#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212754.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_2212754_Fobs loop_ _publ_author_name 'Diao, Yun-Peng' _publ_section_title ; catena-Poly[[(N,N-dimethylethane-1,2-diamine)copper(II)]-di-\m~1,1~-azido-[(N,N-dimethylethane-1,2-diamine)copper(II)]-di-\m~1,3~-azido] ; _journal_coeditor_code AT2235 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1081 _journal_page_last m1083 _journal_volume 63 _journal_year 2007 _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 111.331 _cell_angle_gamma 90.000 _cell_length_a 10.5870 _cell_length_b 7.2700 _cell_length_c 12.9230 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file at2235Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.73 _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 2 0 0 704.53 742.44 46.82 o 4 0 0 556.43 552.98 44.89 o 6 0 0 6529.38 5789.01 423.77 o 8 0 0 779.67 819.53 97.62 o 10 0 0 193.37 234.24 67.79 o 12 0 0 96.24 115.66 75.51 o 1 1 0 1410.49 1292.99 59.70 o 2 1 0 2748.84 2470.63 103.34 o 3 1 0 2924.54 3143.12 144.86 o 4 1 0 586.98 577.24 36.50 o 5 1 0 11.35 16.47 14.98 o 6 1 0 632.57 730.49 48.78 o 7 1 0 114.93 135.93 36.99 o 8 1 0 930.41 915.94 73.19 o 9 1 0 18.51 43.31 41.24 o 10 1 0 25.08 17.03 38.29 o 11 1 0 78.00 82.77 45.65 o 12 1 0 81.92 150.96 60.98 o 0 2 0 436.55 411.00 30.94 o 1 2 0 4055.19 3795.99 157.31 o 2 2 0 511.10 583.41 30.16 o 3 2 0 4711.86 4425.45 202.48 o 4 2 0 976.31 1013.77 50.39 o 5 2 0 502.39 578.21 40.63 o 6 2 0 849.99 870.96 56.09 o 7 2 0 1402.40 1441.29 94.65 o 8 2 0 1.48 -38.51 27.59 o 9 2 0 428.46 483.21 55.82 o 10 2 0 112.81 68.04 48.62 o 11 2 0 12.61 -17.33 56.83 o 12 2 0 11.83 77.62 68.06 o 1 3 0 6344.37 5790.77 239.35 o 2 3 0 24.52 22.56 11.41 o 3 3 0 264.24 261.61 21.37 o 4 3 0 89.51 124.95 19.46 o 5 3 0 2458.65 2351.02 115.89 o 6 3 0 12.40 -4.30 20.17 o 7 3 0 242.81 245.62 33.83 o 8 3 0 58.30 39.55 34.31 o 9 3 0 438.05 448.84 56.79 o 10 3 0 4.88 -56.17 55.33 o 11 3 0 251.22 299.26 90.54 o 12 3 0 15.76 78.83 101.08 o 0 4 0 311.36 296.74 33.31 o 1 4 0 1691.02 1562.54 71.01 o 2 4 0 1650.29 1802.40 88.39 o 3 4 0 4143.80 3980.48 169.57 o 4 4 0 63.08 97.31 19.76 o 5 4 0 136.28 144.24 24.21 o 6 4 0 15.54 31.60 21.93 