#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231691.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_2231691_Fobs loop_ _publ_author_name 'Gschwind, Fabienne' 'Jansen, Martin' _publ_section_title ; Poly[di-\m-glycinato-copper(II)]: a two-dimensional coordination polymer ; _journal_coeditor_code SU2280 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1218 _journal_page_last m1219 _journal_volume 67 _journal_year 2011 _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 107.360 _cell_angle_gamma 90.000 _cell_length_a 9.4265 _cell_length_b 5.1159 _cell_length_c 13.9124 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.7100 _[local]_cod_data_source_file su2280Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 338 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.66 _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 0 460.43 449.01 19.08 o 4 0 0 2593.56 2289.02 39.57 o 6 0 0 1877.21 1737.07 46.20 o 8 0 0 1979.98 1995.15 45.43 o 10 0 0 1358.97 1401.14 27.18 o 12 0 0 382.96 365.50 16.46 o 1 1 0 9154.54 9237.76 154.01 o 2 1 0 3297.06 3226.41 78.47 o 3 1 0 8779.82 8411.20 141.10 o 4 1 0 3457.97 3805.81 66.96 o 5 1 0 3888.12 3677.48 48.53 o 6 1 0 459.40 498.09 9.09 o 7 1 0 3347.76 3444.42 55.05 o 8 1 0 711.95 742.48 11.02 o 9 1 0 718.47 736.89 12.23 o 10 1 0 238.48 241.68 7.54 o 11 1 0 611.96 658.23 11.66 o 12 1 0 3.42 6.24 8.56 o 0 2 0 1018.68 1392.41 49.52 o 1 2 0 130.22 138.60 11.05 o 2 2 0 6896.83 6809.26 140.10 o 3 2 0 30.45 32.22 9.64 o 4 2 0 12599.56 13079.89 224.51 o 5 2 0 92.48 100.90 8.74 o 6 2 0 2645.75 2595.88 41.86 o 7 2 0 67.76 66.29 8.18 o 8 2 0 1263.21 1244.29 20.48 o 9 2 0 135.85 134.97 8.40 o 10 2 0 229.99 229.32 8.87 o 11 2 0 0.32 12.21 11.92 o 12 2 0 156.65 130.98 10.92 o 1 3 0 4036.26 4229.71 52.47 o 2 3 0 203.58 225.49 11.59 o 3 3 0 3445.20 3558.76 54.16 o 4 3 0 1158.46 1158.93 24.90 o 5 3 0 1990.35 2017.96 42.82 o 6 3 0 673.36 633.57 14.05 o 7 3 0 452.11 487.67 15.23 o 8 3 0 212.43 213.74 13.11 o 9 3 0 871.53 864.37 20.73 o 10 3 0 10.88 19.57 7.45 o 11 3 0 122.99 110.48 8.55 o 0 4 0 3186.37 3160.17 26.04 o 1 4 0 174.95 179.18 8.98 o 2 4 0 3511.62 3706.77 59.32 o 3 4 0 2.41 9.91 7.35 o 4 4 0 8.69 11.17 7.27 o 5 4 0 7.94 13.21 7.51 o 6 4 0 1092.42 