#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209175.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_2209175_Fobs loop_ _publ_author_name 'Ren, Jia-Lin' 'Fu, Yun-Long' 'Xu, Zhi-Wei' _publ_section_title ; Poly[[bis(dimethylamine)copper(II)]-\m-terephthalato] ; _journal_coeditor_code HB2031 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1223 _journal_page_last m1224 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.610 _cell_angle_gamma 90.000 _cell_length_a 10.4627 _cell_length_b 9.8602 _cell_length_c 13.3477 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.8257 _[local]_cod_data_source_file hb2031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.30 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 1678.92 1804.92 87.16 o 2 0 0 4359.13 4347.71 208.61 o 3 0 0 7373.92 7455.59 356.92 o 4 0 0 452.66 451.03 28.81 o 5 0 0 6315.48 6156.71 298.91 o 6 0 0 1.69 -0.47 10.10 o 7 0 0 1543.65 1506.44 83.58 o 8 0 0 46.48 68.98 19.03 o 9 0 0 674.53 612.90 53.26 o 10 0 0 159.18 171.35 22.36 o 11 0 0 122.45 118.88 21.22 o 12 0 0 465.54 496.39 39.69 o 1 1 0 2016.16 2357.00 92.28 o 2 1 0 3218.85 3980.65 119.93 o 3 1 0 1410.34 1591.22 50.10 o 4 1 0 1265.28 1310.03 39.13 o 5 1 0 147.76 167.20 8.95 o 6 1 0 174.25 147.87 11.59 o 7 1 0 60.22 71.26 9.94 o 8 1 0 133.90 163.46 14.52 o 9 1 0 251.03 256.42 18.64 o 10 1 0 0.75 -3.90 10.50 o 11 1 0 6.37 19.83 12.53 o 12 1 0 6.86 -10.72 11.36 o 0 2 0 14559.66 16492.15 1122.92 o 3 2 0 14350.32 15948.49 622.61 o 4 2 0 8644.85 9270.17 277.79 o 5 2 0 419.28 317.68 15.56 o 6 2 0 175.17 207.57 18.57 o 7 2 0 2855.61 2528.05 82.25 o 8 2 0 45.47 54.42 20.94 o 9 2 0 1069.12 1008.94 40.30 o 10 2 0 566.26 634.26 31.78 o 11 2 0 2.84 -1.04 11.87 o 12 2 0 164.66 162.36 27.60 o 1 3 0 103.40 128.67 12.39 o 3 3 0 54.59 22.30 12.74 o 4 3 0 377.48 332.07 17.51 o 5 3 0 1014.35 1029.74 41.56 o 6 3 0 287.87 276.20 18.38 o 7 3 0 1080.75 1101.82 46.12 o 8 3 0 851.72 769.86 37.09 o 9 3 0 50.69 52.70 13.78 o 10 3 0 45.72 43.51 18.66 o 11 3 0 1.21 18.42 15.75 o 12 3 0 5.20 16.42 18.33 o 0 4 0 2687.51 2496.15 124.98 o 1 4 0 148.79 158.14 13.28 o 2 4 0 10533.47 12038.71 468.10 o 4 4 0 1875.37 1895.97 99.42 o 5 4 0 2032.92 1959.65 84.03 o 6 4 0 637.90 709.96 