#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015206.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_2015206_Fobs loop_ _publ_author_name 'Ramos Silva, M.' 'Matos Beja, A.' 'Paix\~ao, J. A.' 'Martin-Gil, J.' _publ_section_title ; Weak antiferromagnetic interactions in hydronium diaqua-1\kO,2\kO-trichloro-1\kCl,2\k^2^Cl-\m-dimethylglycinato-1\kO:2\k^2^O',N-dimethylglycinato-1\k^2^N,O-dicuprate(II) ; _journal_coeditor_code SK1876 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m507 _journal_page_last m509 _journal_volume 61 _journal_year 2005 _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 124.292 _cell_angle_gamma 90.000 _cell_length_a 15.6775 _cell_length_b 6.2641 _cell_length_c 22.8110 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file sk1876Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cudmg P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 300.61 _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 2 0 0 90363.88 81209.41 109.08 o 3 0 0 1414.60 1325.55 14.21 o 4 0 0 1915.79 2435.96 24.77 o 5 0 0 2316.48 1853.14 18.52 o 6 0 0 4775.29 4564.26 45.73 o 7 0 0 20797.74 19428.61 102.98 o 8 0 0 4.70 10.23 13.40 o 9 0 0 11681.53 11493.90 93.56 o 10 0 0 3266.71 3279.00 31.51 o 11 0 0 804.96 827.85 20.87 o 12 0 0 1902.13 2039.37 27.61 o 13 0 0 3.27 -2.03 48.08 o 14 0 0 1285.32 1249.78 30.21 o 15 0 0 242.02 269.32 27.37 o 16 0 0 1215.64 1228.90 33.87 o 1 1 0 3349.97 3252.84 25.83 o 2 1 0 108.84 165.85 9.02 o 3 1 0 1685.01 1733.02 17.46 o 4 1 0 79.86 74.23 11.29 o 5 1 0 455.33 439.47 12.59 o 6 1 0 970.80 914.83 14.70 o 7 1 0 2811.52 2445.87 23.55 o 8 1 0 959.99 915.40 17.30 o 9 1 0 77.94 83.41 16.24 o 10 1 0 973.99 1060.13 20.71 o 11 1 0 65.88 32.32 39.88 o 12 1 0 312.22 341.03 21.28 o 13 1 0 1171.52 1256.27 28.91 o 14 1 0 424.02 414.05 27.21 o 15 1 0 404.97 405.03 28.51 o 16 1 0 179.97 152.36 30.13 o 1 2 0 3.30 35.25 8.93 o 2 2 0 1600.61 1682.34 16.49 o 3 2 0 4969.89 5190.69 43.86 o 4 2 0 8555.00 8875.04 58.23 o 5 2 0 24835.00 25765.53 103.80 o 6 2 0 47.69 41.26 12.26 o 7 2 0 7042.72 6804.16 67.49 o 8 2 0 43.45 28.59 32.00 o 9 2 0 837.37 753.86 19.25 o 10 2 0 1059.01 1012.05 21.36 o 11 2 0 2340.31 2483.14 28.59 o 12 2 0 21.71 5.04 22.82 o 13 2 0 398.32 410.15 26.80 o 14 2 0 331.69 326.58 27.70 o 15 2 0 96.03 107.78 