1117.12 29.91 o 7 4 0 75.41 70.29 9.32 o 8 4 0 312.15 295.97 18.75 o 9 4 0 3.60 2.16 9.53 o 10 4 0 363.69 313.27 12.66 o 1 5 0 762.11 822.70 9.85 o 2 5 0 63.98 65.73 7.28 o 3 5 0 153.82 164.29 8.23 o 4 5 0 250.98 253.24 9.89 o 5 5 0 801.72 825.68 18.88 o 6 5 0 73.11 71.51 9.10 o 7 5 0 229.43 220.51 10.40 o 8 5 0 2.97 -0.32 10.97 o 9 5 0 143.28 117.40 7.90 o 0 6 0 12.04 11.79 9.06 o 1 6 0 17.94 14.43 7.20 o 2 6 0 176.12 180.42 8.14 o 3 6 0 1.21 13.26 7.59 o 4 6 0 407.34 420.67 10.59 o 5 6 0 1.32 19.33 8.72 o 6 6 0 137.73 122.72 9.44 o 7 6 0 2.42 16.52 13.16 o 1 7 0 37.45 42.86 8.48 o 2 7 0 16.45 17.20 7.91 o 3 7 0 162.73 141.14 17.03 o -11 0 1 63.92 76.47 10.42 o -9 0 1 187.17 190.34 9.97 o -7 0 1 330.59 305.79 12.69 o -5 0 1 51.85 57.06 11.38 o -3 0 1 55.41 37.43 19.80 o -1 0 1 200.13 183.74 37.42 o 1 0 1 11.76 15.75 19.99 o 3 0 1 97.61 86.10 12.66 o 5 0 1 43.94 44.54 10.51 o 7 0 1 281.04 260.61 10.94 o 9 0 1 62.30 61.03 8.99 o 11 0 1 0.40 3.57 12.36 o -12 1 1 6.63 12.73 8.30 o -11 1 1 16.26 29.22 7.85 o -10 1 1 51.45 55.45 7.31 o -9 1 1 40.80 52.32 7.74 o -8 1 1 33.18 27.00 7.13 o -7 1 1 374.67 376.88 8.57 o -6 1 1 328.38 316.27 8.00 o -5 1 1 325.36 321.93 9.73 o -4 1 1 13.54 21.87 10.09 o -3 1 1 16.77 9.23 13.02 o -2 1 1 495.59 488.54 16.37 o -1 1 1 200.06 203.28 17.56 o 0 1 1 177.31 183.38 21.62 o 1 1 1 386.66 391.05 18.24 o 2 1 1 36.24 36.82 12.19 o 3 1 1 70.64 49.13 9.02 o 4 1 1 41.35 50.46 8.18 o 5 1 1 60.11 57.59 7.64 o 6 1 1 21.80 35.49 7.33 o 7 1 1 31.96 27.51 6.98 o 8 1 1 2.84 -4.15 6.69 o 9 1 1 211.54 206.19 6.99 o 10 1 1 3.08 13.76 6.93 o 11 1 1 5.72 20.57 8.67 o 12 1 1 6.11 10.50 8.43 o -12 2 1 0.54 -6.16 7.37 o -11 2 1 4.59 14.57 7.50 o -10 2 1 167.34 161.62 12.66 o -9 2 1 0.29 10.82 10.50 o -8 2 1 25.58 26.96 7.06 o -7 2 1 39.54 43.41 6.71 o -6 2 1 478.99 450.83 9.08 o -5 2 1 200.34 181.14 9.21 o -4 2 1 433.21 426.38 9.94 o -3 2 1 339.97 342.62 11.01 o -2 2 1 790.75 797.08 13.97 o -1 2 1 63.17 55.75 11.35 o 0 2 1 108.85 95.09 10.42 o 1 2 1 0.60 5.73 12.14 o 2 2 1 1637.30 1636.02 13.34 o 3 2 1 182.00 202.28 9.43 o 4 2 1 1080.51 1018.86 21.91 o 5 2 1 8.59 11.13 6.77 o 6 2 1 71.70 85.37 11.82 o 7 2 1 54.21 56.86 6.66 o 8 2 1 200.84 189.18 7.70 o 9 2 1 0.04 2.93 8.13 o 10 2 1 17.52 