o 7 4 0 241.38 268.09 55.48 o 8 4 0 15.75 35.36 57.71 o 9 4 0 135.22 42.95 45.31 o 10 4 0 61.20 90.75 56.95 o 11 4 0 16.74 70.81 88.12 o 1 5 0 63.21 79.65 19.48 o 2 5 0 2790.00 2591.58 125.54 o 3 5 0 733.09 807.35 48.32 o 4 5 0 968.52 1039.57 58.52 o 5 5 0 921.34 889.78 66.03 o 6 5 0 108.58 124.60 43.53 o 7 5 0 37.12 51.62 31.57 o 8 5 0 386.99 420.59 54.56 o 9 5 0 105.73 93.43 64.11 o 10 5 0 2.23 -16.50 66.61 o 0 6 0 622.88 744.20 155.46 o 1 6 0 286.53 340.27 76.90 o 2 6 0 98.62 108.61 26.57 o 3 6 0 447.01 460.66 42.99 o 4 6 0 555.27 454.86 84.74 o 5 6 0 20.81 61.96 45.47 o 6 6 0 561.02 626.08 73.93 o 7 6 0 149.33 147.46 66.67 o 8 6 0 10.12 71.67 58.20 o 9 6 0 5.31 4.64 121.36 o 1 7 0 95.51 106.83 32.53 o 2 7 0 328.06 418.04 57.15 o 3 7 0 15.22 4.42 36.35 o 4 7 0 185.02 114.81 48.73 o 5 7 0 86.09 63.81 75.54 o 6 7 0 33.68 38.02 57.27 o 7 7 0 17.49 155.83 159.48 o 8 7 0 185.94 254.91 115.16 o 0 8 0 509.57 785.86 154.26 o 1 8 0 219.79 434.21 114.59 o 2 8 0 46.52 168.28 63.66 o 3 8 0 174.64 57.93 77.91 o 4 8 0 164.80 63.49 90.86 o 6 8 0 172.88 311.95 129.02 o 1 9 0 126.13 223.49 103.97 o 2 9 0 46.19 244.56 84.74 o 3 9 0 29.06 346.85 104.07 o -13 0 1 0.95 -83.34 116.80 o -11 0 1 429.06 430.96 89.50 o -9 0 1 217.00 267.19 65.93 o -7 0 1 1372.52 1484.23 264.52 o -5 0 1 5294.77 4414.89 323.37 o -3 0 1 4739.17 5317.73 309.79 o -1 0 1 22720.20 26600.97 1524.25 o 1 0 1 12209.15 12852.97 909.76 o 3 0 1 2210.55 2065.38 124.97 o 5 0 1 3533.54 3107.03 188.19 o 7 0 1 598.87 585.99 76.43 o 9 0 1 232.29 213.46 106.25 o 11 0 1 264.50 114.85 149.30 o -13 1 1 112.77 121.36 127.97 o -12 1 1 7.93 44.76 47.61 o -11 1 1 10.22 108.13 46.67 o -10 1 1 23.40 37.54 38.55 o -9 1 1 177.71 244.38 42.43 o -8 1 1 28.16 113.79 32.73 o -7 1 1 4834.07 4387.78 232.70 o -6 1 1 196.44 230.87 27.85 o -5 1 1 85.67 166.54 21.69 o -4 1 1 201.28 252.82 22.60 o -3 1 1 782.65 732.23 39.61 o -2 1 1 125.64 180.81 12.80 o -1 1 1 9180.42 9761.53 486.34 o 0 1 1 4024.43 3809.56 156.19 o 1 1 1 14824.87 14767.50 599.81 o 2 1 1 3872.98 3956.02 163.80 o 3 1 1 4126.83 3687.28 154.09 o 4 1 1 10.24 29.37 15.30 o 5 1 1 188.59 194.01 19.89 o 6 1 1 484.68 540.99 47.72 o 7 1 1 1713.11 1721.89 104.55 o 8 1 1 6.92 15.59 41.11 o 9 1 1 87.77 119.49 41.60 