#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230576.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_2230576_Fobs loop_ _publ_author_name 'Nikitina, Vitalina M.' 'Nesterova, Oksana V.' 'Zubatyuk, Roman I.' 'Shishkin, Oleg V.' 'Rusanova, Julia A.' _publ_section_title ; Diaquabis(propane-1,3-diamine)copper(II) bis[diamminetetrakis(thiocyanato-\kN)chromate(III)] dimethyl sulfoxide octasolvate ; _journal_coeditor_code BR2167 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m849 _journal_page_last m850 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.466 _cell_angle_beta 89.664 _cell_angle_gamma 61.535 _cell_length_a 12.2609 _cell_length_b 12.2772 _cell_length_c 13.8578 _exptl_crystal_F_000 789.00 _reflns_d_resolution_high 0.7138 _[local]_cod_data_source_file br2167Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' koko263 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.02 _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 3 0 0 1547.84 1438.06 21.39 o 4 0 0 36.15 86.93 5.45 o 5 0 0 8596.66 8936.46 97.97 o 6 0 0 10184.12 10492.41 115.65 o 7 0 0 1125.61 1038.95 24.47 o 8 0 0 1411.74 1390.59 30.82 o 9 0 0 336.09 305.58 15.27 o 10 0 0 594.56 615.64 22.64 o 11 0 0 494.05 506.85 29.54 o 12 0 0 151.56 172.03 19.20 o 13 0 0 193.17 202.80 21.21 o -12 1 0 321.79 299.93 24.68 o -11 1 0 94.51 84.37 10.79 o -10 1 0 172.28 161.41 12.54 o -9 1 0 818.47 796.78 24.90 o -8 1 0 91.16 72.27 7.78 o -7 1 0 49.20 45.79 7.05 o -6 1 0 129.07 160.70 8.92 o -5 1 0 196.92 202.03 9.21 o -4 1 0 238.83 227.58 6.13 o -3 1 0 2.91 9.91 2.17 o -2 1 0 1271.24 1356.26 14.03 o -1 1 0 491.35 555.02 8.40 o 2 1 0 2016.05 2195.54 35.95 o 3 1 0 33098.76 34445.05 323.94 o 4 1 0 3386.55 3627.35 44.76 o 5 1 0 89.36 95.39 6.41 o 6 1 0 1366.28 1493.10 27.93 o 7 1 0 111.29 145.45 10.25 o 8 1 0 1197.43 1329.21 29.91 o 9 1 0 6512.65 6819.11 116.78 o 10 1 0 642.83 704.24 32.53 o 11 1 0 69.74 62.39 11.50 o 12 1 0 734.80 793.53 38.38 o 13 1 0 136.94 118.47 17.55 o 14 1 0 228.34 194.88 22.20 o 15 1 0 29.64 13.90 12.29 o -12 2 0 122.60 107.84 19.44 o -11 2 0 1219.79 1315.23 36.69 o -10 2 0 2283.85 2546.92 51.11 o -9 2 0 181.66 197.75 12.99 o -8 2 0 1156.28 1201.27 39.89 o -7 2 0 7350.38 7673.08 133.18 o -6 2 0 4965.51 5027.02 145.50 o -5 2 0 69.42 51.58 7.95 o -4 2 0 7852.16 8054.43 194.11 o -3 2 0 487.49 435.23 7.22 o -2 2 0 1121.28 1053.47 14.85 o -1 2 0 11064.44 11466.02 176.82 o 0 2 0 10316.38 9841.31 172.36 o 1 2 0 5244.29 5293.83 40.39 o 2 2 0 11275.36 11677.39 