#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:40 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180798 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012941.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_2012941_Fobs loop_ _publ_author_name 'Ruschewitz, Uwe' 'Pantenburg, Ingo' _publ_section_title ; [Cd{C~2~(COO)~2~}(H~2~O)~3~]·H~2~O, the first cadmium salt of acetylenedicarboxylic acid ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m483 _journal_page_last m484 _journal_volume 58 _journal_year 2002 _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 99.811 _cell_angle_gamma 90.000 _cell_length_a 6.8195 _cell_length_b 7.9528 _cell_length_c 16.3870 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file jz1517Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cdadc in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.53 _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 2247.01 2053.68 42.29 o 4 0 0 571.49 578.70 19.73 o 6 0 0 4404.15 4335.73 151.60 o 8 0 0 1668.66 1746.92 98.31 o 1 1 0 4002.42 3900.25 28.64 o 2 1 0 12326.91 12521.07 50.23 o 3 1 0 17397.70 16969.89 101.55 o 4 1 0 358.74 340.72 14.41 o 5 1 0 3708.75 3805.00 42.10 o 6 1 0 131.12 137.89 13.55 o 7 1 0 1202.95 1226.23 46.27 o 8 1 0 79.16 78.56 15.13 o 0 2 0 14626.50 14172.17 178.02 o 1 2 0 2.77 49.64 19.10 o 2 2 0 8839.09 8396.58 65.64 o 3 2 0 272.50 258.29 14.81 o 4 2 0 309.71 310.28 14.64 o 5 2 0 28.91 40.40 13.91 o 6 2 0 995.84 1036.91 17.49 o 7 2 0 50.45 43.47 16.04 o 8 2 0 1718.99 1773.04 72.43 o 1 3 0 8145.97 8275.72 57.98 o 2 3 0 195.28 196.45 16.56 o 3 3 0 4386.16 4285.04 52.53 o 4 3 0 37.66 45.81 14.48 o 5 3 0 6952.28 7188.73 96.29 o 6 3 0 4.49 9.89 14.42 o 7 3 0 1206.14 1267.68 31.32 o 8 3 0 6.05 16.57 16.07 o 0 4 0 15585.02 15530.01 218.85 o 1 4 0 1418.18 1455.96 16.30 o 2 4 0 7210.33 7009.23 90.33 o 3 4 0 6.54 6.10 14.34 o 4 4 0 79.94 79.31 13.85 o 5 4 0 473.15 484.82 14.93 o 6 4 0 1107.05 1105.14 36.72 o 7 4 0 11.20 15.51 15.32 o 1 5 0 1365.71 1382.50 16.85 o 2 5 0 193.61 202.87 13.64 o 3 5 0 12074.61 12138.24 111.91 o 4 5 0 312.69 334.84 14.15 o 5 5 0 3910.21 4171.17 65.28 o 6 5 0 57.78 55.94 15.03 o 7 5 0 280.30 301.70 16.92 o 0 6 0 12001.66 11928.45 129.80 o 1 6 0 179.09 224.90 13.47 o 2 6 0 