#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013232.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_2013232_Fobs loop_ _publ_author_name 'Felcman, Judith' 'Howie, R. Alan' 'de Miranda, Jussara Lopes' 'Skakle, Janet M. S.' 'Wardell, James L.' _publ_section_title ; The nitrate dihydrate of an aquadicopper(II) complex cation with guanidinoacetic acid and a novel trianionic disubstituted guanidine as ligands at 120K ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m103 _journal_page_last m106 _journal_volume 59 _journal_year 2003 _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 90.030 _cell_angle_gamma 90.000 _cell_length_a 15.2979 _cell_length_b 13.0020 _cell_length_c 17.7821 _exptl_crystal_F_000 2224.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file tr1052IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 421.31 _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 3 0 0 2.84 99.84 33.38 o 4 0 0 4464.48 4516.52 90.24 o 5 0 0 37.56 66.46 23.50 o 6 0 0 87397.97 87838.73 1865.69 o 7 0 0 219.69 189.60 18.97 o 8 0 0 56933.31 57006.75 1330.20 o 9 0 0 120.88 92.46 24.92 o 10 0 0 17173.81 18063.43 418.68 o 11 0 0 48.16 66.06 31.14 o 12 0 0 11587.58 12776.71 373.18 o 13 0 0 22.53 13.23 22.05 o 14 0 0 4020.78 4345.90 139.13 o 15 0 0 588.96 492.81 39.78 o 16 0 0 1693.31 1548.25 131.31 o 17 0 0 142.36 148.85 46.78 o 18 0 0 20351.96 20899.07 1720.09 o 19 0 0 0.02 33.08 66.16 o 2 1 0 3871.77 3736.16 64.25 o 4 1 0 61735.12 60743.41 991.30 o 5 1 0 0.70 -16.61 23.50 o 6 1 0 219.28 581.95 16.64 o 7 1 0 0.91 -4.73 12.52 o 8 1 0 43735.44 44352.21 720.22 o 9 1 0 13.55 0.00 12.52 o 10 1 0 25052.98 25426.55 438.45 o 11 1 0 199.27 191.44 17.30 o 12 1 0 726.60 755.05 31.78 o 13 1 0 68.95 59.63 15.92 o 14 1 0 166.59 175.44 22.05 o 15 1 0 149.89 181.83 28.35 o 16 1 0 598.40 496.30 54.35 o 17 1 0 94.52 99.13 38.20 o 18 1 0 1108.91 1076.66 76.51 o 19 1 0 152.60 115.93 46.78 o 0 2 0 6581.77 5649.55 165.56 o 2 2 0 1926.51 1910.40 34.52 o 3 2 0 2549.59 2334.29 37.80 o 4 2 0 153.74 154.26 15.37 o 5 2 0 2385.68 2255.06 40.24 o 6 2 0 6913.55 6912.74 104.71 o 7 2 0 54.47 106.72 12.54 o 8 2 0 883.88 868.74 20.94 o 9 2 0 360.29 343.00 13.25 o 10 2 0 64.69 79.20 15.79 o 11 2 0 4.04 16.56 13.52 o 12 2 0 101.94 117.87 14.46 o 13 2 0 1.24 16.56 14.81 o 14 2 0 