'Je\&s, Inke' _publ_section_title ; Poly[di-\m~4~-acetato-di-\m~2~-azido-copper(II)disodium(I)] at 150K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m314 _journal_page_last m316 _journal_volume 61 _journal_year 2005 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.404 _cell_angle_gamma 90.000 _cell_length_a 6.6691 _cell_length_b 7.8721 _cell_length_c 9.7547 _exptl_crystal_F_000 310.00 _reflns_d_resolution_high 0.7552 _cod_data_source_file bt6583Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p2n in P2/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 113.76 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 73.29 44.66 8.75 o 4 0 0 164.29 148.05 11.32 o 6 0 0 1523.45 1645.66 24.21 o 8 0 0 787.97 876.27 49.73 o 0 1 0 5364.59 4824.76 161.82 o 1 1 0 2084.58 1974.97 16.23 o 2 1 0 4608.75 4717.54 87.85 o 3 1 0 65.60 57.11 4.93 o 4 1 0 222.07 185.31 8.32 o 5 1 0 452.24 432.34 13.00 o 6 1 0 818.90 828.42 19.31 o 7 1 0 179.48 193.74 5.40 o 8 1 0 215.91 236.98 7.27 o 0 2 0 41.84 42.87 12.44 o 1 2 0 2116.34 1914.38 24.68 o 2 2 0 8.60 5.21 6.79 o 3 2 0 321.68 285.56 6.88 o 4 2 0 1984.40 2002.56 46.76 o 5 2 0 468.55 446.87 12.09 o 6 2 0 0.53 6.48 3.92 o 7 2 0 379.19 406.32 11.82 o 8 2 0 67.91 67.34 8.35 o 0 3 0 3048.03 2791.28 20.21 o 1 3 0 813.02 676.89 7.80 o 2 3 0 6.57 2.89 5.47 o 3 3 0 6.26 9.58 5.11 o 4 3 0 6.31 -2.15 4.72 o 5 3 0 951.71 976.26 21.32 o 6 3 0 230.02 229.97 7.34 o 7 3 0 29.91 44.47 7.10 o 8 3 0 221.99 183.89 17.00 o 0 4 0 4121.36 4085.65 98.89 o 1 4 0 325.73 337.11 10.39 o 2 4 0 532.07 484.56 9.98 o 3 4 0 26.67 11.88 5.23 o 4 4 0 347.31 328.54 8.75 o 5 4 0 12.66 11.25 6.29 o 6 4 0 665.06 723.06 22.71 o 7 4 0 29.21 20.02 4.11 o 8 4 0 138.74 119.94 21.84 o 0 5 0 2690.40 2746.99 35.93 o 1 5 0 1414.63 1396.77 6.75 o 2 5 0 546.39 532.19 9.99 o 3 5 0 436.93 458.28 6.53 o 4 5 0 231.73 265.54 5.00 o 5 5 0 49.95 43.32 3.93 o 6 5 0 277.51 298.51 6.18 o 7 5 0 235.80 213.59 14.90 o 0 6 0 448.41 462.30 7.45 o 1 6 0 1725.49 1783.03 18.21 o 2 6 0 1.02 -4.01 4.16 o 3 6 0 699.36 750.62 19.85 o 4 6 0 415.80 446.33 8.09 o 5 6 0 552.55 632.11 11.05 o 6 6 0 35.39 30.87 4.59 o 7 6 0 139.80 114.65 7.84 o 0 7 0 1548.48 1606.16 27.85 o 1 7 0 536.30 596.97 9.61 o 2 