22.67 10.34 o 11 2 1 5.91 17.12 7.61 o -11 3 1 71.56 66.88 7.46 o -10 3 1 25.40 30.60 7.50 o -9 3 1 232.37 244.38 9.63 o -8 3 1 10.22 14.90 7.00 o -7 3 1 70.41 89.89 8.25 o -6 3 1 1.31 4.99 6.61 o -5 3 1 466.53 465.56 12.23 o -4 3 1 466.48 480.55 9.72 o -3 3 1 1396.27 1428.05 22.69 o -2 3 1 0.42 4.21 8.42 o -1 3 1 943.01 922.32 11.78 o 0 3 1 14.84 16.77 8.77 o 1 3 1 984.83 975.67 11.88 o 2 3 1 35.44 41.34 8.27 o 3 3 1 1235.74 1215.56 12.62 o 4 3 1 16.54 24.35 8.22 o 5 3 1 763.22 798.01 15.84 o 6 3 1 112.72 113.98 9.48 o 7 3 1 189.66 197.37 10.03 o 8 3 1 2.12 7.45 8.51 o 9 3 1 133.92 143.80 8.08 o 10 3 1 37.82 22.80 7.60 o 11 3 1 14.72 9.88 9.07 o -10 4 1 159.70 150.70 10.01 o -9 4 1 36.65 54.84 7.89 o -8 4 1 198.72 185.86 14.82 o -7 4 1 1.82 5.00 9.97 o -6 4 1 553.29 566.57 20.52 o -5 4 1 48.38 61.70 8.28 o -4 4 1 383.83 378.58 9.09 o -3 4 1 1.86 10.08 9.01 o -2 4 1 1277.92 1311.74 13.10 o -1 4 1 4.69 13.82 8.29 o 0 4 1 2016.29 1976.49 28.68 o 1 4 1 83.03 88.66 8.02 o 2 4 1 333.53 343.34 9.75 o 3 4 1 62.27 72.93 9.32 o 4 4 1 429.53 423.85 8.13 o 5 4 1 63.00 73.45 7.90 o 6 4 1 627.98 629.28 19.27 o 7 4 1 5.60 2.11 7.25 o 8 4 1 322.42 311.48 9.78 o 9 4 1 6.78 10.27 10.66 o 10 4 1 118.74 104.55 8.72 o -9 5 1 103.99 91.26 8.25 o -8 5 1 66.01 68.85 8.84 o -7 5 1 381.24 374.10 12.44 o -6 5 1 0.66 -3.65 7.91 o -5 5 1 582.25 596.00 11.16 o -4 5 1 14.82 21.42 8.58 o -3 5 1 295.50 309.75 8.69 o -2 5 1 4.33 18.08 8.19 o -1 5 1 1185.67 1196.98 10.88 o 0 5 1 55.22 53.00 8.90 o 1 5 1 908.19 918.24 12.27 o 2 5 1 4.45 15.39 8.90 o 3 5 1 319.61 323.30 9.97 o 4 5 1 9.08 16.29 7.76 o 5 5 1 486.43 486.54 9.86 o 6 5 1 40.29 37.38 7.92 o 7 5 1 357.05 349.34 12.89 o 8 5 1 0.01 2.37 8.32 o -7 6 1 21.30 14.78 8.12 o -6 6 1 171.19 167.18 10.66 o -5 6 1 14.44 17.51 11.27 o -4 6 1 619.92 605.17 10.99 o -3 6 1 0.75 8.42 8.82 o -2 6 1 329.61 333.84 8.43 o -1 6 1 6.75 1.70 7.24 o 0 6 1 268.05 268.02 7.37 o 1 6 1 1.74 11.75 6.40 o 2 6 1 809.92 781.89 12.98 o 3 6 1 15.91 21.89 7.95 o 4 6 1 576.56 561.62 10.05 o 5 6 1 2.00 3.92 9.68 o 6 6 1 166.13 145.00 8.80 o -3 7 1 470.37 383.91 8.32 o -2 7 1 0.04 5.12 8.57 o -1 7 1 137.73 116.72 8.20 o 0 7 1 3.27 -7.25 9.08 o 1 7 1 223.32 209.16 10.98 o 2 7 1 6.83 23.03 7.96 o -12 0 2 647.58 