#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/79/2207922.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_2207922_Fobs loop_ _publ_author_name 'Zibaseresht, Ramin' 'Hartshorn, Richard M.' _publ_section_title ; Hexaaquacopper(II) dinitrate: absence of Jahn--Teller distortion ; _journal_coeditor_code WM6123 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i19 _journal_page_last i22 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.428 _cell_angle_beta 98.399 _cell_angle_gamma 101.504 _cell_length_a 5.7404 _cell_length_b 7.6452 _cell_length_c 11.4655 _exptl_crystal_F_000 302.00 _reflns_d_resolution_high 0.8008 _[local]_cod_data_source_file wm6123IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9RZL in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 111.51 _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, -z' 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 0 263.37 277.86 9.52 o 2 0 0 5182.02 6009.38 203.34 o 3 0 0 1068.58 1003.91 26.94 o 4 0 0 130.12 131.76 4.83 o 5 0 0 482.88 533.21 18.36 o 6 0 0 543.88 524.36 18.10 o -6 1 0 414.16 440.05 15.28 o -5 1 0 47.70 48.25 2.28 o -4 1 0 1420.33 1486.46 36.82 o -3 1 0 2672.92 3112.61 76.80 o -2 1 0 177.95 193.46 5.29 o -1 1 0 5009.28 5323.77 180.28 o 1 1 0 2212.48 2355.60 79.75 o 2 1 0 3493.64 3763.20 92.89 o 3 1 0 1173.51 1254.32 30.99 o 4 1 0 23.84 20.82 1.04 o 5 1 0 1024.98 1038.00 35.39 o 6 1 0 74.03 67.02 3.08 o -7 2 0 503.17 465.52 16.22 o -6 2 0 43.62 46.38 2.41 o -5 2 0 854.32 870.04 21.62 o -4 2 0 242.93 218.51 8.51 o -3 2 0 40.65 44.00 1.28 o -2 2 0 37.24 70.33 2.28 o -1 2 0 2107.88 2041.01 69.16 o 0 2 0 266.21 239.13 8.98 o 1 2 0 728.03 1031.25 25.51 o 2 2 0 858.73 892.80 22.10 o 3 2 0 82.97 102.26 2.74 o 4 2 0 629.77 652.37 16.23 o 5 2 0 328.03 306.01 10.72 o 6 2 0 21.19 18.23 2.01 o -7 3 0 26.92 23.72 2.28 o -6 3 0 261.06 261.11 9.25 o -5 3 0 1843.98 1837.17 49.13 o -4 3 0 10.23 8.12 0.80 o -3 3 0 3570.96 3882.00 95.77 o -2 3 0 7.59 64.23 2.61 o -1 3 0 43.30 49.01 2.48 o 0 3 0 666.54 1013.87 38.07 o 1 3 0 291.75 251.93 6.25 o 2 3 0 2.22 5.45 1.07 o 3 3 0 487.45 498.79 12.40 o 4 3 0 231.14 238.22 9.52 o 5 3 0 3.27 3.75 1.23 o -6 4 0 763.98 780.80 19.45 o -5 4 0 45.78 47.60 1.61 o -4 4 0 955.71 1035.41 25.60 o -3 4 0 44.99 29.04 0.99 o -2 4 0 6.33 6.30 0.51 o -1 4 0 1921.76 1695.06 63.53 o 0 4 0 1601.25 1513.70 56.83 o 1 4 0 191.72 192.35 6.57 o 2 4 0 1960.14 2106.49 52.00 o 3 4 0 9.78 12.20 1.21 o 4 4 0 432.45 415.79 15.28 o 5 4 0 63.21 63.00 3.22 o -6 5 0 1.03 -0.27 