92.52 o 3 2 0 6.16 13.66 5.01 o 4 2 0 2042.84 1914.19 39.80 o 5 2 0 558.78 560.31 20.43 o 6 2 0 7748.73 7986.47 129.07 o 7 2 0 3996.24 3809.68 76.24 o 8 2 0 1237.08 1228.53 39.22 o 9 2 0 473.33 514.04 26.10 o 10 2 0 3515.18 3658.11 84.15 o 11 2 0 1871.54 2092.98 62.25 o 12 2 0 1669.40 1985.01 63.42 o 13 2 0 86.43 73.75 14.50 o 14 2 0 3.30 0.00 13.00 o 15 2 0 457.21 518.73 37.26 o -12 3 0 562.23 644.15 42.10 o -11 3 0 30.97 15.10 11.39 o -10 3 0 194.82 182.51 20.79 o -9 3 0 21.27 13.62 5.45 o -8 3 0 579.84 562.71 20.14 o -7 3 0 543.64 519.83 27.67 o -6 3 0 451.65 478.73 15.86 o -5 3 0 3221.55 3345.45 120.20 o -4 3 0 4362.78 4495.08 46.67 o -3 3 0 2261.80 2412.16 24.32 o -2 3 0 1402.18 1358.14 14.97 o -1 3 0 5102.35 5253.96 45.97 o 0 3 0 13973.36 14488.15 87.75 o 1 3 0 15608.07 16504.48 158.65 o 2 3 0 22302.58 22592.73 413.02 o 3 3 0 2692.17 2675.68 34.14 o 4 3 0 9690.50 10476.76 153.69 o 5 3 0 6697.45 6526.23 105.74 o 6 3 0 120.18 122.13 10.85 o 7 3 0 2112.98 2176.83 52.50 o 8 3 0 1112.57 1212.05 38.96 o 9 3 0 690.78 691.42 30.22 o 10 3 0 2854.84 2980.68 73.76 o 11 3 0 0.67 8.94 8.68 o 12 3 0 232.74 209.81 20.03 o 13 3 0 919.01 974.63 44.99 o 14 3 0 25.81 2.36 12.23 o 15 3 0 534.59 582.58 38.21 o -11 4 0 686.82 759.32 44.49 o -10 4 0 152.46 154.29 20.12 o -9 4 0 887.04 1002.19 45.97 o -8 4 0 42.27 36.09 10.57 o -7 4 0 1994.70 2148.62 62.57 o -6 4 0 69.63 64.12 11.55 o -5 4 0 811.26 809.64 17.06 o -4 4 0 3434.77 3358.85 42.07 o -3 4 0 3200.50 3109.82 26.38 o -2 4 0 1606.99 1674.22 19.54 o -1 4 0 4983.17 4757.96 43.81 o 0 4 0 147.28 88.50 3.31 o 1 4 0 5109.56 4873.38 42.93 o 2 4 0 27.74 14.64 6.19 o 3 4 0 1035.47 1071.29 19.05 o 4 4 0 1256.26 1279.47 22.53 o 5 4 0 11488.23 11688.94 123.43 o 6 4 0 6726.04 6529.16 110.47 o 7 4 0 217.94 222.93 15.53 o 8 4 0 9857.92 10099.74 165.61 o 9 4 0 513.81 485.42 25.41 o 10 4 0 2506.17 2555.72 67.29 o 11 4 0 4494.81 5021.13 108.48 o 12 4 0 164.61 142.64 16.31 o 13 4 0 38.38 11.62 9.77 o 14 4 0 299.80 294.15 27.01 o 15 4 0 323.13 316.40 29.94 o -10 5 0 97.64 95.29 18.43 o -9 5 0 661.31 702.11 40.56 o -8 5 0 3320.86 3570.90 123.52 o -7 5 0 5.17 5.35 4.99 o -6 5 0 35.10 21.43 5.55 o -5 5 0 729.86 767.91 14.79 o -4 5 0 1879.49 1987.91 21.09 o -3 5 0 4.42 7.18 2.30 o -2 5 0 2007.83 2096.51 20.07 o -1 5 0 845.52 861.75 13.48 o 0 5 0 3.22 12.06 3.66 o 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8.71 o 11 6 0 12.08 0.00 5.84 o 12 6 0 3551.06 3914.45 65.88 o 13 6 0 74.97 50.89 13.94 o 14 6 0 30.48 27.75 7.41 o 15 6 