34.44 o 7 4 0 1771.59 1747.30 68.05 o 8 4 0 2.44 -9.89 9.50 o 9 4 0 44.78 49.68 14.68 o 10 4 0 788.16 711.41 38.50 o 11 4 0 404.11 422.78 31.30 o 1 5 0 1486.12 1429.02 75.98 o 2 5 0 278.88 250.05 16.46 o 3 5 0 77.54 67.68 10.33 o 4 5 0 3059.23 3123.07 111.63 o 5 5 0 100.32 115.64 15.74 o 6 5 0 1438.53 1480.62 67.90 o 7 5 0 179.48 116.15 36.25 o 8 5 0 278.53 313.12 26.72 o 9 5 0 207.91 230.78 22.05 o 10 5 0 68.51 49.51 19.95 o 11 5 0 256.07 214.72 29.87 o 0 6 0 5305.58 5424.13 266.03 o 1 6 0 630.20 696.68 36.28 o 2 6 0 2707.54 2883.57 103.98 o 3 6 0 198.54 203.86 16.91 o 4 6 0 1090.97 1127.94 47.29 o 5 6 0 822.35 811.96 43.41 o 6 6 0 270.71 256.42 26.21 o 7 6 0 623.72 570.64 31.14 o 8 6 0 3.33 26.92 13.63 o 9 6 0 273.76 312.55 29.50 o 10 6 0 13.06 20.17 18.44 o 1 7 0 1389.30 1415.48 65.21 o 2 7 0 481.23 499.40 26.92 o 3 7 0 2065.90 2100.52 79.72 o 4 7 0 854.41 879.93 40.20 o 5 7 0 1.27 -5.49 15.51 o 6 7 0 2367.05 2218.07 85.42 o 7 7 0 350.77 361.42 30.34 o 8 7 0 838.48 787.23 47.43 o 9 7 0 300.73 334.68 32.62 o 10 7 0 199.71 255.58 38.68 o 0 8 0 340.07 280.33 28.81 o 1 8 0 72.00 44.78 16.66 o 2 8 0 21.01 16.36 12.19 o 3 8 0 31.49 22.88 12.86 o 4 8 0 791.18 788.07 38.84 o 5 8 0 846.65 879.38 49.33 o 6 8 0 229.59 228.04 31.89 o 7 8 0 315.21 237.81 27.09 o 8 8 0 47.21 73.21 21.52 o 9 8 0 58.78 60.72 30.93 o 1 9 0 1125.02 1194.24 51.30 o 2 9 0 480.36 492.46 29.74 o 3 9 0 692.73 685.48 42.33 o 4 9 0 1211.74 1237.01 63.54 o 5 9 0 200.48 239.62 35.95 o 6 9 0 1950.33 2047.10 96.05 o 7 9 0 77.75 97.40 22.77 o 8 9 0 322.52 387.46 37.04 o 0 10 0 242.06 82.58 110.45 o 1 10 0 95.04 54.32 17.55 o 2 10 0 37.03 33.69 17.70 o 3 10 0 20.46 5.91 17.67 o 4 10 0 290.63 292.06 47.48 o 5 10 0 0.15 -5.45 18.20 o 6 10 0 216.99 258.12 36.73 o 1 11 0 906.42 936.37 65.26 o 2 11 0 422.18 400.84 42.21 o 3 11 0 458.09 406.36 36.05 o 4 11 0 1294.32 1431.64 92.42 o -12 1 1 274.39 317.87 24.90 o -11 1 1 568.07 564.51 31.00 o -10 1 1 42.80 62.22 18.03 o -9 1 1 228.96 280.74 19.57 o -8 1 1 223.83 197.43 15.73 o -7 1 1 2819.26 2695.39 86.51 o -6 1 1 117.15 111.01 10.22 o -5 1 1 6095.02 6019.04 210.21 o -4 1 1 1803.42 1747.34 56.49 o -3 1 1 470.04 380.24 24.65 o -2 1 1 21302.09 23933.71 654.73 o -1 1 1 819.95 890.86 31.20 o 