1.47 o -5 5 0 122.40 136.85 5.36 o -4 5 0 579.09 577.31 20.91 o -3 5 0 2.07 0.13 0.94 o -2 5 0 108.72 88.33 3.75 o -1 5 0 1621.57 1383.55 52.01 o 0 5 0 0.30 3.49 1.21 o 2 5 0 1302.20 1342.40 48.52 o 3 5 0 18.94 19.84 1.61 o 4 5 0 194.73 191.27 7.37 o -6 6 0 45.95 45.84 2.41 o -5 6 0 38.48 47.32 2.28 o -4 6 0 154.60 154.28 5.90 o -3 6 0 35.91 33.35 1.54 o -2 6 0 1950.38 1771.60 66.48 o -1 6 0 89.81 88.33 3.89 o 0 6 0 198.24 184.17 7.37 o 2 6 0 32.01 35.25 1.88 o 3 6 0 1072.93 1007.57 36.59 o 4 6 0 776.26 789.36 28.82 o -4 7 0 60.63 66.14 2.61 o -3 7 0 1280.02 1341.66 36.46 o -2 7 0 181.39 161.79 6.57 o -1 7 0 643.90 641.11 24.26 o 0 7 0 149.26 140.61 5.76 o 1 7 0 45.61 51.47 2.28 o 2 7 0 69.18 75.87 3.35 o 3 7 0 440.56 448.90 16.49 o -3 8 0 133.43 140.61 6.17 o -2 8 0 670.07 661.75 25.20 o -1 8 0 4.34 4.42 2.28 o 0 8 0 226.16 239.80 9.65 o 1 8 0 47.97 36.32 2.01 o -2 9 0 282.16 300.38 12.06 o -1 9 0 47.16 53.21 3.75 o -2 -8 1 3.07 3.22 1.61 o -1 -8 1 72.11 91.82 3.75 o 0 -8 1 171.12 169.02 6.97 o 1 -8 1 0.23 1.61 2.28 o 2 -8 1 1206.86 1182.36 44.64 o 4 -8 1 6.09 6.30 1.21 o 5 -8 1 422.84 480.93 17.56 o -3 -7 1 21.81 27.21 1.88 o -2 -7 1 154.77 177.74 6.70 o -1 -7 1 853.32 921.39 33.38 o 0 -7 1 45.19 53.21 2.81 o 1 -7 1 186.52 199.18 7.91 o 2 -7 1 175.96 154.82 6.30 o 3 -7 1 52.69 55.43 1.83 o 4 -7 1 452.05 492.06 17.96 o 5 -7 1 946.56 957.71 34.72 o -4 -6 1 603.56 595.54 21.85 o -3 -6 1 176.66 173.98 6.57 o -2 -6 1 858.65 937.74 33.91 o 0 -6 1 180.08 178.81 7.10 o 1 -6 1 4914.38 4519.40 169.29 o 2 -6 1 147.60 132.70 5.36 o 3 -6 1 231.04 240.29 7.10 o 4 -6 1 336.98 347.30 12.73 o 5 -6 1 14.83 14.74 1.47 o 6 -6 1 74.71 81.36 3.62 o -4 -5 1 177.78 178.67 6.84 o -3 -5 1 1638.33 1719.05 62.06 o -2 -5 1 467.52 478.52 17.43 o 0 -5 1 1147.52 1130.89 42.49 o 1 -5 1 318.17 290.46 11.13 o 2 -5 1 630.00 588.16 22.25 o 3 -5 1 1417.39 1521.75 54.96 o 4 -5 1 113.22 115.54 4.56 o 5 -5 1 50.25 61.12 2.68 o 6 -5 1 80.43 85.38 3.75 o -5 -4 1 11.06 12.47 1.74 o -4 -4 1 1428.15 1438.91 52.01 o -3 -4 1 203.89 220.29 5.63 o -2 -4 1 366.47 397.58 9.89 o -1 -4 1 15.22 29.62 1.34 o 0 -4 1 1846.28 1880.30 70.50 o 1 -4 1 620.80 579.45 21.85 o 2 -4 1 1197.77 1198.44 40.61 o 3 -4 1 139.39 140.70 3.69 o 4 -4 1 448.23 480.93 12.02 o 5 -4 1 88.60 108.30 4.49 o 6 -4 1 47.59 45.72 1.75 o -6 -3 1 10.58 8.44 2.01 o -5 -3 1 851.31 806.87 20.11 o -4 -3 1 487.80 478.10 11.92 o -3 -3 1 5.58 8.34 2.21 o -2 -3 1 1329.69 1409.59 34.88 o -1 -3 1 64.73 32.21 1.07 o 0 -3 1 0.69 2.68 0.80 o 1 -3 1 13.24 5.63 