7 0 4.26 2.62 5.23 o 3 7 0 547.99 620.77 9.18 o 4 7 0 194.05 201.90 4.57 o 5 7 0 669.57 746.79 22.31 o 6 7 0 108.99 93.08 13.24 o 0 8 0 195.88 214.18 5.73 o 1 8 0 13.63 15.53 4.50 o 2 8 0 321.85 364.33 6.35 o 3 8 0 162.26 186.98 3.73 o 4 8 0 19.18 24.69 3.56 o 5 8 0 120.28 96.24 11.19 o 0 9 0 26.29 38.96 4.81 o 1 9 0 15.20 19.68 3.11 o 2 9 0 42.85 40.62 4.13 o 3 9 0 129.50 102.72 5.20 o 4 9 0 545.27 443.88 26.07 o 0 10 0 4.96 2.34 4.36 o 1 10 0 139.12 123.23 12.24 o 2 10 0 8.33 2.81 4.48 o -7 0 1 513.27 557.27 31.11 o -5 0 1 1066.58 1068.02 32.64 o -3 0 1 4703.72 4690.81 158.25 o -1 0 1 7452.94 7751.52 183.75 o 1 0 1 3363.45 3158.22 93.86 o 3 0 1 1950.05 1727.65 45.66 o 5 0 1 1077.86 1046.84 10.57 o 7 0 1 380.19 409.21 9.14 o -8 1 1 152.22 169.89 7.40 o -7 1 1 356.60 385.88 9.65 o -6 1 1 103.43 99.80 3.51 o -5 1 1 278.27 256.37 4.31 o -4 1 1 299.66 242.98 11.89 o -3 1 1 8349.33 8920.48 201.74 o -2 1 1 9657.72 10311.91 317.27 o -1 1 1 194.76 156.85 10.35 o 0 1 1 182.76 138.39 10.43 o 1 1 1 3391.74 3313.11 135.65 o 2 1 1 382.22 333.54 8.19 o 3 1 1 1542.89 1435.67 37.17 o 4 1 1 1050.11 996.39 25.71 o 5 1 1 216.93 207.73 4.00 o 6 1 1 1428.83 1535.21 35.34 o 7 1 1 271.37 300.78 5.84 o 8 1 1 2.05 3.55 3.92 o -8 2 1 317.50 320.55 18.24 o -7 2 1 55.19 62.67 4.57 o -6 2 1 111.22 119.18 7.37 o -5 2 1 212.17 196.13 6.69 o -4 2 1 2466.34 2406.01 60.20 o -3 2 1 106.04 158.97 6.88 o -2 2 1 4088.41 3855.37 75.73 o -1 2 1 493.80 398.53 10.23 o 0 2 1 351.80 336.23 10.00 o 1 2 1 38.37 30.76 9.29 o 2 2 1 2147.46 2034.66 25.11 o 3 2 1 167.39 176.01 16.58 o 4 2 1 2436.72 2304.50 71.39 o 5 2 1 25.76 17.74 4.51 o 6 2 1 950.15 995.86 25.01 o 7 2 1 0.08 -0.68 3.42 o 8 2 1 115.94 102.95 7.52 o -8 3 1 14.68 11.64 3.14 o -7 3 1 1.10 -3.70 3.70 o -6 3 1 192.09 208.77 7.40 o -5 3 1 74.74 90.47 4.50 o -4 3 1 303.36 281.27 6.36 o -3 3 1 1214.57 1098.55 13.11 o -2 3 1 717.15 614.24 7.88 o -1 3 1 398.85 314.85 6.53 o 0 3 1 131.84 189.77 6.10 o 1 3 1 38.40 44.03 5.94 o 2 3 1 2548.60 2664.07 27.10 o 3 3 1 891.46 871.91 8.24 o 4 3 1 695.08 659.07 11.76 o 5 3 1 683.30 663.68 19.85 o 6 3 1 448.84 462.53 12.87 o 7 3 1 148.28 151.82 6.67 o 8 3 1 58.75 52.61 3.91 o -8 4 1 84.09 66.33 13.95 o -7 4 1 123.84 132.40 