28.26 o 16 2 0 19.99 46.86 51.25 o 1 3 0 224.63 233.58 10.48 o 2 3 0 697.09 621.80 11.94 o 3 3 0 8551.64 8442.72 60.83 o 4 3 0 328.40 384.65 12.10 o 5 3 0 7532.55 7623.89 65.06 o 6 3 0 707.42 656.89 15.43 o 7 3 0 905.23 892.50 17.62 o 8 3 0 317.87 344.93 17.30 o 9 3 0 243.01 260.30 18.52 o 10 3 0 279.46 299.61 19.82 o 11 3 0 1337.86 1251.97 28.59 o 12 3 0 3590.31 3502.51 38.17 o 13 3 0 37.21 -24.37 26.48 o 14 3 0 708.23 703.10 31.11 o 15 3 0 14.69 20.22 48.97 o 0 4 0 3749.01 3667.54 36.63 o 1 4 0 20.15 30.62 12.43 o 2 4 0 3252.24 3346.73 33.87 o 3 4 0 2264.42 2370.90 23.96 o 4 4 0 155.76 160.49 14.21 o 5 4 0 13174.29 13207.11 92.75 o 6 4 0 1736.75 1807.74 21.36 o 7 4 0 3863.77 3802.93 37.36 o 8 4 0 14.81 10.64 38.90 o 9 4 0 1781.95 1774.28 26.15 o 10 4 0 348.68 326.01 24.04 o 11 4 0 1209.22 1195.68 30.29 o 12 4 0 450.34 474.47 27.70 o 13 4 0 150.69 198.66 27.45 o 14 4 0 441.40 419.89 31.51 o 1 5 0 420.76 390.74 15.92 o 2 5 0 131.36 154.23 15.03 o 3 5 0 19.12 34.11 34.44 o 4 5 0 114.87 106.88 16.49 o 5 5 0 382.19 355.25 18.03 o 6 5 0 455.22 444.67 19.74 o 7 5 0 914.44 984.36 24.85 o 8 5 0 3114.48 3224.17 33.95 o 9 5 0 325.65 363.04 25.10 o 10 5 0 780.83 826.63 28.34 o 11 5 0 30.52 19.65 26.31 o 12 5 0 82.52 109.89 28.10 o 13 5 0 16.15 32.73 50.27 o 0 6 0 12688.13 13393.74 111.67 o 1 6 0 145.13 162.27 20.14 o 2 6 0 5758.03 5684.50 58.88 o 3 6 0 223.81 220.99 21.12 o 4 6 0 1469.05 1511.95 26.88 o 5 6 0 988.31 1058.67 25.50 o 6 6 0 395.23 410.96 24.12 o 7 6 0 2506.46 2536.26 33.54 o 8 6 0 11.27 44.02 25.10 o 9 6 0 1284.34 1314.91 31.35 o 10 6 0 522.66 441.90 29.48 o 11 6 0 111.03 104.28 29.40 o 1 7 0 1038.15 1006.61 28.26 o 2 7 0 0.82 -51.17 51.17 o 3 7 0 212.86 245.28 24.37 o 4 7 0 8.15 -4.95 23.80 o 5 7 0 0.10 -3.98 24.77 o 6 7 0 337.22 323.41 26.72 o 7 7 0 134.03 153.99 26.80 o 8 7 0 53.38 31.35 47.02 o 0 8 0 25.72 -17.14 45.48 o 1 8 0 4.42 -26.31 26.31 o 2 8 0 83.41 8.77 47.19 o 3 8 0 214.13 223.02 29.24 o -17 1 1 15.54 24.93 51.41 o -16 1 1 266.58 248.93 29.08 o -15 1 1 51.05 -34.60 57.01 o -14 1 1 42.53 -51.33 52.14 o -13 1 1 57.62 41.58 51.00 o -12 1 1 538.25 554.31 21.93 o -11 1 1 60.92 61.64 17.87 o -10 1 1 428.13 444.42 18.19 o -9 1 1 1049.37 1034.22 18.92 o -8 1 1 809.60 777.01 16.73 o -7 1 1 656.75 594.19 14.46 o -5 1 1 6622.97 6672.43 