0.80 o 2 -3 1 82.51 42.25 1.18 o 3 -3 1 321.34 340.35 19.64 o 4 -3 1 1512.40 1525.11 37.71 o 5 -3 1 167.80 182.28 5.16 o 6 -3 1 89.98 92.08 3.75 o -6 -2 1 313.65 264.19 9.38 o -5 -2 1 1201.99 1118.69 38.07 o -4 -2 1 10.25 12.49 0.95 o -3 -2 1 431.36 416.13 10.36 o -2 -2 1 1927.64 2022.22 49.92 o -1 -2 1 0.67 4.88 0.94 o 0 -2 1 5144.54 4245.42 158.97 o 1 -2 1 235.24 176.13 6.03 o 2 -2 1 333.92 410.74 11.59 o 3 -2 1 1745.69 1791.23 44.29 o 4 -2 1 5.40 4.23 0.80 o 5 -2 1 548.56 578.65 19.84 o 6 -2 1 784.26 754.37 25.87 o -6 -1 1 37.25 29.62 2.01 o -5 -1 1 14.79 14.74 1.47 o -4 -1 1 34.54 36.00 1.33 o -3 -1 1 6456.30 6971.72 172.00 o -2 -1 1 3.69 5.43 0.57 o -1 -1 1 4522.28 5119.49 173.31 o 1 -1 1 192.61 189.93 6.43 o 2 -1 1 2541.00 2707.15 69.90 o 3 -1 1 2706.44 3017.65 74.53 o 4 -1 1 31.48 29.03 1.22 o 5 -1 1 152.61 145.97 5.36 o 6 -1 1 416.94 410.83 14.21 o -6 0 1 202.25 185.38 6.70 o -5 0 1 76.54 91.01 3.62 o -4 0 1 8.42 12.33 1.21 o -3 0 1 24.03 17.19 0.67 o -2 0 1 2347.01 2627.30 88.87 o -1 0 1 3022.63 3270.55 110.72 o 1 0 1 4.99 5.76 0.54 o 2 0 1 12433.43 13175.60 324.33 o 3 0 1 72.79 87.36 1.93 o 4 0 1 2396.21 2606.39 88.33 o 5 0 1 961.68 985.32 33.51 o 6 0 1 7.04 9.52 1.74 o -7 1 1 51.13 51.34 2.81 o -6 1 1 274.32 271.56 9.52 o -5 1 1 936.53 945.38 32.17 o -4 1 1 432.74 477.05 11.92 o -3 1 1 943.19 1084.97 26.78 o -2 1 1 494.28 492.97 12.21 o -1 1 1 216.99 229.48 7.77 o 0 1 1 2111.35 1879.11 64.54 o 1 1 1 3261.05 3325.77 82.10 o 2 1 1 62.62 62.09 1.66 o 3 1 1 2695.26 2813.35 69.47 o 4 1 1 998.55 1021.20 25.32 o 5 1 1 100.61 100.93 3.89 o 6 1 1 394.84 365.26 12.73 o -7 2 1 78.70 73.19 3.35 o -6 2 1 3719.90 3518.93 119.29 o -5 2 1 11.26 8.71 0.97 o -4 2 1 844.83 891.11 22.10 o -3 2 1 3011.50 3228.56 79.64 o -2 2 1 220.83 228.14 5.68 o -1 2 1 4132.35 4387.40 137.32 o 0 2 1 197.10 154.59 3.97 o 1 2 1 169.63 165.99 4.17 o 2 2 1 173.69 149.21 3.83 o 3 2 1 196.51 174.10 4.45 o 4 2 1 3.75 4.54 0.95 o 5 2 1 812.51 779.04 26.67 o 6 2 1 63.08 67.29 3.22 o -7 3 1 916.55 911.73 31.23 o -6 3 1 88.48 102.54 4.02 o -5 3 1 480.72 506.76 12.68 o -4 3 1 1424.95 1463.31 49.59 o -3 3 1 1993.91 2195.84 54.23 o -2 3 1 23.57 46.31 1.28 o -1 3 1 5908.23 6136.65 263.25 o 0 3 1 7.63 2.26 0.74 o 1 3 1 1266.64 1301.45 26.84 o 2 3 1 209.55 181.87 7.51 o 3 3 1 16.30 17.43 1.04 o 4 3 1 134.44 132.98 3.60 o 5 3 1 223.79 218.92 5.77 o -6 4 1 10.23 11.05 1.68 o -5 4 1 42.43 35.17 1.37 o -4 4 1 1096.88 1209.73 30.00 o -3 4 1 9.38 6.99 0.76 o -2 4 1 4235.28 4464.94 129.07 o -1 4 1 860.65 798.34 