0 1 1 14833.00 16225.56 769.72 o 1 1 1 4706.88 5380.69 181.42 o 2 1 1 37209.21 41238.86 1380.73 o 3 1 1 204.93 145.46 8.51 o 4 1 1 1435.58 1319.02 43.26 o 5 1 1 9211.02 9619.32 288.71 o 6 1 1 56.55 83.74 9.84 o 7 1 1 2413.88 2308.37 75.62 o 8 1 1 181.68 194.39 15.46 o 9 1 1 287.97 300.49 20.04 o 10 1 1 130.96 151.22 29.92 o 11 1 1 276.97 263.33 19.63 o 12 1 1 265.56 288.87 22.33 o -12 2 1 5.65 -4.76 20.55 o -11 2 1 7.14 -12.29 12.81 o -10 2 1 158.98 181.64 23.37 o -9 2 1 0.68 15.01 9.42 o -8 2 1 16.02 14.38 9.45 o -7 2 1 290.31 293.78 17.34 o -6 2 1 1195.03 1289.14 44.45 o -5 2 1 10.81 11.72 5.78 o -4 2 1 1462.37 1717.41 61.30 o -3 2 1 55.72 51.19 6.05 o -2 2 1 1480.83 1541.95 54.80 o -1 2 1 203.85 216.26 10.60 o 0 2 1 1125.44 1246.35 44.33 o 1 2 1 579.61 607.01 23.83 o 2 2 1 12.26 20.57 5.49 o 3 2 1 3925.59 4224.06 145.19 o 4 2 1 35.38 19.81 6.70 o 5 2 1 9.72 5.43 5.87 o 6 2 1 4932.76 5294.72 162.64 o 7 2 1 204.42 188.79 14.38 o 8 2 1 0.64 -1.80 8.94 o 9 2 1 142.39 150.09 15.37 o 10 2 1 230.13 252.95 21.30 o 11 2 1 250.94 257.77 21.65 o 12 2 1 11.83 0.43 12.32 o -12 3 1 184.51 200.56 25.80 o -11 3 1 3.97 -16.42 10.95 o -10 3 1 447.85 483.05 27.10 o -9 3 1 1279.05 1342.12 50.05 o -8 3 1 139.27 169.78 19.47 o -7 3 1 1366.24 1282.66 45.85 o -6 3 1 541.11 528.01 33.30 o -5 3 1 4348.78 4564.25 158.73 o -4 3 1 7948.43 8547.37 290.86 o -3 3 1 404.79 370.52 17.63 o -2 3 1 14295.40 16043.28 539.82 o -1 3 1 3.29 3.22 7.24 o 0 3 1 369.42 294.96 17.61 o 1 3 1 196.54 189.36 17.61 o 2 3 1 4168.71 4354.34 149.53 o 3 3 1 9083.23 10115.61 342.71 o 4 3 1 5241.07 5745.19 197.23 o 5 3 1 4535.71 4794.32 166.65 o 6 3 1 1217.54 1158.64 47.23 o 7 3 1 1038.73 1073.01 45.59 o 8 3 1 314.41 279.16 40.26 o 9 3 1 793.00 777.10 59.47 o 10 3 1 363.99 432.65 29.72 o 11 3 1 1.87 -19.25 13.91 o 12 3 1 190.33 186.76 24.47 o -11 4 1 218.37 208.69 27.39 o -10 4 1 58.55 50.73 18.17 o -9 4 1 43.15 48.09 12.96 o -8 4 1 50.57 56.34 14.48 o -7 4 1 21.09 21.59 10.61 o -6 4 1 528.81 548.07 39.38 o -5 4 1 96.52 126.92 12.63 o -4 4 1 2027.69 2182.89 79.15 o -3 4 1 785.17 734.09 30.62 o -2 4 1 2549.10 2841.19 100.07 o -1 4 1 1435.24 1569.96 57.40 o 0 4 1 228.49 279.92 15.66 o 1 4 1 726.91 676.01 32.49 o 2 4 1 6572.28 7574.82 258.20 