o 10 1 1 67.03 24.51 41.07 o 11 1 1 28.52 8.23 48.74 o 12 1 1 3.90 121.31 97.02 o -12 2 1 61.86 57.07 57.01 o -11 2 1 72.86 100.02 47.78 o -10 2 1 176.27 153.62 43.94 o -9 2 1 31.97 77.62 34.79 o -8 2 1 1415.65 1274.60 89.70 o -7 2 1 4.47 28.65 22.14 o -6 2 1 315.19 375.57 39.50 o -5 2 1 817.99 923.42 55.20 o -4 2 1 415.73 460.91 40.03 o -3 2 1 13.43 29.17 10.63 o -2 2 1 22.34 19.23 10.97 o -1 2 1 10.05 2.33 6.71 o 0 2 1 2938.80 3214.96 133.77 o 1 2 1 2808.82 2788.70 116.87 o 2 2 1 9246.90 8686.43 355.83 o 3 2 1 695.44 822.31 41.90 o 4 2 1 3806.44 3565.53 151.35 o 5 2 1 884.69 837.95 53.26 o 6 2 1 234.27 213.71 28.95 o 7 2 1 499.66 537.19 46.12 o 8 2 1 969.70 909.60 75.17 o 9 2 1 97.11 95.72 38.36 o 10 2 1 60.28 139.62 54.44 o 11 2 1 29.46 60.93 61.42 o 12 2 1 76.13 88.93 81.25 o -12 3 1 105.78 101.66 66.85 o -11 3 1 6.65 51.30 49.15 o -10 3 1 627.72 684.30 71.47 o -9 3 1 7.18 -12.31 35.28 o -8 3 1 16.11 16.79 30.02 o -7 3 1 1.44 -2.34 22.47 o -6 3 1 2163.27 2154.04 108.05 o -5 3 1 447.30 505.65 39.94 o -4 3 1 1863.36 1832.26 82.70 o -3 3 1 1364.71 1320.46 60.72 o -2 3 1 792.55 824.42 41.43 o -1 3 1 1655.53 1847.79 80.25 o 0 3 1 6211.77 5874.64 265.40 o 1 3 1 478.65 582.35 31.80 o 2 3 1 322.42 327.12 23.23 o 3 3 1 0.25 -5.90 11.21 o 4 3 1 2344.36 2163.11 96.47 o 5 3 1 0.03 9.95 25.23 o 6 3 1 1378.48 1239.41 73.69 o 7 3 1 109.89 139.40 30.00 o 8 3 1 17.44 8.03 31.96 o 9 3 1 0.09 61.90 47.52 o 10 3 1 457.32 375.66 72.36 o 11 3 1 20.63 31.15 77.78 o -11 4 1 8.79 15.47 59.50 o -10 4 1 0.46 75.72 51.17 o -9 4 1 40.39 33.37 36.77 o -8 4 1 204.42 251.04 38.03 o -7 4 1 5.53 24.12 24.60 o -6 4 1 206.94 268.46 35.84 o -5 4 1 251.18 261.87 30.26 o -4 4 1 2425.67 2309.74 113.54 o -3 4 1 51.72 42.82 15.14 o -2 4 1 3634.27 3461.57 147.56 o -1 4 1 1314.44 1355.28 62.60 o 0 4 1 394.15 431.94 35.15 o 1 4 1 863.91 909.48 47.51 o 2 4 1 4811.07 4569.68 192.45 o 3 4 1 29.26 18.79 22.90 o 4 4 1 639.00 698.18 42.90 o 5 4 1 175.12 242.67 33.40 o 6 4 1 29.55 -28.55 20.89 o 7 4 1 2.67 -1.96 27.81 o 8 4 1 533.75 541.43 85.16 o 9 4 1 7.36 51.06 52.37 o 10 4 1 8.57 -39.75 54.03 o 11 4 1 3.11 46.97 69.15 o -11 5 1 4.39 93.04 114.19 o -10 5 1 158.55 190.86 77.75 o -9 5 1 512.53 659.15 103.01 o -8 5 1 72.36 68.71 45.09 