30.02 o 0 4 1 13.49 8.04 1.21 o 1 4 1 747.68 729.71 27.48 o 2 4 1 487.60 497.82 18.10 o 3 4 1 22.98 25.07 1.74 o 4 4 1 1192.64 1104.48 40.08 o 5 4 1 48.65 47.58 2.95 o -6 5 1 102.78 123.85 4.96 o -5 5 1 229.46 267.81 9.92 o -3 5 1 5.99 10.05 1.07 o -2 5 1 266.72 229.48 8.85 o -1 5 1 32.80 31.23 1.88 o 0 5 1 1344.26 1313.99 49.33 o 1 5 1 721.79 714.83 27.08 o 2 5 1 328.97 321.56 11.80 o 3 5 1 495.20 476.38 17.43 o 4 5 1 542.26 495.81 18.23 o -6 6 1 108.37 119.29 4.83 o -5 6 1 24.30 25.07 1.74 o -3 6 1 3.64 4.16 1.74 o -2 6 1 101.03 106.29 4.56 o -1 6 1 3.91 3.22 1.47 o 0 6 1 266.63 241.54 9.52 o 1 6 1 1.98 5.76 1.21 o 2 6 1 286.55 291.40 10.72 o 3 6 1 315.92 308.96 11.53 o -5 7 1 892.38 939.62 34.25 o -4 7 1 146.70 178.45 5.76 o -3 7 1 4.26 6.27 0.95 o -2 7 1 52.36 59.92 3.08 o -1 7 1 757.64 756.52 28.68 o 0 7 1 0.22 0.80 2.01 o 2 7 1 50.38 53.48 2.68 o -4 8 1 0.51 -0.24 1.40 o -3 8 1 696.18 709.34 27.08 o -2 8 1 1386.95 1354.87 51.07 o -1 8 1 69.79 70.64 3.89 o 0 8 1 896.48 864.62 22.59 o 1 8 1 172.57 189.00 7.24 o -2 -8 2 24.47 41.82 2.14 o 4 -8 2 310.00 327.46 12.06 o 5 -8 2 54.41 55.63 2.68 o -3 -7 2 182.25 197.71 7.51 o -2 -7 2 839.48 882.25 31.90 o 0 -7 2 575.93 607.60 23.05 o 1 -7 2 4.68 3.08 1.74 o 3 -7 2 83.91 106.16 4.02 o 4 -7 2 348.79 378.93 13.81 o 5 -7 2 15.72 20.11 1.61 o -4 -6 2 441.14 434.69 15.95 o -3 -6 2 4.56 4.83 1.47 o -2 -6 2 10.66 10.19 1.21 o 0 -6 2 799.94 777.29 29.35 o 1 -6 2 76.55 81.36 3.62 o 2 -6 2 263.97 216.74 8.44 o 3 -6 2 1002.78 1026.12 26.71 o 4 -6 2 4.53 7.77 1.34 o 5 -6 2 689.23 697.94 25.33 o 6 -6 2 116.47 123.85 5.09 o -5 -5 2 274.33 253.33 9.52 o -4 -5 2 66.32 68.36 3.08 o -3 -5 2 292.45 334.83 12.33 o -2 -5 2 440.37 473.43 17.16 o 0 -5 2 11.67 9.11 1.21 o 1 -5 2 2669.78 2586.96 96.91 o 2 -5 2 2723.93 2477.04 92.76 o 3 -5 2 8.65 9.78 1.07 o 4 -5 2 2589.76 2669.12 96.24 o 5 -5 2 228.75 247.97 9.25 o 6 -5 2 1.69 3.62 1.74 o -5 -4 2 1778.10 1680.58 60.85 o -4 -4 2 85.49 86.46 3.62 o -3 -4 2 155.49 163.00 5.70 o -2 -4 2 2839.35 3000.10 73.87 o -1 -4 2 76.53 76.54 2.81 o 0 -4 2 2349.61 2397.16 89.81 o 1 -4 2 2183.03 2022.25 75.73 o 2 -4 2 74.62 92.89 3.49 o 3 -4 2 1176.32 1278.58 31.61 o 4 -4 2 693.56 703.43 17.46 o 5 -4 2 17.44 17.70 1.14 o 6 -4 2 977.39 1002.20 24.94 o -6 -3 2 739.53 684.54 23.59 o -5 -3 2 332.96 325.74 8.28 o -4 -3 2 530.24 532.99 13.30 o -3 -3 2 2644.64 2655.57 65.58 o -2 -3 2 622.07 714.57 17.70 o -1 -3 2 7.27 42.88 1.18 o 0 -3 2 1074.36 858.65 32.17 o 1 -3 2 6.01 2.51 0.32 o 2 -3 2 1050.80 976.82 43.50 