o 3 4 1 1114.41 1266.46 48.34 o 4 4 1 1765.65 1795.25 66.60 o 5 4 1 15.62 12.37 8.63 o 6 4 1 754.93 720.65 51.07 o 7 4 1 4.05 29.28 11.27 o 8 4 1 249.41 282.58 22.04 o 9 4 1 178.35 163.59 19.02 o 10 4 1 193.04 183.36 24.26 o 11 4 1 219.41 208.66 27.14 o -11 5 1 64.08 66.57 22.65 o -10 5 1 1.64 -11.01 18.67 o -9 5 1 1191.52 1177.16 60.11 o -8 5 1 140.47 145.69 25.42 o -7 5 1 160.64 181.32 17.74 o -6 5 1 242.13 255.87 19.06 o -5 5 1 861.66 832.39 36.63 o -4 5 1 620.87 628.35 29.29 o -3 5 1 886.02 923.62 48.29 o -2 5 1 1100.93 955.58 38.52 o -1 5 1 79.44 95.55 12.53 o 0 5 1 17327.71 19936.64 671.97 o 1 5 1 630.13 732.85 36.52 o 2 5 1 3301.12 3436.56 139.28 o 3 5 1 1172.91 1243.92 48.50 o 4 5 1 511.49 477.01 24.65 o 5 5 1 2210.75 2046.03 76.84 o 6 5 1 229.21 226.32 29.67 o 7 5 1 1254.15 1176.43 49.77 o 8 5 1 176.88 174.39 18.96 o 9 5 1 692.78 665.23 50.82 o 10 5 1 73.41 96.05 18.09 o 11 5 1 47.51 13.60 17.43 o -10 6 1 103.67 112.59 31.77 o -9 6 1 78.83 83.02 19.81 o -8 6 1 1111.13 1105.36 57.55 o -7 6 1 65.58 56.11 14.63 o -6 6 1 9.37 -9.60 10.23 o -5 6 1 32.77 27.36 11.98 o -4 6 1 5582.81 5786.41 231.38 o -3 6 1 95.51 110.52 13.27 o -2 6 1 159.61 143.18 13.71 o -1 6 1 2241.79 2251.50 82.49 o 0 6 1 0.96 3.77 7.81 o 2 6 1 82.74 91.70 12.11 o 3 6 1 1070.29 1014.11 42.77 o 4 6 1 3017.56 3022.28 109.68 o 5 6 1 288.63 276.13 20.31 o 6 6 1 700.89 653.76 37.35 o 7 6 1 2.52 -15.73 10.49 o 8 6 1 1464.23 1383.36 60.96 o 9 6 1 811.88 805.43 42.03 o 10 6 1 52.14 73.66 30.43 o -10 7 1 5.90 27.63 19.91 o -9 7 1 178.34 209.45 27.26 o -8 7 1 55.90 55.79 18.60 o -7 7 1 613.33 577.35 38.83 o -6 7 1 393.29 461.89 46.62 o -5 7 1 11.78 2.88 12.22 o -4 7 1 139.05 131.03 16.21 o -3 7 1 341.08 390.88 23.85 o -2 7 1 2281.54 2321.91 86.66 o -1 7 1 174.28 162.03 16.11 o 0 7 1 2301.82 2256.12 83.89 o 1 7 1 629.56 620.55 35.86 o 2 7 1 837.99 775.70 35.92 o 3 7 1 777.61 824.27 44.57 o 4 7 1 270.98 234.07 35.90 o 5 7 1 83.40 71.38 20.74 o 6 7 1 85.03 100.73 17.20 o 7 7 1 925.56 848.32 44.48 o 8 7 1 13.94 21.66 14.48 o 9 7 1 750.33 790.16 48.92 o 10 7 1 33.80 33.01 21.96 o -9 8 1 0.99 -5.70 24.83 o -8 8 1 846.71 828.54 55.44 o -7 8 1 205.49 191.82 31.92 o -6 8 1 1536.34 1701.53 81.44 o -5 8 1 550.83 588.49 38.59 o -4 