o -7 5 1 126.55 92.89 33.42 o -6 5 1 395.15 406.73 45.72 o -5 5 1 68.24 119.91 28.75 o -4 5 1 1688.77 1662.34 87.89 o -3 5 1 2666.19 2670.60 129.60 o -2 5 1 15.08 0.13 15.86 o -1 5 1 2.36 -9.19 16.58 o 0 5 1 984.90 983.08 57.54 o 1 5 1 273.49 316.13 33.29 o 2 5 1 7.19 31.80 16.84 o 3 5 1 2092.23 2179.83 99.77 o 4 5 1 974.33 1015.34 81.36 o 5 5 1 2.10 22.01 30.77 o 6 5 1 135.96 160.45 48.01 o 7 5 1 118.64 131.84 35.20 o 8 5 1 33.13 22.31 64.02 o 9 5 1 184.11 85.60 52.96 o 10 5 1 68.83 132.50 69.19 o -10 6 1 0.98 58.04 112.73 o -9 6 1 121.00 109.46 74.73 o -8 6 1 63.09 199.27 71.17 o -7 6 1 112.24 216.86 69.63 o -6 6 1 28.28 90.04 40.13 o -5 6 1 605.65 554.17 55.36 o -4 6 1 198.54 259.68 39.09 o -3 6 1 39.73 36.82 24.69 o -2 6 1 404.33 400.86 71.24 o -1 6 1 558.50 707.48 62.93 o 0 6 1 117.80 154.75 40.80 o 1 6 1 808.99 874.83 58.62 o 2 6 1 34.54 49.82 25.32 o 3 6 1 128.02 200.98 35.45 o 4 6 1 14.24 5.34 36.44 o 5 6 1 1038.95 1070.31 130.55 o 6 6 1 153.03 98.07 41.51 o 7 6 1 248.37 276.27 81.09 o 8 6 1 19.80 -28.85 72.01 o 9 6 1 69.34 153.71 77.11 o -8 7 1 4.04 142.59 77.05 o -7 7 1 170.78 174.98 112.52 o -6 7 1 23.82 105.02 95.12 o -5 7 1 35.86 -41.83 83.90 o -4 7 1 1.16 -6.36 71.28 o -3 7 1 516.16 556.26 101.26 o -2 7 1 37.35 41.86 42.96 o -1 7 1 771.02 838.82 82.48 o 0 7 1 48.12 110.79 40.12 o 1 7 1 45.49 34.79 36.10 o 2 7 1 38.81 52.15 38.23 o 3 7 1 343.72 369.46 91.95 o 4 7 1 46.44 97.14 99.26 o 5 7 1 11.95 62.65 70.98 o 6 7 1 67.44 92.61 67.11 o 7 7 1 230.34 219.97 68.95 o 8 7 1 4.92 -4.53 82.42 o -7 8 1 56.27 8.12 116.43 o -6 8 1 5.07 101.35 81.11 o -5 8 1 189.43 292.32 133.03 o -4 8 1 210.88 229.29 108.93 o -3 8 1 6.54 104.55 56.12 o -2 8 1 430.09 539.32 128.32 o -1 8 1 374.82 499.42 128.05 o 0 8 1 2.31 17.78 148.29 o 1 8 1 243.35 338.23 63.30 o 2 8 1 146.93 187.39 57.81 o 3 8 1 12.74 133.15 68.91 o 4 8 1 41.28 41.92 57.07 o 5 8 1 204.82 125.81 89.30 o 6 8 1 24.02 177.11 121.89 o -3 9 1 60.54 262.06 99.06 o -2 9 1 8.15 109.87 58.99 o -1 9 1 0.26 237.71 67.61 o 0 9 1 292.92 340.68 75.46 o 1 9 1 5.98 305.70 127.24 o 3 9 1 33.34 97.55 108.15 o -12 0 2 77.31 89.78 88.88 o -10 0 2 116.82 83.13 52.86 o -8 0 2 5.21 -24.97 36.75 o -6 0 2 8093.72 7068.96 511.40 o -4 0 2 5790.70 5372.35 314.12 