7.37 o -6 4 1 101.89 101.68 5.52 o -5 4 1 334.10 337.65 7.34 o -4 4 1 16.59 11.00 4.20 o -3 4 1 2246.61 2296.02 42.05 o -2 4 1 213.16 208.34 5.01 o -1 4 1 869.82 748.59 12.09 o 0 4 1 70.84 84.73 8.27 o 1 4 1 832.63 744.90 12.72 o 2 4 1 209.19 200.93 5.86 o 3 4 1 1195.89 1182.23 28.00 o 4 4 1 126.06 140.29 7.38 o 5 4 1 918.04 989.48 15.71 o 6 4 1 25.16 15.51 3.59 o 7 4 1 265.01 268.38 10.91 o 8 4 1 255.80 163.41 29.69 o -7 5 1 385.05 367.64 19.66 o -6 5 1 0.91 2.70 4.58 o -5 5 1 127.28 134.89 3.54 o -4 5 1 1637.25 1781.20 17.17 o -3 5 1 1243.41 1280.39 27.41 o -2 5 1 1148.10 1173.86 14.38 o -1 5 1 243.04 229.53 5.62 o 0 5 1 112.52 100.84 5.01 o 1 5 1 2132.84 2150.34 15.55 o 2 5 1 26.24 23.91 4.74 o 3 5 1 721.83 743.39 24.07 o 4 5 1 1146.27 1253.64 24.87 o 5 5 1 3.54 4.48 4.07 o 6 5 1 30.89 36.32 3.88 o 7 5 1 497.24 428.63 29.19 o -7 6 1 161.46 100.45 15.89 o -6 6 1 81.67 94.64 8.71 o -5 6 1 106.31 110.09 6.13 o -4 6 1 474.48 548.29 15.73 o -3 6 1 11.38 5.56 6.87 o -2 6 1 3768.40 4056.17 33.40 o -1 6 1 124.04 117.68 4.72 o 0 6 1 478.02 482.71 5.88 o 1 6 1 571.07 601.43 5.76 o 2 6 1 347.36 369.13 7.99 o 3 6 1 26.90 21.60 4.18 o 4 6 1 410.63 483.06 14.53 o 5 6 1 14.25 13.09 3.91 o 6 6 1 723.20 721.16 33.01 o 7 6 1 19.05 23.61 4.03 o -6 7 1 175.69 157.00 8.99 o -5 7 1 73.45 84.97 6.06 o -4 7 1 445.03 493.47 9.14 o -3 7 1 4.66 10.14 5.38 o -2 7 1 461.95 487.23 8.67 o -1 7 1 356.08 373.95 5.24 o 0 7 1 996.80 1100.48 13.19 o 1 7 1 4.92 3.22 4.49 o 2 7 1 427.96 483.66 17.88 o 3 7 1 19.21 30.30 3.26 o 4 7 1 216.76 238.11 4.21 o 5 7 1 227.06 227.82 9.65 o 6 7 1 135.58 112.13 11.55 o -5 8 1 87.79 85.09 6.65 o -4 8 1 71.02 69.62 6.62 o -3 8 1 152.45 171.81 4.86 o -2 8 1 11.65 4.43 5.54 o -1 8 1 88.46 99.44 3.81 o 0 8 1 1.53 0.78 4.02 o 1 8 1 520.57 602.60 6.51 o 2 8 1 1250.53 1394.71 14.11 o 3 8 1 310.04 334.20 6.33 o 4 8 1 59.23 66.67 3.12 o 5 8 1 120.76 98.09 11.81 o -4 9 1 56.93 33.51 4.27 o -3 9 1 49.71 47.63 4.21 o -2 9 1 212.65 195.91 5.99 o -1 9 1 90.46 117.68 6.83 o 0 9 1 0.89 4.38 4.76 o 1 9 1 327.87 374.60 6.22 o 2 9 1 2.63 5.82 5.97 o 3 9 1 284.63 277.00 19.00 o 4 9 1 132.61 74.43 13.72 o -2 10 1 83.75 47.84 7.08 o -1 10 1 2.16 -3.19 3.35 o 0 10 1 216.12 159.64 9.59 o 1 10 1 