0 435.66 418.45 33.03 o 16 6 0 358.67 328.88 30.64 o -9 7 0 213.24 223.10 25.93 o -8 7 0 6.94 11.43 11.94 o -7 7 0 237.11 229.50 22.98 o -6 7 0 83.16 89.77 15.34 o -5 7 0 204.43 166.92 12.60 o -4 7 0 474.19 489.98 28.81 o -3 7 0 61.14 57.28 4.71 o -2 7 0 2701.35 2753.22 30.06 o -1 7 0 25.66 20.60 2.60 o 0 7 0 169.03 170.26 14.71 o 1 7 0 1012.66 1041.95 25.07 o 2 7 0 21.79 29.37 3.69 o 3 7 0 411.36 405.33 11.85 o 4 7 0 5066.10 5087.73 65.44 o 5 7 0 61.03 43.70 5.90 o 6 7 0 649.12 670.47 19.30 o 7 7 0 4.03 0.00 4.76 o 8 7 0 420.01 367.64 15.46 o 9 7 0 491.59 456.10 18.04 o 10 7 0 50.82 44.48 9.68 o 11 7 0 260.95 228.74 14.45 o 12 7 0 28.58 18.97 10.87 o 13 7 0 554.46 558.58 23.29 o 14 7 0 234.92 198.13 33.19 o 15 7 0 254.55 208.09 18.12 o 16 7 0 4.70 0.00 15.10 o -8 8 0 423.50 425.15 33.41 o -7 8 0 183.97 208.42 23.65 o -6 8 0 3103.86 3628.08 94.96 o -5 8 0 1001.57 951.75 30.34 o -4 8 0 588.22 571.87 22.22 o -3 8 0 1683.35 1788.05 59.99 o -2 8 0 11.47 13.74 4.47 o -1 8 0 1073.04 1100.84 27.04 o 0 8 0 244.13 227.88 11.64 o 2 8 0 5534.51 5672.94 88.86 o 3 8 0 603.00 606.69 15.39 o 4 8 0 68.44 60.94 10.16 o 5 8 0 3555.29 3630.88 54.18 o 6 8 0 2482.59 2557.91 98.49 o 7 8 0 5824.21 5989.55 80.07 o 8 8 0 305.91 265.35 13.73 o 9 8 0 835.66 819.60 24.80 o 10 8 0 117.42 92.00 15.11 o 11 8 0 2137.14 2281.72 47.24 o 12 8 0 917.79 948.81 30.10 o 13 8 0 113.11 113.87 11.36 o 14 8 0 1250.40 1368.74 39.06 o 15 8 0 47.92 33.37 7.63 o 16 8 0 131.66 122.78 20.11 o -7 9 0 139.64 112.93 19.61 o -6 9 0 22.78 5.21 10.32 o -5 9 0 64.86 52.32 10.56 o -4 9 0 609.89 589.24 52.30 o -3 9 0 1766.88 1944.89 67.59 o -2 9 0 22.50 24.56 6.19 o -1 9 0 45.83 33.92 5.83 o 0 9 0 2294.83 2370.41 35.70 o 1 9 0 132.37 132.82 14.54 o 3 9 0 136.35 117.41 7.04 o 4 9 0 1046.45 1090.06 23.15 o 5 9 0 2002.89 2175.29 61.04 o 6 9 0 867.56 851.35 24.12 o 7 9 0 46.63 36.79 6.71 o 8 9 0 685.07 701.28 23.19 o 9 9 0 627.04 638.38 22.74 o 10 9 0 1530.06 1531.43 37.26 o 11 9 0 694.61 648.17 36.35 o 12 9 0 5.29 0.32 13.40 o 13 9 0 12.37 8.08 6.36 o 14 9 0 2025.54 2320.24 53.40 o 15 9 0 315.37 265.44 18.11 o 16 9 0 48.86 26.47 10.11 o -6 10 0 420.84 415.59 31.75 o -5 10 0 274.30 282.62 18.50 o -4 10 0 1370.42 1449.83 40.00 o -3 10 0 209.21 178.28 13.85 o -2 10 0 286.32 294.45 16.54 o -1 10 0 7.46 0.38 7.22 o 0 10 0 1813.15 1920.08 37.67 o 1 10 0 3802.66 3846.66 93.12 o 3 10 0 1258.78 1277.44 46.80 o 4 10 0 335.70 356.09 24.37 o 5 10 0 1779.53 1895.21 59.62 o 6 10 0 1933.46 2149.57 64.00 o 7 10 0 517.10 