o -2 0 2 226.73 212.69 28.73 o 0 0 2 20973.04 22042.19 1263.64 o 2 0 2 259.47 369.84 36.46 o 4 0 2 6666.83 6231.33 366.18 o 6 0 2 2482.16 2275.85 145.16 o 8 0 2 219.69 220.76 59.76 o 10 0 2 438.33 587.14 175.06 o 12 0 2 20.81 7.47 132.66 o -13 1 2 0.21 77.41 63.70 o -12 1 2 167.91 111.03 49.45 o -11 1 2 26.18 86.12 42.02 o -10 1 2 224.23 180.61 41.14 o -9 1 2 66.57 76.27 32.41 o -8 1 2 1872.91 1611.08 102.42 o -7 1 2 1058.83 1176.59 121.22 o -6 1 2 2054.36 1809.00 89.99 o -5 1 2 1231.34 1134.14 60.92 o -4 1 2 3782.46 3492.18 161.24 o -3 1 2 4835.45 4920.92 203.15 o -2 1 2 817.45 792.48 36.00 o -1 1 2 742.06 693.86 34.60 o 0 1 2 158.77 239.45 16.72 o 1 1 2 23.83 32.38 7.72 o 2 1 2 5585.79 4956.10 204.84 o 3 1 2 1383.29 1422.40 70.24 o 4 1 2 210.68 188.58 19.52 o 5 1 2 842.93 906.06 49.32 o 6 1 2 37.51 24.83 20.75 o 7 1 2 53.21 80.03 31.89 o 8 1 2 575.82 695.59 66.11 o 9 1 2 0.48 66.61 43.22 o 10 1 2 11.86 31.17 43.17 o 11 1 2 64.99 16.12 60.43 o 12 1 2 32.83 97.98 132.99 o -13 2 2 73.55 174.62 84.59 o -12 2 2 7.14 103.85 49.88 o -11 2 2 0.30 18.34 41.27 o -10 2 2 210.82 186.41 42.35 o -9 2 2 481.60 499.03 54.52 o -8 2 2 215.06 216.11 38.16 o -7 2 2 1016.94 1065.08 106.68 o -6 2 2 374.71 379.41 39.66 o -5 2 2 73.61 116.91 26.86 o -4 2 2 428.77 467.82 31.05 o -3 2 2 965.96 863.77 42.07 o -2 2 2 539.58 612.04 31.31 o -1 2 2 4.24 11.96 8.69 o 0 2 2 3025.87 2692.97 113.05 o 1 2 2 2891.30 2696.25 113.57 o 2 2 2 203.26 248.87 19.01 o 3 2 2 8327.22 7500.06 309.05 o 4 2 2 1193.66 1118.49 60.39 o 5 2 2 9.34 27.37 16.70 o 6 2 2 1213.68 1278.40 75.25 o 7 2 2 1300.44 1312.67 80.04 o 8 2 2 1.77 -13.35 37.48 o 9 2 2 371.10 441.36 69.58 o 10 2 2 100.33 106.06 58.54 o 11 2 2 57.00 97.08 77.60 o -12 3 2 3.72 66.64 56.53 o -11 3 2 387.84 522.65 68.91 o -10 3 2 49.35 59.17 39.31 o -9 3 2 50.32 75.07 34.48 o -8 3 2 17.16 -1.09 36.99 o -7 3 2 474.36 504.76 49.90 o -6 3 2 47.66 52.85 39.54 o -5 3 2 5611.21 5163.39 267.67 o -4 3 2 813.20 996.06 66.18 o -3 3 2 104.30 148.01 17.70 o -2 3 2 181.35 229.11 20.74 o -1 3 2 512.47 470.09 27.04 o 0 3 2 2137.09 2368.88 101.45 o 1 3 2 6142.25 5802.11 240.37 o 2 3 2 21.26 30.89 11.74 o 3 3 2 1163.37 1203.02 59.48 o 4 3 2 4.45 7.82 15.49 o 5 3 2 1682.30 1529.68 83.28 o 6 