1819.25 1791.71 48.17 o 15 2 0 304.57 243.42 23.04 o 16 2 0 1165.92 1006.90 54.35 o 17 2 0 214.22 99.49 38.31 o 18 2 0 398.45 307.83 42.42 o 19 2 0 79.74 72.94 132.77 o 1 3 0 6092.52 5444.33 124.86 o 2 3 0 2956.85 3224.93 65.04 o 3 3 0 13.45 66.86 19.21 o 4 3 0 95398.57 88361.71 1581.03 o 5 3 0 1391.29 1247.18 23.55 o 6 3 0 265.09 424.37 12.57 o 7 3 0 99.09 107.80 12.57 o 8 3 0 44911.34 44519.51 683.75 o 9 3 0 165.49 203.04 13.63 o 10 3 0 28924.23 29200.26 455.45 o 11 3 0 611.42 586.22 22.88 o 12 3 0 1918.20 1885.26 43.89 o 13 3 0 1814.24 1723.49 48.22 o 14 3 0 2660.56 2565.29 62.23 o 15 3 0 22.51 60.10 22.21 o 16 3 0 69.97 41.40 27.03 o 17 3 0 301.75 298.98 39.64 o 18 3 0 1255.27 1212.34 197.13 o 19 3 0 2.39 92.95 55.39 o 1 4 0 12361.52 12035.33 241.66 o 2 4 0 689.80 672.10 16.84 o 3 4 0 68.71 95.55 16.76 o 4 4 0 2347.70 1999.80 47.51 o 5 4 0 638.77 626.33 12.62 o 6 4 0 64361.43 63293.91 959.98 o 7 4 0 149.29 195.38 13.77 o 8 4 0 24383.62 24996.89 361.24 o 9 4 0 468.37 496.71 16.56 o 10 4 0 6677.17 7012.83 119.63 o 11 4 0 362.96 331.42 15.22 o 12 4 0 5007.11 5241.71 99.44 o 13 4 0 0.30 33.20 17.31 o 14 4 0 4752.82 5112.32 125.39 o 15 4 0 152.91 128.09 31.51 o 16 4 0 1034.65 1099.97 62.36 o 17 4 0 0.19 -16.61 46.99 o 18 4 0 13363.53 13881.85 647.86 o 19 4 0 57.84 -16.61 49.92 o 1 5 0 26151.81 24456.24 521.00 o 2 5 0 704.15 740.23 80.99 o 3 5 0 1436.20 1232.70 30.12 o 4 5 0 22935.29 22918.50 459.97 o 5 5 0 1973.73 1871.48 43.79 o 6 5 0 323.42 295.42 14.05 o 7 5 0 1012.01 1045.41 21.05 o 8 5 0 6889.43 7076.09 112.87 o 9 5 0 50.05 183.02 24.59 o 10 5 0 12571.81 12960.84 227.82 o 11 5 0 55.53 79.43 13.31 o 12 5 0 4542.74 4684.52 101.12 o 13 5 0 2561.39 2483.37 62.31 o 14 5 0 92.50 66.64 18.54 o 15 5 0 2111.75 2013.35 70.75 o 16 5 0 541.80 569.12 54.45 o 17 5 0 1344.81 1062.19 76.97 o 18 5 0 519.05 500.77 55.62 o 0 6 0 34784.08 30023.09 838.28 o 1 6 0 194.13 408.75 28.91 o 2 6 0 105.97 193.54 32.13 o 3 6 0 10180.92 9598.38 217.27 o 4 6 0 2521.79 2355.75 56.00 o 5 6 0 3496.53 3240.51 58.44 o 6 6 0 9007.54 8601.43 148.51 o 7 6 0 451.23 427.88 19.27 o 8 6 0 3592.56 3611.62 65.36 o 9 6 0 4628.27 4620.37 79.89 o 10 6 0 1566.65 1493.77 30.89 o 11 6 0 9.56 23.77 12.60 o 12 6 0 822.21 848.48 26.31 o 13 6 0 424.85 450.50 18.50 o 14 6 0 3800.27 3767.72 140.19 o 15 6 0 