8 1 237.97 214.48 23.38 o -3 8 1 287.73 297.63 25.99 o -2 8 1 562.47 555.39 30.43 o -1 8 1 3517.69 3724.35 134.13 o 0 8 1 256.43 293.36 21.24 o 1 8 1 1054.16 1031.89 52.30 o 2 8 1 810.66 782.18 37.59 o 3 8 1 614.16 631.87 50.76 o 4 8 1 633.41 625.20 70.10 o 5 8 1 592.95 627.42 59.46 o 6 8 1 2067.80 2025.23 92.62 o 7 8 1 678.53 622.10 41.75 o 8 8 1 648.77 649.26 44.50 o 9 8 1 255.44 213.40 29.14 o -8 9 1 54.51 20.74 31.97 o -7 9 1 47.31 59.06 20.31 o -6 9 1 476.74 439.25 53.42 o -5 9 1 103.43 98.52 21.58 o -4 9 1 373.39 373.79 31.73 o -3 9 1 1.32 20.71 15.60 o -2 9 1 32.86 47.94 26.10 o -1 9 1 0.00 2.00 13.47 o 0 9 1 22.02 10.75 12.14 o 1 9 1 178.98 171.30 18.50 o 2 9 1 85.30 128.69 17.74 o 3 9 1 0.84 1.00 11.74 o 4 9 1 66.87 50.81 20.13 o 5 9 1 112.88 141.06 44.21 o 6 9 1 328.69 339.28 32.39 o 7 9 1 297.22 264.86 37.14 o 8 9 1 85.88 80.95 24.19 o -6 10 1 788.26 957.36 85.21 o -5 10 1 387.12 490.46 48.94 o -4 10 1 1180.32 1283.55 83.90 o -3 10 1 492.80 478.70 45.67 o -2 10 1 627.57 644.73 41.66 o -1 10 1 1668.08 1631.99 77.80 o 0 10 1 8.23 -5.94 15.71 o 1 10 1 805.33 776.13 46.00 o 2 10 1 884.54 826.58 180.79 o 3 10 1 315.64 349.91 31.99 o 4 10 1 626.74 548.21 59.96 o 5 10 1 5.99 46.12 20.30 o 6 10 1 971.14 1111.86 78.91 o -4 11 1 96.26 134.50 47.92 o -3 11 1 10.76 -16.81 22.23 o -2 11 1 57.47 52.23 25.91 o -1 11 1 7.17 9.00 23.59 o 0 11 1 0.23 25.70 29.93 o 1 11 1 19.40 60.31 34.66 o 2 11 1 7.37 59.65 37.73 o 3 11 1 26.55 85.68 40.48 o 4 11 1 16.71 51.13 42.07 o -12 0 2 473.45 580.18 42.38 o -11 0 2 996.03 1171.00 63.04 o -10 0 2 14.50 40.58 27.30 o -9 0 2 2818.91 2892.00 152.70 o -8 0 2 6.43 3.97 15.47 o -7 0 2 825.62 701.93 46.12 o -6 0 2 716.30 642.02 59.57 o -5 0 2 902.93 771.66 45.22 o -4 0 2 452.49 351.71 24.08 o -3 0 2 4872.14 4769.93 440.90 o -1 0 2 88.22 87.82 11.42 o 0 0 2 46783.71 54431.46 2151.91 o 2 0 2 825.94 725.88 30.65 o 3 0 2 92.53 143.81 10.67 o 4 0 2 2120.28 2020.26 81.56 o 5 0 2 3705.99 3869.06 183.28 o 6 0 2 350.21 293.04 20.68 o 7 0 2 4826.96 4761.58 189.20 o 8 0 2 129.56 124.23 17.21 o 9 0 2 2348.32 2393.56 141.55 o 10 0 2 330.98 333.07 29.17 o 11 0 2 65.27 38.35 16.36 o 12 0 2 692.00 671.00 45.98 o -12 1 2 0.12 9.42 15.54 o -11 1 2 109.95 86.04 15.96 o -10 1 2 