3 2 1.22 -5.15 23.95 o 7 3 2 261.47 225.58 40.34 o 8 3 2 42.68 70.63 45.42 o 9 3 2 360.17 275.62 60.76 o 10 3 2 40.58 131.47 59.90 o 11 3 2 83.15 172.11 68.42 o -11 4 2 76.47 121.36 71.53 o -10 4 2 87.43 153.25 57.78 o -9 4 2 191.36 298.05 47.51 o -8 4 2 74.78 100.70 46.33 o -7 4 2 786.37 777.24 75.33 o -6 4 2 410.37 453.64 46.61 o -5 4 2 79.73 82.90 25.60 o -4 4 2 1044.78 1077.49 61.51 o -3 4 2 5260.40 5058.00 300.53 o -2 4 2 265.94 322.26 24.34 o -1 4 2 1300.89 1200.81 62.51 o 0 4 2 37.60 51.98 20.44 o 1 4 2 1039.31 1089.37 54.60 o 2 4 2 10.86 7.57 16.57 o 3 4 2 2050.22 1958.87 89.19 o 4 4 2 149.41 201.49 24.09 o 5 4 2 4.22 71.99 30.07 o 6 4 2 10.25 -1.52 36.99 o 7 4 2 457.97 439.32 51.93 o 8 4 2 69.29 30.68 57.16 o 9 4 2 236.51 159.18 58.29 o 10 4 2 8.00 12.17 60.01 o -11 5 2 118.96 69.90 78.70 o -10 5 2 91.28 120.30 71.95 o -9 5 2 294.77 394.39 97.52 o -8 5 2 339.37 349.55 49.46 o -7 5 2 48.81 108.52 39.75 o -6 5 2 51.47 94.52 34.63 o -5 5 2 742.03 735.00 71.72 o -4 5 2 881.85 947.10 77.18 o -3 5 2 1.17 -1.07 19.06 o -2 5 2 1477.13 1553.73 83.37 o -1 5 2 1750.26 1765.55 90.77 o 0 5 2 4.46 4.43 19.82 o 1 5 2 438.86 465.81 33.73 o 2 5 2 1412.28 1362.12 89.59 o 3 5 2 17.95 38.22 21.65 o 4 5 2 242.20 248.76 54.98 o 5 5 2 253.64 306.82 50.74 o 6 5 2 243.73 250.97 40.27 o 7 5 2 6.74 81.60 36.65 o 8 5 2 256.45 221.10 48.91 o 9 5 2 11.75 82.33 60.79 o 10 5 2 2.82 65.56 78.68 o -10 6 2 222.41 176.16 89.40 o -9 6 2 0.93 34.68 52.97 o -8 6 2 1.40 92.28 49.99 o -7 6 2 1.23 -15.17 35.83 o -6 6 2 195.94 238.75 40.85 o -5 6 2 10.71 84.15 40.42 o -4 6 2 271.30 240.07 44.46 o -3 6 2 298.75 315.38 36.09 o -2 6 2 276.59 290.69 56.21 o -1 6 2 0.27 -5.97 21.00 o 0 6 2 1073.51 1186.86 83.77 o 1 6 2 173.11 209.22 37.68 o 2 6 2 277.42 332.81 42.56 o 3 6 2 234.98 175.14 34.44 o 4 6 2 818.69 759.23 74.32 o 5 6 2 110.20 161.25 42.94 o 6 6 2 491.61 422.82 75.93 o 7 6 2 91.48 80.94 53.51 o 8 6 2 0.89 43.70 57.69 o -9 7 2 0.01 65.95 67.65 o -8 7 2 216.68 265.51 73.44 o -7 7 2 1.40 23.00 55.06 o -6 7 2 31.17 131.13 60.74 o -5 7 2 32.44 40.59 45.43 o -4 7 2 291.12 383.18 57.18 o -3 7 2 42.78 101.66 36.43 o -2 7 2 1156.92 1238.04 106.96 o -1 7 2 36.56 83.42 40.90 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