110.08 99.55 8.05 o 2 10 1 175.10 114.23 12.47 o -8 0 2 12.08 25.90 4.60 o -6 0 2 2404.88 2582.92 55.64 o -4 0 2 2638.92 2450.11 79.85 o -2 0 2 784.21 635.60 11.21 o 2 0 2 185.20 89.40 9.51 o 4 0 2 3708.04 3947.15 164.76 o 6 0 2 142.87 153.11 14.54 o 8 0 2 116.11 91.35 6.82 o -8 1 2 40.11 46.71 2.86 o -7 1 2 327.59 350.81 11.52 o -6 1 2 1434.59 1470.68 32.11 o -5 1 2 386.23 364.59 10.00 o -4 1 2 1149.65 1078.32 21.44 o -3 1 2 38.81 15.70 5.31 o -2 1 2 285.36 234.34 5.75 o -1 1 2 4549.37 4636.16 364.58 o 0 1 2 215.69 168.07 10.71 o 1 1 2 1363.55 1191.00 19.64 o 2 1 2 3588.05 3377.35 61.76 o 3 1 2 877.57 703.60 17.26 o 4 1 2 131.67 121.46 4.99 o 5 1 2 489.16 462.36 12.97 o 6 1 2 13.71 16.88 4.31 o 7 1 2 109.38 126.20 5.53 o 8 1 2 85.82 78.74 7.97 o -8 2 2 66.66 52.56 4.64 o -7 2 2 191.45 217.84 7.27 o -6 2 2 116.83 124.07 4.31 o -5 2 2 1801.90 1771.82 64.89 o -4 2 2 38.25 38.03 4.46 o -3 2 2 222.98 168.99 7.22 o -2 2 2 49.75 56.85 5.93 o -1 2 2 1628.42 1551.66 17.98 o 0 2 2 1433.76 1328.42 16.53 o 1 2 2 2759.18 2534.98 26.21 o 2 2 2 531.39 500.15 12.00 o 3 2 2 4746.23 4927.53 93.02 o 4 2 2 0.31 -0.74 4.36 o 5 2 2 445.34 414.46 8.51 o 6 2 2 62.63 65.69 4.88 o 7 2 2 295.61 332.04 4.59 o 8 2 2 3.19 3.73 3.11 o -8 3 2 0.78 2.38 3.10 o -7 3 2 177.64 195.77 5.12 o -6 3 2 674.93 697.07 18.34 o -5 3 2 542.68 559.63 19.13 o -4 3 2 798.35 807.53 11.20 o -3 3 2 148.60 119.69 5.67 o -2 3 2 423.92 423.49 14.32 o -1 3 2 2365.31 2211.47 26.53 o 0 3 2 1284.65 1208.65 9.91 o 1 3 2 790.46 685.87 6.98 o 2 3 2 3818.55 3931.14 41.96 o 3 3 2 1947.76 1977.34 26.25 o 4 3 2 630.77 648.30 14.49 o 5 3 2 1233.87 1242.60 43.60 o 6 3 2 23.30 25.78 4.30 o 7 3 2 19.74 25.26 3.88 o 8 3 2 243.88 189.93 14.59 o -8 4 2 6.48 4.93 2.79 o -7 4 2 35.05 30.01 3.37 o -6 4 2 1643.32 1771.50 54.94 o -5 4 2 55.55 52.97 3.76 o -4 4 2 532.62 532.38 13.47 o -3 4 2 2.02 -5.81 5.81 o -2 4 2 67.64 54.61 5.52 o -1 4 2 1471.70 1453.64 12.79 o 0 4 2 1710.14 1623.18 21.17 o 1 4 2 34.70 24.72 5.18 o 2 4 2 3462.70 3614.92 39.01 o 3 4 2 34.82 39.65 4.77 o 4 4 2 1111.13 1128.63 22.88 o 5 4 2 178.91 182.11 8.01 o 6 4 2 3.27 1.70 3.89 o 7 4 2 283.90 253.71 15.25 o -7 5 2 86.02 76.02 7.91 o -6 5 2 164.85 175.85 5.72 o -5 5 2 824.73 889.38 