54.90 o -4 1 1 150.15 170.80 11.86 o -3 1 1 119.42 103.31 10.56 o -2 1 1 8883.01 8627.66 40.53 o -1 1 1 213.40 161.30 7.31 o 0 1 1 25669.12 25173.71 738.15 o 1 1 1 340.45 241.87 8.12 o 2 1 1 12602.99 13894.53 53.12 o 3 1 1 4226.19 4350.34 39.23 o 4 1 1 4950.61 4682.27 44.67 o 5 1 1 11564.72 10402.99 67.74 o 6 1 1 2763.62 2586.62 24.93 o 7 1 1 13303.90 12259.38 86.50 o 8 1 1 5414.28 5206.86 53.60 o 9 1 1 11562.93 11229.46 95.67 o 10 1 1 4838.92 4754.80 48.00 o 11 1 1 187.43 181.44 19.17 o 12 1 1 1635.17 1708.33 29.81 o 13 1 1 586.22 613.44 27.13 o 14 1 1 1602.95 1652.21 33.54 o 15 1 1 115.09 131.82 27.29 o 16 1 1 1771.27 1888.47 37.68 o -16 2 1 744.75 777.09 32.57 o -15 2 1 845.79 910.77 32.16 o -14 2 1 626.12 655.67 29.48 o -13 2 1 3540.94 3710.75 38.66 o -12 2 1 160.46 162.84 21.04 o -11 2 1 3843.95 4024.41 41.75 o -10 2 1 440.10 446.21 19.00 o -9 2 1 4566.32 4251.66 42.80 o -8 2 1 76.40 50.68 14.46 o -7 2 1 5430.73 5127.02 49.22 o -6 2 1 18867.79 18225.21 94.21 o -5 2 1 2276.54 2216.35 22.17 o -4 2 1 30453.10 30368.04 100.06 o -3 2 1 2732.98 2793.88 28.59 o -2 2 1 8129.69 7426.21 46.46 o -1 2 1 2539.42 2193.85 22.25 o 0 2 1 565.38 600.69 41.83 o 1 2 1 4768.39 5191.26 39.72 o 2 2 1 4152.77 4090.03 38.58 o 3 2 1 16051.38 16053.86 71.23 o 4 2 1 1154.70 1153.37 13.81 o 5 2 1 5738.33 5601.98 54.01 o 6 2 1 29.19 46.05 12.59 o 7 2 1 13.44 -12.59 30.54 o 8 2 1 27.50 -36.79 36.79 o 9 2 1 400.10 364.50 17.79 o 10 2 1 930.67 875.12 21.60 o 11 2 1 268.51 280.85 21.20 o 12 2 1 77.26 42.88 23.55 o 13 2 1 98.91 98.68 25.66 o 14 2 1 83.55 40.12 27.13 o 15 2 1 0.38 1.22 28.51 o -16 3 1 0.16 34.27 51.57 o -15 3 1 8.37 -27.61 49.06 o -14 3 1 171.75 144.49 27.70 o -13 3 1 53.33 2.11 55.23 o -12 3 1 542.93 481.13 26.48 o -11 3 1 557.28 528.24 22.74 o -10 3 1 17.01 37.85 40.37 o -9 3 1 137.35 120.53 16.89 o -8 3 1 296.44 332.26 16.65 o -7 3 1 32.26 13.48 31.92 o -6 3 1 137.59 131.57 13.56 o -5 3 1 103.69 72.28 12.51 o -4 3 1 1564.40 1604.37 16.32 o -3 3 1 2165.43 2186.05 22.17 o -2 3 1 867.40 916.13 12.83 o -1 3 1 65.14 73.01 9.75 o 0 3 1 2575.94 2656.32 46.90 o 1 3 1 198.32 202.56 10.56 o 2 3 1 201.61 192.08 10.64 o 3 3 1 2667.89 2749.21 27.45 o 4 3 1 1648.50 1690.06 16.97 o 5 3 1 179.41 191.51 13.73 o 6 3 1 378.59 394.31 15.11 o 7 3 1 1556.18 1511.38 20.30 o 8 3 1 94.82 