683.00 32.42 o -10 0 2 668.77 718.71 13.97 o -8 0 2 2386.24 2386.93 14.97 o -6 0 2 4086.92 3932.65 21.82 o -4 0 2 2776.27 2449.51 37.72 o -2 0 2 8477.57 7000.94 47.83 o 0 0 2 20117.85 18338.99 222.71 o 2 0 2 6199.20 5812.63 65.57 o 4 0 2 5057.42 4842.42 49.21 o 6 0 2 9097.42 9187.27 186.03 o 8 0 2 176.88 189.54 11.30 o 10 0 2 903.85 962.44 45.49 o 12 0 2 174.60 173.77 13.48 o -12 1 2 9.15 12.82 7.91 o -11 1 2 518.18 526.61 8.75 o -10 1 2 263.79 265.21 7.59 o -9 1 2 838.88 880.09 13.72 o -8 1 2 517.85 503.58 14.67 o -7 1 2 1693.84 1646.27 32.28 o -6 1 2 6.14 4.06 8.47 o -5 1 2 7209.92 7027.61 80.25 o -4 1 2 589.50 562.81 17.86 o -3 1 2 2825.32 2596.97 38.75 o -2 1 2 678.98 769.59 15.83 o -1 1 2 23627.72 23432.28 332.64 o 0 1 2 738.41 893.41 15.92 o 1 1 2 2347.46 2224.14 33.15 o 2 1 2 703.13 783.54 15.48 o 3 1 2 10672.49 10392.57 213.94 o 4 1 2 378.89 421.17 9.30 o 5 1 2 2629.43 2478.17 21.83 o 6 1 2 67.47 68.78 6.34 o 7 1 2 2680.71 2664.33 52.86 o 8 1 2 95.64 98.25 6.66 o 9 1 2 844.87 850.74 15.80 o 10 1 2 16.40 18.81 7.19 o 11 1 2 448.82 443.15 13.63 o 12 1 2 42.51 34.86 8.11 o -12 2 2 86.50 83.80 8.62 o -11 2 2 32.69 49.77 9.63 o -10 2 2 398.31 402.81 9.15 o -9 2 2 4.40 19.00 7.59 o -8 2 2 1053.70 1028.86 11.88 o -7 2 2 232.59 243.53 8.79 o -6 2 2 1468.42 1464.36 21.04 o -5 2 2 22.99 29.12 8.79 o -4 2 2 7817.36 7960.50 47.17 o -3 2 2 743.18 753.05 14.24 o -2 2 2 7753.14 8044.34 74.66 o -1 2 2 1036.15 1193.49 15.48 o 0 2 2 2551.03 2463.20 17.51 o 1 2 2 687.45 693.06 12.48 o 2 2 2 9803.57 9955.85 139.29 o 3 2 2 10.57 30.81 9.55 o 4 2 2 2371.80 2319.41 46.57 o 5 2 2 0.26 -5.12 6.66 o 6 2 2 856.79 919.67 28.37 o 7 2 2 128.55 119.22 7.79 o 8 2 2 2030.36 2034.88 30.23 o 9 2 2 37.22 47.36 8.37 o 10 2 2 578.06 622.09 12.15 o 11 2 2 0.14 -7.76 7.76 o -11 3 2 135.46 139.69 9.86 o -10 3 2 6.60 18.59 7.89 o -9 3 2 820.03 828.81 15.82 o -8 3 2 228.75 242.33 11.41 o -7 3 2 1391.14 1359.80 33.97 o -6 3 2 247.17 252.89 9.41 o -5 3 2 711.00 749.76 13.49 o -4 3 2 20.93 25.31 9.34 o -3 3 2 4977.79 5194.42 69.43 o -2 3 2 679.56 696.53 11.06 o -1 3 2 512.03 475.11 10.70 o 0 3 2 77.42 105.71 9.84 o 1 3 2 7076.78 7189.67 47.30 o 2 3 2 44.74 62.87 8.90 o 3 3 2 2534.24 2598.18 27.97 o 4 3 2 203.04 215.78 7.44 o 5 3 2 