487.55 19.47 o 8 10 0 189.50 185.44 15.32 o 9 10 0 640.65 687.55 36.23 o 10 10 0 291.35 257.35 15.46 o 11 10 0 1750.89 1868.25 44.05 o 12 10 0 318.22 298.35 22.05 o 13 10 0 2175.58 2307.52 53.03 o 14 10 0 176.33 158.17 14.60 o 15 10 0 10.96 3.63 14.28 o 16 10 0 97.83 89.78 17.48 o -4 11 0 0.67 0.73 9.69 o -3 11 0 231.07 214.85 23.60 o -2 11 0 3.29 5.88 7.05 o -1 11 0 1041.66 1047.56 31.90 o 0 11 0 0.44 7.55 7.86 o 1 11 0 748.38 757.37 20.58 o 2 11 0 102.75 76.60 14.17 o 4 11 0 3874.68 4061.40 98.09 o 5 11 0 63.23 59.58 12.50 o 6 11 0 160.77 160.79 17.59 o 7 11 0 32.60 31.73 11.29 o 8 11 0 7.90 0.93 5.94 o 9 11 0 90.61 74.45 9.85 o 10 11 0 696.58 699.20 26.38 o 11 11 0 12.26 0.00 7.10 o 12 11 0 15.60 19.38 7.54 o 13 11 0 9.87 0.12 7.62 o 14 11 0 332.01 314.33 20.31 o 15 11 0 29.25 27.60 14.95 o 16 11 0 370.90 368.42 32.34 o -3 12 0 13.66 0.00 13.44 o -2 12 0 317.90 261.30 26.42 o -1 12 0 456.82 479.90 34.18 o 0 12 0 548.44 600.74 37.24 o 1 12 0 20.00 7.73 8.98 o 2 12 0 2414.98 2482.98 78.24 o 3 12 0 479.17 500.54 32.69 o 5 12 0 60.22 37.36 12.07 o 6 12 0 358.61 380.74 28.57 o 7 12 0 3176.09 3419.29 93.83 o 8 12 0 208.78 191.10 21.04 o 9 12 0 14.46 3.47 6.65 o 10 12 0 1650.97 1844.39 46.15 o 11 12 0 125.88 115.75 12.15 o 12 12 0 1081.47 1099.02 36.49 o 13 12 0 3528.27 4064.62 77.12 o 14 12 0 17.98 14.55 8.31 o 15 12 0 28.42 29.09 9.81 o -1 13 0 252.78 224.92 25.28 o 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1191.75 51.71 o -6 -12 1 169.95 179.15 20.67 o -5 -12 1 174.77 158.82 19.57 o -4 -12 1 1724.08 1811.61 80.38 o -3 -12 1 235.90 204.36 22.84 o -2 -12 1 229.12 205.28 22.66 o -1 -12 1 920.43 965.52 48.13 o 0 -12 1 1.40 0.00 10.68 o 1 -12 1 10.16 25.12 12.97 o 2 -12 1 237.62 224.47 25.41 o -16 -11 1 147.57 86.20 17.41 o -15 -11 1 3.60 0.00 8.80 o -14 -11 1 58.79 37.58 15.58 o -13 -11 1 234.53 198.30 15.69 o -12 -11 1 75.64 54.07 9.98 o -11 -11 1 154.13 115.43 14.57 o -10 -11 1 36.76 20.88 10.23 o -9 -11 1 1945.52 2051.83 45.89 o -8 -11 1 795.98 784.55 33.73 o -7 -11 1 46.38 41.75 12.39 o -6 -11 1 10.14 5.03 8.06 o -5 -11 1 147.18 133.19 17.45 o -4 -11 1 888.92 901.02 41.53 o -3 -11 1 119.61 77.01 13.28 o -2 -11 1 195.24 131.72 17.95 o -1 -11 1 959.72 931.72 44.34 o 0 -11 1 81.73 91.45 16.82 o 1 -11 1 860.55 917.13 45.97 o 2 -11 1 153.34 130.18 18.65 o 3 -11 1 50.93 30.89 11.77 o 4 -11 1 43.87 36.41 13.20 o -16 -10 1 1.52 0.00 15.14 o -15 -10 1 64.55 75.88 15.78 o -14 -10 1 203.35 191.35 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