78.62 58.96 o 9 3 1 835.57 798.94 20.87 o 10 3 1 50.12 25.50 44.43 o 11 3 1 7.07 41.26 23.39 o 12 3 1 2.90 -56.28 56.28 o 13 3 1 44.93 39.15 58.80 o 14 3 1 11.48 9.10 28.02 o 15 3 1 10.09 -52.22 52.22 o -15 4 1 294.95 279.31 32.32 o -14 4 1 191.89 213.93 29.56 o -13 4 1 832.71 818.67 30.86 o -12 4 1 587.46 580.14 28.10 o -11 4 1 2459.39 2447.57 34.84 o -10 4 1 460.13 433.21 24.12 o -9 4 1 1544.15 1648.15 25.50 o -8 4 1 324.44 350.53 18.84 o -7 4 1 444.50 478.61 17.79 o -6 4 1 2122.53 2185.81 21.93 o -5 4 1 4039.03 4075.74 40.85 o -4 4 1 5481.98 5446.37 54.25 o -3 4 1 5391.43 5314.14 52.79 o -2 4 1 15409.99 15233.97 88.77 o -1 4 1 1535.39 1613.06 17.22 o 0 4 1 3351.75 3270.29 100.91 o 1 4 1 2099.02 2070.40 20.63 o 2 4 1 729.29 687.99 14.54 o 3 4 1 700.26 703.51 15.03 o 4 4 1 1041.98 1080.60 17.30 o 5 4 1 2566.00 2714.53 26.72 o 6 4 1 27.68 19.57 34.84 o 7 4 1 791.96 793.74 19.57 o 8 4 1 640.98 665.01 20.55 o 9 4 1 9.07 21.93 46.46 o 10 4 1 1.33 -45.56 50.76 o 11 4 1 126.19 114.27 25.75 o 12 4 1 212.39 251.86 27.13 o 13 4 1 365.47 345.42 28.99 o 14 4 1 17.95 9.10 52.55 o -13 5 1 43.94 17.62 29.89 o -12 5 1 30.94 -1.22 27.70 o -11 5 1 0.62 -10.23 54.58 o -10 5 1 13.12 14.94 24.20 o -9 5 1 4.35 -16.08 49.79 o -8 5 1 87.19 124.02 21.69 o -7 5 1 1403.31 1483.03 24.37 o -6 5 1 31.63 22.82 17.30 o -5 5 1 1805.99 1771.35 22.66 o -4 5 1 140.31 142.54 15.67 o -3 5 1 172.35 198.17 15.84 o -2 5 1 592.20 558.29 16.73 o -1 5 1 313.04 296.93 15.59 o 0 5 1 2931.98 2952.63 45.60 o 1 5 1 1111.84 1127.71 18.92 o 2 5 1 4455.09 4549.32 44.67 o 3 5 1 958.60 994.51 19.25 o 4 5 1 2643.06 2773.42 27.21 o 5 5 1 4346.91 4511.31 43.53 o 6 5 1 747.42 706.75 21.44 o 7 5 1 3820.07 3978.20 38.74 o 8 5 1 1515.71 1550.20 28.91 o 9 5 1 2418.36 2666.21 35.25 o 10 5 1 178.46 102.66 26.07 o 11 5 1 775.54 816.56 31.03 o 12 5 1 389.34 359.87 30.05 o -11 6 1 79.10 88.36 29.08 o -10 6 1 8.48 -45.56 47.02 o -9 6 1 13.59 -33.54 56.61 o -8 6 1 131.12 110.70 25.18 o -7 6 1 273.02 271.19 24.20 o -6 6 1 418.66 417.95 23.80 o -5 6 1 29.57 43.61 45.97 o -4 6 1 629.35 611.81 23.23 o -3 6 1 171.00 145.54 20.95 o -2 6 1 405.71 403.65 22.25 o -1 6 1 457.66 415.18 21.36 o 0 6 1 496.98 546.63 19.29 o 1 6 1 504.26 560.64 22.50 o 2 6 1 428.65 426.88 22.25 o 3 6 1 194.47 166.98 20.79 o 4 6 1 185.28 177.30 