2080.80 2047.86 49.77 o 6 3 2 0.07 0.27 7.73 o 7 3 2 631.76 661.53 18.39 o 8 3 2 6.55 22.39 7.84 o 9 3 2 507.19 487.94 7.66 o 10 3 2 38.31 55.69 8.12 o 11 3 2 156.77 124.34 7.82 o -10 4 2 336.83 312.55 9.41 o -9 4 2 46.65 43.67 8.09 o -8 4 2 253.38 249.58 7.79 o -7 4 2 79.04 85.47 7.73 o -6 4 2 1336.53 1374.84 25.70 o -5 4 2 20.86 25.59 9.04 o -4 4 2 262.25 277.99 9.40 o -3 4 2 96.47 106.92 9.56 o -2 4 2 1390.69 1462.26 20.61 o -1 4 2 484.85 522.53 9.38 o 0 4 2 2669.89 2705.19 14.74 o 1 4 2 18.28 23.12 7.04 o 2 4 2 492.19 524.60 10.35 o 3 4 2 53.33 72.38 8.26 o 4 4 2 2251.21 2339.87 34.75 o 5 4 2 0.09 -3.68 8.74 o 6 4 2 515.04 537.00 18.76 o 7 4 2 40.96 56.72 8.42 o 8 4 2 408.27 412.74 18.71 o 9 4 2 11.94 6.75 7.61 o 10 4 2 47.92 32.00 8.09 o -9 5 2 22.48 33.87 8.44 o -8 5 2 17.30 23.39 9.41 o -7 5 2 269.92 265.36 8.04 o -6 5 2 9.48 21.64 7.85 o -5 5 2 334.04 337.86 15.59 o -4 5 2 130.55 154.47 10.00 o -3 5 2 948.51 1014.64 23.48 o -2 5 2 19.26 19.42 7.55 o -1 5 2 545.99 599.79 13.14 o 0 5 2 85.14 92.22 7.13 o 1 5 2 987.67 985.41 16.62 o 2 5 2 92.24 99.22 7.24 o 3 5 2 11.43 10.08 9.03 o 4 5 2 3.85 7.12 8.51 o 5 5 2 779.26 809.42 19.30 o 6 5 2 5.81 16.53 7.86 o 7 5 2 139.66 144.48 9.75 o 8 5 2 0.20 1.30 8.39 o -7 6 2 0.44 21.95 11.13 o -6 6 2 65.76 61.62 7.89 o -5 6 2 372.30 377.49 13.32 o -4 6 2 329.61 340.24 10.85 o -3 6 2 0.81 2.20 7.18 o -2 6 2 147.19 151.05 7.53 o -1 6 2 5.31 10.20 8.26 o 0 6 2 164.44 181.65 8.81 o 1 6 2 10.50 29.17 7.59 o 2 6 2 241.08 271.38 8.85 o 3 6 2 1.55 7.33 7.84 o 4 6 2 85.34 102.69 8.10 o 5 6 2 22.61 23.84 9.71 o 6 6 2 81.81 63.53 10.36 o -3 7 2 3.49 8.20 8.83 o -2 7 2 12.88 12.16 7.87 o -1 7 2 87.95 88.44 8.64 o 0 7 2 6.87 16.17 8.30 o 1 7 2 7.46 17.44 7.43 o 2 7 2 6.37 9.68 8.62 o -13 0 3 40.65 52.23 11.40 o -11 0 3 50.34 57.15 12.03 o -9 0 3 35.03 36.87 9.91 o -7 0 3 972.82 988.81 27.67 o -5 0 3 901.10 783.19 14.88 o -3 0 3 1169.90 1010.09 32.24 o -1 0 3 736.01 689.36 34.24 o 1 0 3 60.66 54.80 15.10 o 3 0 3 109.08 102.46 10.12 o 5 0 3 276.06 248.54 14.95 o 7 0 3 44.92 69.98 9.98 o 9 0 3 98.57 116.40 10.30 o 11 0 3 3.39 -0.47 10.77 o -13 1 3 1.43 -5.28 15.99 o -12 1 3 72.12 76.00 7.87 o -11 1 3 49.32 55.13 7.94 o -10 1 3 88.08 86.70 7.30 o -9 1 3 36.36 44.10 7.46 