o 3 -3 2 89.55 59.42 1.70 o 4 -3 2 0.69 1.18 0.80 o 5 -3 2 227.29 213.93 6.70 o 6 -3 2 714.25 702.50 24.13 o -6 -2 2 630.77 554.52 19.17 o -5 -2 2 119.66 119.03 4.42 o -4 -2 2 241.64 220.52 5.63 o -3 -2 2 406.65 426.77 11.93 o -2 -2 2 1038.73 1193.59 29.48 o -1 -2 2 1718.82 1857.71 45.85 o 0 -2 2 1094.08 990.12 70.10 o 1 -2 2 47.48 76.03 1.94 o 2 -2 2 217.01 449.29 22.25 o 3 -2 2 146.11 142.23 3.64 o 4 -2 2 254.82 293.89 7.43 o 5 -2 2 1233.90 1290.13 43.83 o 6 -2 2 91.36 95.57 3.89 o -6 -1 2 29.65 25.60 2.01 o -5 -1 2 660.14 609.88 20.91 o -4 -1 2 31.43 34.31 1.28 o -3 -1 2 283.01 297.68 7.43 o -2 -1 2 57.95 189.29 4.78 o -1 -1 2 532.02 564.30 19.17 o 0 -1 2 157.40 143.42 4.96 o 2 -1 2 634.44 624.35 15.47 o 3 -1 2 1345.96 1383.37 34.21 o 4 -1 2 342.69 349.71 12.06 o 5 -1 2 409.69 423.56 14.61 o 6 -1 2 487.76 478.52 16.62 o -6 0 2 588.65 539.91 18.63 o -5 0 2 11.76 12.20 1.34 o -4 0 2 0.28 -0.94 1.07 o -3 0 2 1717.57 1705.40 34.75 o -2 0 2 55.01 107.90 3.75 o -1 0 2 1029.69 1097.38 37.13 o 0 0 2 3479.51 3031.32 76.10 o 1 0 2 504.57 479.19 16.35 o 2 0 2 1079.96 1109.22 27.45 o 3 0 2 2819.58 2863.81 58.35 o 4 0 2 380.95 403.99 13.94 o 5 0 2 1072.91 1065.88 36.32 o 6 0 2 489.67 471.28 16.35 o -7 1 2 334.13 329.33 11.66 o -6 1 2 577.55 580.26 19.97 o -5 1 2 0.72 1.61 1.21 o -4 1 2 1945.82 1995.20 49.35 o -3 1 2 770.40 804.00 19.92 o -2 1 2 2.59 3.79 0.54 o -1 1 2 36.95 22.86 0.71 o 0 1 2 3561.60 3247.54 81.67 o 1 1 2 211.20 225.45 8.18 o 2 1 2 7972.42 8767.74 248.24 o 3 1 2 459.91 450.05 11.22 o 4 1 2 89.55 90.20 2.55 o 5 1 2 1072.59 1060.52 36.19 o 6 1 2 58.74 58.17 2.95 o -7 2 2 200.14 207.49 7.51 o -6 2 2 133.21 134.58 5.09 o -5 2 2 9.91 8.42 1.03 o -4 2 2 6680.83 6968.06 199.11 o -3 2 2 1.12 5.00 2.35 o -2 2 2 6888.28 7723.57 312.11 o -1 2 2 8183.32 8501.28 174.85 o 0 2 2 252.95 255.29 5.30 o 1 2 2 1519.57 1365.93 28.15 o 2 2 2 916.78 883.18 21.86 o 3 2 2 203.37 208.64 5.35 o 4 2 2 588.82 601.56 15.05 o 5 2 2 312.02 297.70 10.46 o -7 3 2 133.82 135.65 5.23 o -6 3 2 203.95 217.28 7.77 o -5 3 2 2502.94 2520.75 62.23 o -4 3 2 203.19 212.01 5.39 o -3 3 2 2289.24 2464.86 108.71 o -2 3 2 1320.13 1283.26 45.71 o -1 3 2 91.74 101.70 2.21 o 0 3 2 2183.36 1973.57 52.28 o 1 3 2 2466.13 2443.76 50.35 o 2 3 2 7.74 10.75 0.80 o 3 3 2 16.06 18.23 1.14 o 4 3 2 294.18 295.31 13.00 o 5 3 2 11.82 10.32 1.88 o -6 4 2 33.77 36.76 2.41 o -5 4 2 59.72 63.16 1.94 o -4 4 2 557.76 594.49 14.76 o -3 4 2 234.65 220.09 5.54 o -2 4 2 62.26 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