21.44 o 5 6 1 18.63 5.04 47.51 o 6 6 1 34.20 40.61 22.74 o 7 6 1 112.91 141.40 24.28 o 8 6 1 1174.19 1201.45 30.78 o 9 6 1 207.12 259.90 26.80 o 10 6 1 220.73 224.32 29.48 o -8 7 1 158.69 197.68 27.78 o -7 7 1 79.85 59.78 26.48 o -6 7 1 430.52 492.75 26.56 o -5 7 1 165.03 180.79 25.10 o -4 7 1 240.19 190.86 25.01 o -3 7 1 5.78 20.95 51.74 o -2 7 1 943.82 930.18 27.37 o -1 7 1 1.86 -51.17 51.17 o 0 7 1 1371.48 1400.89 20.82 o 1 7 1 404.95 390.17 25.75 o 2 7 1 31.05 35.90 51.57 o 3 7 1 737.11 781.15 27.70 o 4 7 1 140.18 133.85 25.26 o 5 7 1 637.74 711.22 27.45 o 6 7 1 20.09 -44.26 44.26 o 7 7 1 538.80 560.32 28.59 o 8 7 1 143.96 171.21 28.10 o -3 8 1 0.87 -22.90 47.43 o -2 8 1 89.16 14.94 47.51 o -1 8 1 5.13 1.30 44.99 o 0 8 1 172.09 190.83 38.21 o 1 8 1 400.27 427.37 28.59 o 2 8 1 396.42 410.80 29.73 o -17 0 2 1624.52 1721.16 36.06 o -16 0 2 374.04 425.01 28.34 o -15 0 2 217.82 272.65 25.75 o -14 0 2 836.11 825.33 26.40 o -13 0 2 1674.75 1702.81 27.37 o -12 0 2 28.04 33.79 39.23 o -11 0 2 12005.18 12177.84 104.12 o -10 0 2 3306.28 3421.94 34.27 o -9 0 2 11585.86 10699.60 84.95 o -8 0 2 2013.31 1821.79 18.03 o -7 0 2 7970.92 7817.11 63.51 o -6 0 2 156.35 163.65 11.70 o -5 0 2 19788.13 20023.86 79.35 o -4 0 2 12718.13 12318.67 55.39 o -3 0 2 3211.71 3420.56 29.64 o 1 0 2 91.70 144.00 8.20 o 2 0 2 194.04 180.79 10.40 o 3 0 2 11930.68 12176.54 62.29 o 4 0 2 11292.27 11393.03 67.09 o 5 0 2 1366.61 1381.10 15.84 o 6 0 2 1091.58 1088.80 16.24 o 7 0 2 1121.53 1152.48 17.38 o 8 0 2 4329.12 4370.07 43.78 o 9 0 2 1475.50 1540.62 21.52 o 10 0 2 8944.85 8893.97 83.82 o 11 0 2 90.81 57.83 19.74 o 12 0 2 919.27 886.49 25.99 o 13 0 2 6.80 40.93 51.25 o 14 0 2 167.99 127.76 26.31 o 15 0 2 77.88 37.36 49.95 o 16 0 2 624.58 629.03 33.14 o -17 1 2 2.47 -40.69 51.65 o -16 1 2 202.59 154.07 27.61 o -15 1 2 107.87 95.27 25.91 o -14 1 2 2.98 -16.41 51.82 o -13 1 2 2110.21 2120.83 28.75 o -12 1 2 707.11 681.42 21.20 o -11 1 2 3664.65 3727.40 36.79 o -10 1 2 686.24 651.69 18.60 o -9 1 2 6869.95 6563.35 63.59 o -8 1 2 220.21 220.10 14.38 o -7 1 2 875.37 771.16 15.19 o -6 1 2 3349.67 2946.08 29.24 o -5 1 2 6849.49 6578.78 55.15 o -4 1 2 2531.06 2462.60 24.77 o -3 1 2 5775.73 5946.26 43.86 o -2 1 2 12102.25 12030.10 47.51 o -1 1 2 6722.51 6356.08 32.32 o 0 1 2 9688.73 10180.43 305.82 