3942.70 3956.51 30.37 o 3 6 0 188.01 193.38 15.17 o 4 6 0 16.70 24.46 14.35 o 5 6 0 74.90 75.85 15.25 o 6 6 0 781.89 768.45 26.50 o 1 7 0 1223.82 1258.65 15.90 o 2 7 0 147.22 167.95 16.00 o 3 7 0 3308.23 3378.51 46.55 o 4 7 0 44.22 37.15 14.06 o 5 7 0 2364.33 2343.10 85.05 o 6 7 0 8.40 23.76 15.59 o 0 8 0 3175.91 3205.14 147.67 o 1 8 0 403.20 426.46 14.25 o 2 8 0 3081.48 3061.19 61.92 o 3 8 0 3.06 4.58 16.41 o 4 8 0 12.57 12.06 14.62 o 5 8 0 214.91 187.98 15.61 o 1 9 0 982.63 947.57 37.25 o 2 9 0 500.53 484.27 15.90 o 3 9 0 3268.44 3213.62 111.95 o 0 10 0 2725.58 2459.78 207.86 o 1 10 0 18.96 18.44 18.65 o -7 0 1 4000.56 4264.09 88.21 o -5 0 1 2800.38 2814.17 38.47 o -3 0 1 2618.18 2497.70 30.22 o -1 0 1 6601.26 6465.51 95.24 o 1 0 1 34512.83 37694.50 390.06 o 3 0 1 6551.80 5969.13 178.23 o 5 0 1 2851.35 2846.24 44.80 o 7 0 1 544.31 573.59 22.17 o -8 1 1 619.61 580.00 36.93 o -7 1 1 6.72 1.40 14.45 o -6 1 1 48.98 49.73 13.34 o -5 1 1 564.13 570.38 15.66 o -4 1 1 5108.36 4898.31 53.29 o -3 1 1 467.27 465.86 15.77 o -2 1 1 46453.56 49215.53 478.60 o -1 1 1 68.28 56.76 24.30 o 0 1 1 12140.83 12652.12 124.27 o 1 1 1 67.08 195.03 26.78 o 2 1 1 3.37 30.95 14.95 o 3 1 1 275.94 244.80 14.36 o 4 1 1 9926.52 9681.50 118.88 o 5 1 1 112.47 138.47 17.26 o 6 1 1 4063.66 4212.38 43.55 o 7 1 1 1.92 -4.37 13.27 o 8 1 1 1102.34 1086.75 42.11 o -8 2 1 23.66 18.09 17.14 o -7 2 1 1458.07 1530.59 57.51 o -6 2 1 89.25 81.75 15.82 o -5 2 1 4262.45 4294.55 46.40 o -4 2 1 310.33 482.78 19.82 o -3 2 1 3826.39 3671.09 61.02 o -2 2 1 95.19 103.43 17.47 o -1 2 1 2318.49 2142.58 21.40 o 0 2 1 31.49 31.31 19.11 o 1 2 1 14520.03 14163.83 98.94 o 2 2 1 595.33 618.38 15.59 o 3 2 1 17794.09 17618.04 110.63 o 4 2 1 618.78 601.34 18.31 o 5 2 1 2139.70 2151.29 27.31 o 6 2 1 610.83 637.08 19.27 o 7 2 1 276.68 276.88 19.57 o 8 2 1 16.73 5.00 15.38 o -8 3 1 543.12 512.88 26.76 o -7 3 1 176.81 171.86 16.01 o -6 3 1 696.22 677.44 22.56 o -5 3 1 169.42 192.13 14.24 o -4 3 1 3835.48 3852.51 39.05 o -3 3 1 1026.09 1030.80 16.52 o -2 3 1 24483.86 24511.06 171.89 o -1 3 1 1790.15 1807.02 19.56 o 0 3 1 2342.41 2072.40 21.89 o 1 3 1 5019.64 5204.95 68.04 o 2 3 1 1069.72 1044.33 14.85 o 3 3 1 366.66 387.54 13.70 o 4 3 1 1004.30 1024.77 13.72 o 5 3 1 74.94 68.41 14.80 