427.96 401.08 38.66 o 16 6 0 2654.65 2568.47 127.61 o 17 6 0 451.17 412.44 55.62 o 18 6 0 966.20 814.92 80.23 o 1 7 0 4776.81 4779.42 159.44 o 2 7 0 7571.32 8183.07 178.63 o 3 7 0 1300.90 1429.55 66.14 o 4 7 0 65901.61 63787.49 1170.50 o 5 7 0 1082.94 1008.32 29.99 o 6 7 0 2067.73 2049.16 40.98 o 7 7 0 208.38 207.10 32.86 o 8 7 0 23404.28 24103.31 451.68 o 9 7 0 10.14 83.54 27.24 o 10 7 0 16234.45 16317.52 340.39 o 11 7 0 1169.35 1074.38 34.38 o 12 7 0 3090.72 3015.82 70.47 o 13 7 0 1655.12 1656.42 45.21 o 14 7 0 6204.83 6197.65 293.58 o 15 7 0 113.26 100.67 27.44 o 16 7 0 83.29 147.36 55.79 o 17 7 0 1026.72 1050.73 80.45 o 18 7 0 1001.99 1064.26 174.19 o 0 8 0 177503.22 170539.55 4823.97 o 1 8 0 17695.93 17474.26 341.08 o 2 8 0 199.14 219.11 16.77 o 3 8 0 723.97 740.30 33.49 o 4 8 0 1206.96 1234.83 33.68 o 5 8 0 2869.01 2858.43 62.33 o 6 8 0 16305.11 16199.47 299.76 o 7 8 0 85.33 56.78 15.76 o 8 8 0 3580.61 3753.87 76.52 o 9 8 0 2424.08 2300.00 61.62 o 10 8 0 539.41 546.61 28.62 o 11 8 0 1209.19 1154.29 40.99 o 12 8 0 409.46 444.58 33.49 o 13 8 0 24.36 69.29 34.46 o 14 8 0 2665.38 2754.55 152.47 o 15 8 0 151.94 100.45 47.31 o 16 8 0 874.95 887.16 71.03 o 17 8 0 512.32 452.50 71.03 o 1 9 0 21470.04 20982.86 476.19 o 2 9 0 258.84 424.90 25.40 o 3 9 0 550.20 506.02 33.49 o 4 9 0 877.65 991.15 30.02 o 5 9 0 3083.23 3048.65 67.83 o 6 9 0 1434.78 1263.51 30.70 o 7 9 0 621.72 550.36 25.90 o 8 9 0 117.96 109.76 17.27 o 9 9 0 4.87 66.84 25.09 o 10 9 0 1518.96 1590.43 44.45 o 11 9 0 509.13 506.16 29.51 o 12 9 0 5107.96 5067.78 169.34 o 13 9 0 4863.02 5210.12 254.44 o 14 9 0 39.50 83.64 47.31 o 15 9 0 3142.73 2921.66 184.85 o 16 9 0 223.93 241.36 55.85 o 0 10 0 18242.27 17914.35 545.98 o 1 10 0 116.84 220.79 33.86 o 2 10 0 1569.71 1680.39 53.27 o 3 10 0 6101.11 6065.25 161.39 o 4 10 0 1626.99 1548.79 47.15 o 5 10 0 1410.92 1451.47 41.82 o 6 10 0 1017.82 1023.98 30.25 o 7 10 0 1717.36 1649.44 55.50 o 8 10 0 3152.34 3324.86 90.37 o 9 10 0 8466.11 8869.03 237.38 o 10 10 0 3795.37 3661.55 123.66 o 11 10 0 187.05 216.17 77.14 o 12 10 0 809.72 756.56 146.12 o 13 10 0 1594.59 1475.13 104.77 o 14 10 0 683.70 519.49 71.03 o 15 10 0 85.69 134.06 47.31 o 16 10 0 1148.64 994.70 104.77 o 1 11 0 921.00 771.58 43.54 o 2 11 0 5361.80 5644.24 193.30 o 3 11 0 54.08 78.24 38.72 o 