o -8 1 3 367.99 343.92 7.57 o -7 1 3 97.40 95.06 8.73 o -6 1 3 165.54 158.79 9.25 o -5 1 3 2.86 11.92 9.43 o -4 1 3 627.58 546.63 12.74 o -3 1 3 1456.10 1465.79 15.96 o -2 1 3 987.22 950.27 17.18 o -1 1 3 769.80 758.87 15.42 o 0 1 3 963.18 900.99 15.71 o 1 1 3 38.33 39.01 12.37 o 2 1 3 507.71 483.74 10.33 o 3 1 3 213.68 203.82 8.60 o 4 1 3 76.46 57.73 7.28 o 5 1 3 18.12 18.80 6.65 o 6 1 3 208.87 217.82 7.33 o 7 1 3 9.37 7.55 6.36 o 8 1 3 1.72 5.49 7.51 o 9 1 3 25.34 29.17 7.86 o 10 1 3 63.81 65.24 7.58 o 11 1 3 44.24 41.50 8.33 o -12 2 3 0.54 12.93 9.81 o -11 2 3 96.20 95.78 10.31 o -10 2 3 97.44 108.52 9.22 o -9 2 3 255.97 249.62 11.26 o -8 2 3 220.43 220.33 8.42 o -7 2 3 61.87 65.72 7.77 o -6 2 3 87.23 99.73 9.68 o -5 2 3 46.73 53.63 11.90 o -4 2 3 576.71 541.87 12.71 o -3 2 3 531.82 512.33 10.89 o -2 2 3 196.29 198.22 9.95 o -1 2 3 519.46 494.07 12.32 o 0 2 3 396.28 383.93 12.67 o 1 2 3 854.14 834.24 20.66 o 2 2 3 1858.27 1801.73 42.28 o 3 2 3 384.58 379.17 11.15 o 4 2 3 279.63 274.81 9.41 o 5 2 3 93.47 90.69 6.97 o 6 2 3 80.69 68.66 7.25 o 7 2 3 19.83 17.11 7.81 o 8 2 3 240.08 249.89 9.29 o 9 2 3 8.91 19.82 7.23 o 10 2 3 34.88 34.25 8.02 o 11 2 3 0.07 3.03 9.16 o -11 3 3 120.75 133.83 13.60 o -10 3 3 45.74 51.55 7.51 o -9 3 3 94.51 111.11 8.67 o -8 3 3 14.82 29.59 8.21 o -7 3 3 612.08 584.62 10.86 o -6 3 3 427.65 398.55 15.01 o -5 3 3 245.68 245.54 9.62 o -4 3 3 446.03 444.07 11.77 o -3 3 3 573.74 589.27 10.40 o -2 3 3 8.14 14.36 9.67 o -1 3 3 267.81 254.80 9.55 o 0 3 3 76.60 83.14 8.41 o 1 3 3 1303.89 1362.03 17.46 o 2 3 3 230.24 243.06 9.15 o 3 3 3 861.41 854.95 9.56 o 4 3 3 138.55 132.36 6.98 o 5 3 3 337.89 338.38 10.32 o 6 3 3 30.44 38.09 7.78 o 7 3 3 465.47 470.55 16.30 o 8 3 3 37.71 31.63 8.27 o 9 3 3 81.20 90.23 8.84 o 10 3 3 6.98 13.56 8.56 o -10 4 3 68.33 57.76 7.76 o -9 4 3 7.94 11.38 8.50 o -8 4 3 49.12 70.43 8.19 o -7 4 3 29.51 43.84 9.05 o -6 4 3 485.53 487.75 12.82 o -5 4 3 443.14 430.64 13.84 o -4 4 3 544.85 538.37 9.24 o -3 4 3 13.62 21.04 9.22 o -2 4 3 1255.55 1258.10 15.00 o -1 4 3 27.95 26.95 8.11 o 0 4 3 1070.26 1067.25 13.34 o 1 4 3 112.06 114.07 7.25 o 2 4 3 203.92 227.61 12.78 o 3 4 3 3.75 15.35 7.66 o 4 4 3 642.01 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