o 6 3 1 3389.67 3418.87 54.92 o 7 3 1 4.34 4.10 14.56 o 8 3 1 1014.53 950.30 59.69 o -7 4 1 2206.93 2280.98 90.75 o -6 4 1 11.01 29.39 16.63 o -5 4 1 6961.06 7037.58 164.90 o -4 4 1 600.75 633.63 14.57 o -3 4 1 587.19 590.08 15.18 o -2 4 1 164.32 157.36 15.20 o -1 4 1 7373.86 7267.89 42.57 o 0 4 1 30.46 41.45 14.07 o 1 4 1 20473.53 20475.09 136.99 o 2 4 1 513.64 516.14 14.87 o 3 4 1 3421.27 3428.24 30.15 o 4 4 1 224.06 243.98 13.67 o 5 4 1 1018.26 1069.62 16.22 o 6 4 1 10.83 18.52 17.34 o 7 4 1 47.07 60.01 16.64 o -7 5 1 6.80 5.52 18.69 o -6 5 1 14.69 28.47 15.07 o -5 5 1 3.07 4.96 14.55 o -4 5 1 4140.91 4244.65 49.22 o -3 5 1 18.89 39.41 15.12 o -2 5 1 15415.76 15361.19 62.85 o -1 5 1 130.36 177.74 15.73 o 0 5 1 4166.73 4157.37 30.71 o 1 5 1 715.57 735.94 15.63 o 2 5 1 13.46 39.36 15.57 o 3 5 1 627.77 621.79 15.30 o 4 5 1 2454.64 2526.59 29.24 o 5 5 1 27.34 24.84 13.55 o 6 5 1 3309.52 3466.33 101.86 o 7 5 1 34.68 39.29 16.50 o -6 6 1 32.98 36.11 14.96 o -5 6 1 2160.00 2195.89 28.42 o -4 6 1 128.26 139.52 12.83 o -3 6 1 1348.92 1358.90 14.10 o -2 6 1 1456.73 1456.24 16.91 o -1 6 1 2563.51 2606.39 32.66 o 0 6 1 279.29 286.99 15.64 o 1 6 1 10040.74 10067.69 106.01 o 2 6 1 208.88 209.24 14.18 o 3 6 1 4824.68 4944.30 34.08 o 4 6 1 67.19 65.02 14.89 o 5 6 1 598.48 579.60 15.85 o 6 6 1 1.60 26.61 17.74 o -6 7 1 15.70 25.92 15.73 o -5 7 1 4.14 27.27 13.89 o -4 7 1 1724.28 1789.99 29.50 o -3 7 1 196.55 202.18 15.47 o -2 7 1 2735.00 2769.29 29.62 o -1 7 1 88.69 115.43 14.01 o 0 7 1 9698.58 9886.59 108.45 o 1 7 1 4.34 69.04 13.61 o 2 7 1 21.24 27.93 15.20 o 3 7 1 6.62 20.89 13.56 o 4 7 1 1348.33 1345.32 33.86 o 5 7 1 88.83 89.93 15.60 o 6 7 1 2892.28 2867.97 100.68 o -5 8 1 1694.87 1596.48 107.68 o -4 8 1 182.57 165.53 16.54 o -3 8 1 299.98 303.16 15.70 o -2 8 1 590.56 587.06 14.50 o -1 8 1 1533.86 1536.91 33.08 o 0 8 1 262.40 272.56 16.71 o 1 8 1 3627.45 3687.38 64.36 o 2 8 1 16.71 20.47 14.45 o 3 8 1 3692.67 3680.27 113.72 o 4 8 1 102.75 104.02 15.02 o 5 8 1 233.02 244.49 16.83 o -4 9 1 2527.64 2317.48 138.38 o -3 9 1 4.28 7.01 18.07 o -2 9 1 2628.03 2569.50 79.99 o -1 9 1 689.97 681.49 23.65 o 0 9 1 891.88 901.23 30.88 o 1 9 1 17.05 21.11 15.70 o 2 9 1 113.79 122.02 16.19 o 3 9 1 0.20 3.35 15.38 o -1 10 1 220.73 202.72 