25.41 o -4 5 2 671.73 687.28 11.62 o -3 5 2 164.26 180.73 4.78 o -2 5 2 1199.11 1204.60 12.21 o -1 5 2 2.17 0.66 4.41 o 0 5 2 506.19 494.31 5.97 o 1 5 2 387.90 364.87 5.12 o 2 5 2 312.63 286.86 7.53 o 3 5 2 618.00 632.50 12.10 o 4 5 2 705.31 746.73 12.24 o 5 5 2 59.17 58.37 5.24 o 6 5 2 201.93 207.48 6.72 o 7 5 2 9.60 12.18 3.05 o -7 6 2 422.28 347.85 34.56 o -6 6 2 23.96 22.80 3.77 o -5 6 2 211.89 231.17 5.78 o -4 6 2 34.94 38.65 5.23 o -3 6 2 604.10 643.73 12.15 o -2 6 2 846.64 891.28 7.29 o -1 6 2 1035.34 1044.93 17.83 o 0 6 2 241.04 252.75 5.29 o 1 6 2 658.35 691.75 10.56 o 2 6 2 857.82 891.25 13.08 o 3 6 2 66.32 81.36 7.12 o 4 6 2 334.25 365.22 11.79 o 5 6 2 339.95 354.72 3.85 o 6 6 2 23.14 25.08 3.03 o -6 7 2 42.56 29.67 2.97 o -5 7 2 175.59 182.03 7.17 o -4 7 2 269.12 306.79 10.87 o -3 7 2 141.36 173.97 3.98 o -2 7 2 5.76 5.33 3.95 o -1 7 2 1830.50 2007.95 22.89 o 0 7 2 32.67 48.60 4.78 o 1 7 2 22.55 20.79 4.00 o 2 7 2 380.30 426.91 4.92 o 3 7 2 196.25 204.16 5.26 o 4 7 2 409.46 431.18 8.90 o 5 7 2 248.48 244.36 19.97 o 6 7 2 5.61 8.31 5.47 o -5 8 2 29.12 26.21 4.40 o -4 8 2 276.12 287.48 11.29 o -3 8 2 105.92 110.08 3.61 o -2 8 2 230.32 274.42 9.17 o -1 8 2 41.69 65.09 5.67 o 0 8 2 204.99 221.74 5.73 o 1 8 2 9.47 16.65 4.98 o 2 8 2 927.14 1038.24 6.56 o 3 8 2 17.70 17.23 6.74 o 4 8 2 292.61 276.74 7.33 o 5 8 2 54.52 49.95 6.06 o -4 9 2 51.84 40.42 3.38 o -3 9 2 97.25 86.40 6.19 o -2 9 2 164.00 172.18 8.33 o -1 9 2 6.47 0.17 3.64 o 0 9 2 658.43 737.36 12.88 o 1 9 2 223.68 242.26 4.06 o 2 9 2 180.31 173.66 14.84 o 3 9 2 20.26 7.35 3.19 o 4 9 2 286.38 228.13 40.03 o -2 10 2 270.84 168.35 13.07 o -1 10 2 230.99 182.11 16.35 o 0 10 2 76.57 62.37 7.51 o 1 10 2 77.86 46.44 6.29 o -7 0 3 200.43 215.13 7.47 o -5 0 3 86.16 84.86 6.52 o -3 0 3 1086.27 994.83 32.00 o -1 0 3 6207.17 5981.26 131.18 o 1 0 3 271.59 266.75 28.90 o 3 0 3 71.96 53.99 9.12 o 5 0 3 706.87 783.76 16.77 o 7 0 3 568.01 604.32 31.92 o -8 1 3 278.78 277.78 16.62 o -7 1 3 131.85 145.83 5.06 o -6 1 3 217.94 219.87 4.51 o -5 1 3 101.54 88.42 3.99 o -4 1 3 97.05 86.08 4.88 o -3 1 3 1069.26 931.26 22.38 o -2 1 3 1697.03 1491.36 27.32 o -1 1 3 558.09 579.65 14.31 o 0 1 3 3148.65 2807.07 114.02 o 1 1 3 5122.74 