o 1 1 2 21005.80 22060.55 60.43 o 2 1 2 78.16 71.23 9.66 o 3 1 2 50922.10 50954.82 115.65 o 4 1 2 1440.91 1523.23 15.84 o 5 1 2 6431.72 6114.14 55.63 o 6 1 2 43.26 -23.31 28.83 o 7 1 2 309.86 360.12 15.11 o 8 1 2 9.40 24.69 34.19 o 9 1 2 13.05 3.01 16.81 o 10 1 2 1225.44 1232.31 23.07 o 11 1 2 98.00 87.96 19.82 o 12 1 2 1250.81 1274.22 28.83 o 13 1 2 289.54 292.63 26.64 o 14 1 2 45.02 -22.09 59.78 o 15 1 2 247.58 254.37 29.16 o -17 2 2 112.03 131.00 29.97 o -16 2 2 945.26 861.47 32.89 o -15 2 2 491.13 515.57 30.05 o -14 2 2 519.11 464.24 27.78 o -13 2 2 92.95 81.62 24.04 o -12 2 2 1.56 13.56 43.53 o -11 2 2 36.47 21.12 18.52 o -10 2 2 1.57 -11.29 16.49 o -9 2 2 2216.61 2255.33 23.15 o -8 2 2 480.13 455.96 15.59 o -7 2 2 3880.78 4031.23 40.45 o -6 2 2 3679.34 3603.13 37.12 o -5 2 2 6.95 18.27 11.13 o -4 2 2 1307.94 1050.87 13.24 o -3 2 2 327.58 261.52 10.48 o -2 2 2 1706.05 1708.49 16.32 o -1 2 2 2197.30 2080.39 20.87 o 0 2 2 23082.31 24041.37 331.33 o 1 2 2 235.42 264.85 7.31 o 2 2 2 56.20 27.13 9.50 o 3 2 2 1853.78 2149.34 22.66 o 4 2 2 648.80 646.41 12.75 o 5 2 2 9555.58 9692.50 69.68 o 6 2 2 6259.03 6273.40 56.53 o 7 2 2 62.09 83.17 14.21 o 8 2 2 111.27 115.09 15.76 o 9 2 2 25.02 20.63 17.22 o 10 2 2 919.48 906.79 22.33 o 11 2 2 237.04 233.99 23.15 o 12 2 2 175.44 196.38 25.10 o 13 2 2 504.92 459.04 28.34 o 14 2 2 188.32 200.20 28.59 o 15 2 2 743.38 697.41 32.65 o -16 3 2 173.13 130.92 29.89 o -15 3 2 27.53 -15.03 27.13 o -14 3 2 7.17 55.96 58.48 o -13 3 2 597.94 647.14 27.86 o -12 3 2 247.48 254.94 24.53 o -11 3 2 2718.04 2584.91 29.73 o -10 3 2 1943.35 1755.84 24.77 o -9 3 2 1675.91 1582.93 22.09 o -8 3 2 11323.55 10903.04 91.04 o -7 3 2 139.20 179.98 14.46 o -6 3 2 20079.04 20094.43 103.55 o -5 3 2 899.69 960.88 15.03 o -4 3 2 24704.44 24254.96 100.71 o -3 3 2 890.75 988.74 13.32 o -2 3 2 35098.24 32932.41 107.94 o -1 3 2 2473.14 2033.69 19.82 o 0 3 2 6225.67 6504.41 137.91 o 1 3 2 8637.45 9286.82 60.59 o 2 3 2 560.82 670.37 12.35 o 3 3 2 26962.22 27739.77 108.34 o 4 3 2 3034.40 2902.39 29.89 o 5 3 2 17892.41 18326.17 100.38 o 6 3 2 1273.01 1349.51 18.44 o 7 3 2 3939.43 4014.99 40.85 o 8 3 2 6574.64 6856.95 65.46 o 9 3 2 60.78 67.25 18.36 o 10 3 2 4866.96 4896.85 49.71 o 11 3 2 38.40 44.18 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