17.32 o 0 10 1 292.81 268.43 17.55 o 1 10 1 3055.80 2978.04 110.73 o -8 0 2 222.80 197.81 23.95 o -6 0 2 3216.65 3379.71 72.93 o -4 0 2 10987.88 10831.79 81.71 o -2 0 2 763.57 670.36 29.65 o 0 0 2 563.77 566.95 49.86 o 2 0 2 2600.72 2392.02 29.12 o 4 0 2 9877.68 9440.51 49.80 o 6 0 2 5008.21 5030.67 144.28 o 8 0 2 6.66 0.61 21.90 o -8 1 2 4.26 5.09 14.75 o -7 1 2 2056.59 2103.47 63.82 o -6 1 2 4.86 39.04 13.52 o -5 1 2 724.85 732.67 16.70 o -4 1 2 1572.95 1517.55 20.51 o -3 1 2 5441.45 5173.58 33.98 o -2 1 2 12172.90 12482.98 109.66 o -1 1 2 24830.16 25460.07 312.29 o 0 1 2 1.75 -8.99 23.27 o 1 1 2 17248.32 17044.34 149.27 o 2 1 2 54.06 49.70 18.48 o 3 1 2 4812.91 4605.68 38.41 o 4 1 2 1299.03 1277.57 15.72 o 5 1 2 748.48 780.04 16.20 o 6 1 2 12.98 36.25 13.14 o 7 1 2 3423.07 3585.28 118.63 o 8 1 2 71.70 53.82 14.72 o -8 2 2 115.73 92.87 17.19 o -7 2 2 0.40 -1.01 14.88 o -6 2 2 2329.29 2387.96 31.82 o -5 2 2 107.04 107.50 15.98 o -4 2 2 23547.85 24137.21 224.34 o -3 2 2 55.96 72.46 14.90 o -2 2 2 5049.74 4774.57 35.80 o -1 2 2 2625.72 2449.85 24.70 o 0 2 2 5200.28 5065.22 36.57 o 1 2 2 7351.42 7398.86 58.55 o 2 2 2 17069.51 17287.52 91.12 o 3 2 2 354.80 367.58 15.58 o 4 2 2 6602.23 6398.98 32.43 o 5 2 2 27.40 30.95 13.22 o 6 2 2 2066.92 2088.51 47.80 o 7 2 2 0.52 -1.33 15.07 o 8 2 2 1.13 -0.71 17.03 o -8 3 2 24.69 24.76 15.49 o -7 3 2 1608.38 1613.86 47.94 o -6 3 2 108.19 166.76 16.26 o -5 3 2 656.12 648.50 17.22 o -4 3 2 296.63 309.91 13.52 o -3 3 2 2082.30 2047.00 22.40 o -2 3 2 357.32 369.26 14.42 o -1 3 2 30100.79 29998.72 241.03 o 0 3 2 308.96 302.23 16.84 o 1 3 2 13537.43 12976.45 111.78 o 2 3 2 42.42 46.54 13.92 o 3 3 2 1397.90 1320.99 15.88 o 4 3 2 247.51 276.48 14.29 o 5 3 2 848.92 880.17 14.10 o 6 3 2 150.48 169.45 13.34 o 7 3 2 1495.16 1496.61 69.38 o 8 3 2 3.17 23.41 17.80 o -7 4 2 32.21 28.33 17.54 o -6 4 2 2850.77 2907.24 57.94 o -5 4 2 0.09 6.19 13.65 o -4 4 2 6207.76 6363.26 68.69 o -3 4 2 662.56 632.88 17.65 o -2 4 2 5536.96 5393.14 64.61 o -1 4 2 2064.47 2126.17 29.36 o 0 4 2 408.66 431.06 14.97 o 1 4 2 121.69 208.00 14.50 o 2 4 2 8232.39 8040.27 50.07 o 3 4 2 51.39 50.95 13.16 o 4 4 2 4796.75 4958.17 32.15 o 5 4 2 50.36 51.40 14.91 o 6 4 2 2228.30 2262.35 59.51 o 7 4 2 46.44 38.81 15.28 o -7 5 