4 11 0 16832.42 17863.54 483.00 o 5 11 0 218.96 315.74 22.37 o 6 11 0 2738.42 2880.73 79.04 o 7 11 0 57.93 16.74 31.74 o 8 11 0 9220.55 9417.91 314.51 o 9 11 0 0.92 38.24 37.36 o 10 11 0 2884.43 2926.69 123.60 o 11 11 0 1491.51 1483.64 126.09 o 12 11 0 684.20 721.64 96.66 o 13 11 0 5.63 16.80 47.31 o 14 11 0 2097.28 1855.65 128.61 o 15 11 0 4.29 80.21 100.91 o 0 12 0 15856.88 15223.08 637.15 o 1 12 0 5653.80 5575.41 158.67 o 2 12 0 365.55 408.11 33.53 o 3 12 0 312.18 222.66 33.53 o 4 12 0 379.59 352.89 30.15 o 5 12 0 2642.42 2823.50 92.35 o 6 12 0 1803.13 1661.86 59.79 o 7 12 0 23.92 107.91 33.52 o 8 12 0 215.96 268.40 55.18 o 9 12 0 2195.56 2428.94 115.93 o 10 12 0 48.61 46.89 99.99 o 11 12 0 450.02 402.28 59.91 o 12 12 0 5.56 66.76 100.60 o 13 12 0 20.30 -13.41 55.67 o 1 13 0 5710.94 6391.97 282.02 o 2 13 0 211.67 214.85 55.95 o 3 13 0 122.98 167.31 38.66 o 4 13 0 249.62 312.33 37.98 o 5 13 0 1749.67 1983.51 78.33 o 6 13 0 808.17 773.73 62.05 o 7 13 0 1.83 24.99 27.11 o 8 13 0 366.34 374.40 115.17 o 9 13 0 114.56 200.59 47.21 o 10 13 0 149.92 261.01 51.29 o 11 13 0 524.50 423.66 70.92 o 12 13 0 2780.65 2273.00 165.44 o 0 14 0 3115.88 3492.69 302.26 o 1 14 0 20.53 33.38 67.22 o 2 14 0 1946.07 1935.83 82.57 o 3 14 0 2355.11 2276.69 115.99 o 4 14 0 214.03 162.74 27.75 o 5 14 0 744.17 784.59 57.63 o 6 14 0 90.39 66.53 55.02 o 7 14 0 540.96 519.47 70.92 o 8 14 0 1742.26 1775.41 118.34 o 9 14 0 4119.40 4129.98 283.79 o 10 14 0 2404.69 2186.20 192.86 o 11 14 0 274.70 390.70 70.81 o 1 15 0 32.33 163.50 78.38 o 2 15 0 619.09 509.99 65.34 o 3 15 0 1185.93 967.51 91.64 o 4 15 0 883.23 860.27 62.96 o 5 15 0 1623.25 1868.85 128.91 o 6 15 0 1203.81 1192.31 104.70 o 7 15 0 310.17 234.28 71.03 o 8 15 0 934.54 869.52 120.18 o 9 15 0 140.03 138.46 80.25 o 0 16 0 1294.11 940.77 134.44 o 1 16 0 1750.19 1615.31 118.77 o 2 16 0 324.09 359.91 55.95 o 3 16 0 39.02 83.87 84.06 o 4 16 0 16.30 33.53 47.53 o 5 16 0 628.75 647.39 102.57 o 6 16 0 117.39 201.15 71.03 o -19 1 1 5471.16 5542.09 303.96 o -18 1 1 681.34 683.29 116.53 o -17 1 1 12775.28 13457.99 478.85 o -16 1 1 178.90 175.94 33.08 o -15 1 1 530.08 477.97 41.39 o -14 1 1 1702.88 1602.06 43.84 o -13 1 1 23472.89 24452.26 551.35 o -12 1 1 1714.99 1946.25 40.09 o -11 1 1 1392.06 1491.35 38.30 o -10 1 1 378.58 410.85 14.73 o -9 1 1 2001.15 2027.72 37.54 o -8 1 1 5297.40 4975.91 72.71 o -7 1 1 6802.90 7138.71 102.14 o -6 1 1 700.59 949.89 17.70 o -5 1 1 46112.33 42241.79 617.01 o -4 1 1 522.87 619.11 11.73 o -3 1 1 1664.24 1851.61 27.67 o -2 1 1 1044.44 889.49 11.76 o 2 1 1 586.65 531.44 14.85 o 3 1 1 12645.35 12033.24 242.34 o 4 1 1 1800.14 2043.48 39.92 o 5 1 1 21432.73 20277.07 359.50 o 6 1 1 230.18 428.56 13.55 o 7 1 1 1885.80 1975.86 30.01 o 8 1 1 83.09 44.12 13.52 o 9 1 1 6204.28 6066.99 106.00 o 10 1 1 6.36 0.00 13.52 o 11 1 1 323.86 359.51 19.63 o 12 1 1 566.75 584.03 27.03 o 13 1 1 23391.33 24348.34 512.41 o 14 1 1 1577.66 1512.67 52.39 o 15 1 1 2606.63 2491.97 80.07 o 16 1 1 4.59 51.99 22.17 o 17 1 1 2058.73 2076.84 109.94 o 18 1 1 266.27 285.57 42.42 o 19 1 1 3231.28 3392.45 286.78 o -19 2 1 62.15 132.62 66.46 o -18 2 1 192.36 136.62 42.42 o -17 2 1 9031.67 9330.85 375.09 o -16 2 1 2102.59 2021.53 95.53 o -15 2 1 10945.35 11090.41 344.84 o -14 2 1 765.12 736.00 28.37 o -13 2 1 11401.24 11961.47 252.86 o -12 2 1 459.62 471.61 20.64 o -11 2 1 3211.90 3300.34 59.22 o -10 2 1 2076.03 2209.25 44.54 o -9 2 1 67976.08 66984.20 987.59 o -8 2 1 2788.59 3365.48 52.94 o -7 2 1 3078.14 3348.41 51.48 o -6 2 1 5265.76 5216.08 79.37 o -5 2 1 415.70 486.37 15.54 o -4 2 1 1734.35 1745.56 25.94 o -3 2 1 8148.90 7456.62 123.32 o -2 2 1 1051.21 1219.64 25.35 o -1 2 1 62672.57 57272.00 1231.70 o 0 2 1 717.00 865.75 33.77 o 1 2 1 4608.38 4441.50 100.60 o 2 2 1 544.61 440.14 19.10 o 3 2 1 1446.03 1278.09 27.17 o 4 2 1 639.40 620.34 13.55 o 5 2 1 30624.43 27592.68 477.11 o 6 2 1 915.34 1167.97 25.09 o 7 2 1 13822.64 14255.90 214.65 o 8 2 1 5956.28 6529.45 108.34 o 9 2 1 55058.38 55285.06 932.45 o 10 2 1 1062.81 1231.35 33.45 o 11 2 1 2364.02 2479.18 54.08 o 12 2 1 2780.19 2852.66 60.93 o 13 2 1 812.17 820.18 33.01 o 14 2 1 1416.58 1406.20 42.11 o 15 2 1 8284.95 8741.45 236.65 o 16 2 1 866.52 718.05 40.37 o 17 2 1 21333.72 22984.41 789.65 o 18 2 1 627.75 587.54 49.00 o 19 2 1 2784.21 3093.97 183.59 o -19 3 1 3519.90 3724.39 409.39 o -18 3 1 531.73 478.76 57.53 o -17 3 1 6325.45 6453.64 240.01 o -16 3 1 446.51 395.56 39.02 o -15 3 1 7.31 -4.73 22.06 o -14 3 1 3006.82 2951.20 80.01 o -13 3 1 17502.70 17911.41 373.63 o -12 3 1 2261.96 2302.87 48.53 o -11 3 1 178.59 195.48 12.52 o -10 3 1 