5072.16 150.77 o 2 1 3 587.27 518.56 12.04 o 3 1 3 397.73 406.35 7.70 o 4 1 3 163.24 143.35 5.35 o 5 1 3 322.34 317.80 6.39 o 6 1 3 734.15 759.83 18.81 o 7 1 3 202.44 215.52 7.29 o 8 1 3 156.24 140.72 7.64 o -8 2 3 773.67 753.58 33.76 o -7 2 3 4.22 -0.29 3.48 o -6 2 3 167.91 185.98 3.44 o -5 2 3 209.66 196.56 6.54 o -4 2 3 679.84 622.61 15.98 o -3 2 3 425.41 431.67 10.25 o -2 2 3 1097.41 1017.98 17.17 o -1 2 3 381.48 369.92 8.00 o 0 2 3 12940.80 14010.55 178.08 o 1 2 3 31.58 24.41 6.41 o 2 2 3 1935.11 1964.81 31.10 o 3 2 3 104.18 92.45 6.25 o 4 2 3 5.58 6.70 5.07 o 5 2 3 244.18 243.64 5.03 o 6 2 3 2120.60 2325.96 58.59 o 7 2 3 12.66 17.86 4.60 o 8 2 3 359.06 323.63 19.80 o -8 3 3 317.26 279.59 20.52 o -7 3 3 173.91 173.02 5.05 o -6 3 3 222.18 240.68 10.45 o -5 3 3 131.73 128.26 5.70 o -4 3 3 186.29 176.14 6.49 o -3 3 3 78.08 75.09 4.97 o -2 3 3 1902.00 1825.77 29.77 o -1 3 3 2570.42 2606.23 31.41 o 0 3 3 5046.18 5458.79 80.72 o 1 3 3 1958.52 1881.18 9.64 o 2 3 3 1695.91 1565.95 20.69 o 3 3 3 280.83 276.65 7.09 o 4 3 3 272.44 286.52 11.57 o 5 3 3 131.56 141.44 5.92 o 6 3 3 805.92 856.89 20.83 o 7 3 3 349.33 371.27 13.14 o 8 3 3 195.42 134.78 4.64 o -8 4 3 20.77 7.43 4.99 o -7 4 3 346.27 380.48 17.71 o -6 4 3 7.14 7.88 4.15 o -5 4 3 424.77 437.12 14.03 o -4 4 3 1559.09 1684.42 23.90 o -3 4 3 748.17 728.38 13.15 o -2 4 3 19.02 13.93 4.84 o -1 4 3 1123.93 1064.95 17.50 o 0 4 3 9.24 17.59 5.60 o 1 4 3 3141.03 3230.86 17.20 o 2 4 3 1080.89 1077.34 31.11 o 3 4 3 413.40 436.77 12.36 o 4 4 3 276.77 277.92 5.30 o 5 4 3 408.95 449.00 14.74 o 6 4 3 64.45 72.74 2.95 o 7 4 3 288.00 283.91 6.04 o -7 5 3 2.39 -0.97 3.92 o -6 5 3 55.47 65.68 8.43 o -5 5 3 357.27 402.75 4.90 o -4 5 3 98.39 103.90 3.91 o -3 5 3 1463.25 1508.47 12.61 o -2 5 3 83.60 78.44 4.97 o -1 5 3 80.04 71.84 4.79 o 0 5 3 1593.52 1615.53 8.74 o 1 5 3 876.87 915.48 15.84 o 2 5 3 34.52 41.37 6.09 o 3 5 3 207.43 212.38 5.16 o 4 5 3 172.48 173.84 5.07 o 5 5 3 582.94 621.79 16.37 o 6 5 3 240.49 252.26 7.54 o 7 5 3 178.49 135.44 9.09 o -7 6 3 0.45 3.93 6.66 o -6 6 3 240.19 246.27 12.26 o -5 6 3 55.60 52.48 3.31 o -4 6 3 164.17 178.06 7.14 o -3 6 3 127.29 146.34 4.87 o -2 6 3 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