2 722.42 669.06 32.54 o -6 5 2 54.15 70.95 14.74 o -5 5 2 331.25 344.81 15.82 o -4 5 2 445.57 460.49 16.38 o -3 5 2 2949.04 2958.92 21.95 o -2 5 2 6.23 12.14 14.34 o -1 5 2 11504.98 11406.07 83.30 o 0 5 2 1030.69 1017.72 15.91 o 1 5 2 6284.53 6252.87 37.45 o 2 5 2 229.32 224.61 12.71 o 3 5 2 1186.40 1171.14 15.65 o 4 5 2 260.17 278.15 14.38 o 5 5 2 670.64 684.88 14.95 o 6 5 2 372.98 401.24 18.11 o 7 5 2 1597.89 1534.16 81.90 o -7 6 2 6.56 9.79 20.56 o -6 6 2 757.48 772.91 30.82 o -5 6 2 331.13 341.28 16.26 o -4 6 2 4040.26 4119.01 57.47 o -3 6 2 290.19 298.73 13.96 o -2 6 2 7739.18 7586.90 82.34 o -1 6 2 6.06 99.02 15.36 o 0 6 2 1.89 12.29 12.80 o 1 6 2 558.00 598.80 14.20 o 2 6 2 2843.86 2846.19 25.22 o 3 6 2 3.59 4.62 13.50 o 4 6 2 8368.48 8566.62 130.82 o 5 6 2 104.07 108.26 15.17 o 6 6 2 1696.41 1641.93 72.73 o -6 7 2 22.53 41.90 16.00 o -5 7 2 78.20 59.17 16.39 o -4 7 2 41.35 45.58 16.28 o -3 7 2 1736.14 1783.54 30.29 o -2 7 2 1316.02 1280.36 23.44 o -1 7 2 8854.83 8804.91 95.04 o 0 7 2 100.09 99.88 12.90 o 1 7 2 5104.29 5209.11 53.08 o 2 7 2 69.00 64.03 12.97 o 3 7 2 66.98 80.18 13.95 o 4 7 2 0.07 12.24 13.81 o 5 7 2 161.21 156.75 16.28 o 6 7 2 66.29 77.53 19.23 o -5 8 2 14.34 3.33 19.05 o -4 8 2 3255.82 3055.26 171.28 o -3 8 2 50.52 57.21 15.75 o -2 8 2 1330.28 1357.52 35.65 o -1 8 2 5.53 39.09 14.45 o 0 8 2 659.20 644.74 29.41 o 1 8 2 20.52 35.96 15.00 o 2 8 2 849.22 858.05 17.49 o 3 8 2 12.46 8.45 14.37 o 4 8 2 3782.57 3619.25 130.18 o 5 8 2 220.46 220.63 17.37 o -4 9 2 16.48 20.78 17.30 o -3 9 2 1106.51 1000.42 40.84 o -2 9 2 97.62 94.55 15.14 o -1 9 2 2301.64 2259.30 83.22 o 0 9 2 352.58 354.80 17.08 o 1 9 2 1757.85 1778.95 52.52 o 2 9 2 5.07 6.71 15.07 o 3 9 2 799.60 745.71 27.73 o -1 10 2 134.28 108.70 19.21 o 0 10 2 104.00 81.56 17.17 o 1 10 2 195.76 180.78 17.41 o -7 0 3 685.08 681.25 41.45 o -5 0 3 1244.53 1248.78 23.07 o -3 0 3 20089.63 19545.27 197.20 o -1 0 3 38871.82 41223.10 1654.13 o 1 0 3 7397.17 7202.30 50.68 o 3 0 3 5115.41 4894.65 113.91 o 5 0 3 7080.69 6963.31 88.80 o 7 0 3 3193.03 3352.22 92.77 o -8 1 3 1215.42 1140.68 59.19 o -7 1 3 18.80 20.30 14.71 o -6 1 3 4485.14 4669.94 58.25 o -5 1 3 69.36 78.28 15.95 o -4 1 3 2429.95 2336.99 17.18 o -3 1 3 1885.40 1905.29 18.07 o -2 1 3 746.18 