3737.99 3932.25 64.08 o -9 3 1 336.72 346.88 14.05 o -8 3 1 4.25 28.46 12.55 o -7 3 1 957.33 927.36 25.10 o -6 3 1 3442.64 3971.88 62.86 o -5 3 1 16470.94 15422.67 248.69 o -4 3 1 5902.43 6430.79 101.77 o -3 3 1 18442.70 18390.77 307.35 o -2 3 1 23.04 67.37 23.82 o -1 3 1 29630.50 27730.90 667.99 o 0 3 1 4265.79 4400.10 100.45 o 1 3 1 51679.41 47480.52 1100.73 o 2 3 1 564.59 547.94 16.84 o 3 3 1 1601.41 1707.69 35.17 o 4 3 1 9098.67 9094.80 172.94 o 5 3 1 24851.98 22788.12 381.63 o 6 3 1 3154.20 3200.62 51.62 o 7 3 1 476.19 483.37 15.58 o 8 3 1 2081.72 1773.69 34.18 o 9 3 1 3210.78 2974.58 54.61 o 10 3 1 4368.75 4362.87 94.64 o 11 3 1 178.76 172.38 19.91 o 12 3 1 593.81 697.73 27.75 o 13 3 1 15078.75 16195.43 389.53 o 14 3 1 1447.20 1419.43 43.92 o 15 3 1 21.43 41.46 22.24 o 16 3 1 163.11 132.77 33.23 o 17 3 1 2015.63 2054.18 101.15 o 18 3 1 34.29 53.97 42.46 o 19 3 1 1231.05 1345.94 79.65 o -19 4 1 547.63 575.01 79.65 o -18 4 1 3628.56 3471.06 207.79 o -17 4 1 882.41 656.77 51.30 o -16 4 1 1933.46 1959.78 81.86 o -15 4 1 31.58 24.96 33.23 o -14 4 1 537.06 544.66 40.26 o -13 4 1 253.17 232.36 29.67 o -12 4 1 2160.43 2058.16 43.46 o -11 4 1 4713.43 5017.62 87.06 o -10 4 1 1130.26 1301.80 44.38 o -9 4 1 8653.29 8551.86 134.26 o -8 4 1 1285.71 1250.35 30.05 o -7 4 1 1738.91 1995.69 40.74 o -6 4 1 2706.85 2765.42 45.59 o -5 4 1 9.83 13.35 14.93 o -4 4 1 998.36 866.23 25.26 o -3 4 1 668.95 745.99 13.71 o -2 4 1 11571.58 10100.44 212.66 o -1 4 1 132176.77 123261.19 2904.22 o 0 4 1 76796.77 71790.05 1514.52 o 1 4 1 43878.37 41637.87 939.12 o 2 4 1 185.69 340.17 19.92 o 3 4 1 2410.16 2122.47 45.13 o 4 4 1 1.05 22.15 21.17 o 5 4 1 1792.45 1591.81 27.32 o 6 4 1 4959.22 5007.06 82.14 o 7 4 1 6971.15 7205.77 114.86 o 8 4 1 1521.10 1498.86 27.66 o 9 4 1 5887.45 5676.20 92.75 o 10 4 1 3.87 46.01 13.31 o 11 4 1 2823.44 3133.07 70.26 o 12 4 1 1179.89 1137.35 30.04 o 13 4 1 306.78 250.11 22.11 o 14 4 1 3981.16 3948.52 102.54 o 15 4 1 394.10 334.48 27.07 o 16 4 1 407.29 320.20 25.18 o 17 4 1 988.39 930.19 57.64 o 18 4 1 1117.59 1225.44 110.16 o 19 4 1 87.63 49.88 50.23 o -18 5 1 254.47 306.33 70.60 o -17 5 1 8243.19 8038.56 346.27 o -16 5 1 117.37 80.34 43.23 o -15 5 1 620.31 539.28 43.64 o -14 5 1 1059.94 1009.68 45.97 o 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