0.41 -14.89 10.39 o -9 1 2 172.33 179.16 16.20 o -8 1 2 635.97 605.46 42.58 o -7 1 2 7.14 13.72 11.53 o -6 1 2 55.81 57.94 8.38 o -5 1 2 614.22 582.61 25.60 o -4 1 2 113.10 110.01 7.92 o -3 1 2 423.42 462.12 17.71 o -2 1 2 296.69 337.58 14.85 o -1 1 2 403.26 445.25 17.77 o 0 1 2 590.14 792.55 34.55 o 1 1 2 1211.60 1304.60 45.73 o 2 1 2 10081.59 11546.81 388.52 o 3 1 2 1636.50 1736.03 55.56 o 4 1 2 247.18 232.85 11.98 o 5 1 2 60.12 73.10 12.84 o 6 1 2 723.55 701.26 27.83 o 7 1 2 55.42 46.27 9.71 o 8 1 2 485.10 468.10 26.93 o 9 1 2 31.69 52.17 10.37 o 10 1 2 62.51 48.01 14.14 o 11 1 2 35.02 38.19 12.03 o 12 1 2 2.29 -3.34 11.29 o -12 2 2 269.44 246.77 24.02 o -11 2 2 212.43 248.90 21.71 o -10 2 2 349.31 366.09 23.60 o -9 2 2 1532.24 1499.60 54.34 o -8 2 2 100.39 86.87 11.91 o -7 2 2 2704.04 2531.09 90.98 o -6 2 2 586.79 628.71 25.13 o -5 2 2 1246.42 968.88 31.01 o -4 2 2 571.27 457.16 16.80 o -3 2 2 1103.32 1192.53 38.76 o -2 2 2 10008.77 10988.73 429.23 o -1 2 2 1.46 5.96 4.77 o 0 2 2 2274.34 2362.04 81.54 o 1 2 2 112.14 101.42 8.58 o 2 2 2 184.12 143.44 9.30 o 3 2 2 15460.08 16573.91 557.94 o 4 2 2 2262.93 2302.92 82.28 o 5 2 2 3905.81 4129.63 144.30 o 6 2 2 826.82 872.09 37.40 o 7 2 2 2453.09 2276.43 74.62 o 8 2 2 394.06 382.40 21.65 o 9 2 2 1467.27 1404.29 60.59 o 10 2 2 791.70 746.54 34.86 o 11 2 2 29.78 41.34 13.78 o 12 2 2 172.96 253.94 23.98 o -12 3 2 13.94 15.94 17.04 o -11 3 2 2.33 -20.06 13.37 o -10 3 2 1.45 9.35 11.50 o -9 3 2 0.24 2.04 9.11 o -8 3 2 244.76 201.60 20.19 o -7 3 2 0.96 3.27 9.56 o -6 3 2 765.00 803.31 31.04 o -5 3 2 161.21 155.91 11.30 o -4 3 2 5.71 0.45 6.19 o -3 3 2 388.65 354.88 17.05 o -2 3 2 287.94 306.91 14.83 o -1 3 2 9133.63 10293.66 347.61 o 0 3 2 587.62 622.71 25.14 o 1 3 2 1170.98 1200.66 44.00 o 2 3 2 475.84 443.09 20.00 o 3 3 2 64.60 41.13 13.25 o 4 3 2 4046.05 4249.82 147.92 o 5 3 2 2526.02 2560.35 92.37 o 6 3 2 284.50 259.26 33.13 o 7 3 2 823.91 820.98 41.68 o 8 3 2 249.72 242.18 20.30 o 9 3 2 230.76 234.24 21.62 o 10 3 2 0.17 -2.03 13.46 o 11 3 2 29.11 25.94 15.35 o 12 3 2 2.76 26.59 22.24 o -11 4 2 583.22 547.84 41.73 o -10 4 2 330.78 335.36 31.08 o -9 4 2 499.26 520.21 36.05 o -8 4 2 1.22 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