628.23 20.18 o -1 1 3 1223.08 1251.91 28.56 o 0 1 3 20142.88 20635.75 233.52 o 1 1 3 3301.25 3190.06 23.86 o 2 1 3 3952.14 3458.99 32.85 o 3 1 3 28.68 24.69 13.46 o 4 1 3 9379.45 9212.59 77.31 o 5 1 3 104.89 84.81 12.88 o 6 1 3 10.59 15.80 13.13 o 7 1 3 28.70 28.59 15.45 o 8 1 3 670.34 625.36 38.57 o -8 2 3 122.20 100.03 16.17 o -7 2 3 62.72 76.18 16.30 o -6 2 3 4.55 12.42 15.38 o -5 2 3 2454.86 2486.94 24.82 o -4 2 3 344.75 366.06 16.39 o -3 2 3 28598.33 29193.11 159.29 o -2 2 3 840.72 888.49 18.44 o -1 2 3 8431.92 7864.90 76.06 o 0 2 3 597.76 573.34 20.60 o 1 2 3 324.17 291.44 17.10 o 2 2 3 506.52 592.02 14.48 o 3 2 3 2042.49 1874.23 42.62 o 4 2 3 785.95 780.74 15.51 o 5 2 3 5652.12 5749.47 70.45 o 6 2 3 51.62 55.97 15.71 o 7 2 3 2513.61 2463.54 121.04 o 8 2 3 66.21 68.96 14.78 o -8 3 3 1306.99 1320.95 55.95 o -7 3 3 0.05 1.01 16.61 o -6 3 3 7839.50 8034.73 128.11 o -5 3 3 27.24 45.66 14.32 o -4 3 3 2011.29 2021.35 28.05 o -3 3 3 16.59 21.88 16.10 o -2 3 3 2699.63 2609.33 19.64 o -1 3 3 1256.37 1300.91 19.57 o 0 3 3 17790.36 18946.31 188.50 o 1 3 3 71.67 91.40 13.59 o 2 3 3 16869.58 16507.09 112.64 o 3 3 3 472.00 448.98 13.71 o 4 3 3 2951.36 2844.64 26.38 o 5 3 3 0.00 -1.07 14.45 o 6 3 3 161.85 169.22 15.07 o 7 3 3 1.87 -4.87 14.01 o -8 4 3 168.29 118.66 17.85 o -7 4 3 6.85 2.55 15.93 o -6 4 3 680.90 721.77 20.45 o -5 4 3 1991.58 1977.50 48.05 o -4 4 3 8.30 14.52 14.89 o -3 4 3 5353.05 5305.53 40.46 o -2 4 3 4.36 11.92 15.45 o -1 4 3 11891.38 11458.95 122.04 o 0 4 3 400.04 409.03 15.41 o 1 4 3 1823.31 1760.53 15.54 o 2 4 3 1748.36 1789.49 15.59 o 3 4 3 501.44 493.51 14.86 o 4 4 3 416.14 440.03 13.08 o 5 4 3 5697.92 5964.89 123.90 o 6 4 3 27.63 21.98 14.96 o 7 4 3 1638.92 1658.06 49.45 o -7 5 3 131.11 115.45 17.64 o -6 5 3 1319.14 1383.32 42.34 o -5 5 3 126.49 135.84 16.21 o -4 5 3 4049.47 4032.69 54.71 o -3 5 3 65.87 54.48 15.15 o -2 5 3 198.63 198.87 15.76 o -1 5 3 1726.76 1673.61 21.02 o 0 5 3 2597.48 2522.37 27.30 o 1 5 3 5.44 11.88 13.59 o 2 5 3 13722.77 13721.05 79.85 o 3 5 3 3.24 0.66 15.45 o 4 5 3 4327.46 4445.73 57.02 o 5 5 3 6.84 6.32 13.35 o 6 5 3 11.44 43.05 17.39 o 7 5 3 51.38 54.01 16.20 o -7 6 3 37.40 25.05 19.95 o -6 6 3 57.61 58.00 16.16 o -5 6 3 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