#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/38/2223858.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_2223858_Fobs loop_ _publ_author_name 'Peitz, Stephan' 'Peulecke, Normen' 'M\"uller, Bernd H.' 'Spannenberg, Anke' 'Rosenthal, Uwe' _publ_section_title ; Diacetonitrile[N,N'-bis(2,6-diisopropylphenyl)ethane-1,2-diimine]dichloridochromium(II) acetonitrile solvate ; _journal_coeditor_code IM2148 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1336 _journal_volume 65 _journal_year 2009 _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 97.838 _cell_angle_gamma 90.000 _cell_length_a 18.7305 _cell_length_b 13.2462 _cell_length_c 13.9582 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file im2148Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ks780m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.35 _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 57760.00 50508.30 409.63 o 3 0 0 4309.21 4392.22 54.46 o 4 0 0 300.11 266.59 25.99 o 5 0 0 4984.69 5064.41 45.14 o 6 0 0 176.14 140.64 20.11 o 7 0 0 16697.07 16865.58 131.09 o 8 0 0 10036.53 10286.82 55.36 o 9 0 0 30460.53 30822.22 177.09 o 10 0 0 17482.76 17610.18 144.38 o 11 0 0 676.14 744.05 23.46 o 12 0 0 5264.60 5290.42 51.83 o 13 0 0 23.86 25.48 21.50 o 14 0 0 1.94 11.12 19.93 o 15 0 0 156.32 155.37 21.99 o 16 0 0 412.62 415.82 23.36 o 17 0 0 1536.29 1565.12 27.98 o 18 0 0 35.34 55.86 25.21 o 19 0 0 3569.99 3781.87 63.51 o 20 0 0 1030.89 1018.16 27.94 o 21 0 0 1365.44 1381.49 33.15 o 22 0 0 330.99 313.04 31.04 o 23 0 0 44.58 51.76 30.01 o 1 1 0 57093.90 52039.57 793.86 o 2 1 0 6790.41 7352.57 50.13 o 3 1 0 234.85 272.18 19.58 o 4 1 0 221.77 230.96 18.62 o 5 1 0 7965.85 8354.96 45.06 o 6 1 0 2861.03 3428.04 25.01 o 7 1 0 885.63 877.78 17.33 o 8 1 0 2057.46 1882.07 20.46 o 9 1 0 11034.45 11412.98 50.05 o 10 1 0 1682.49 1745.10 19.30 o 11 1 0 7792.23 7704.27 41.03 o 12 1 0 289.00 301.92 15.04 o 13 1 0 861.12 912.57 17.37 o 14 1 0 309.49 310.69 15.22 o 15 1 0 205.43 204.54 15.23 o 16 1 0 176.13 209.30 15.53 o 17 1 0 383.96 382.83 16.90 o 18 1 0 3148.46 3272.25 43.68 o 19 1 0 725.91 776.83 19.38 o 20 1 0 2478.20 2493.06 38.33 o 21 1 0 654.60 685.49 20.15 o 22 1 0 384.85 376.73 19.99 o 23 1 0 16.73 11.26 19.96 o 0 2 0 246.47 270.27 27.13 o 1 2 0 14.34 31.98 18.54 o 2 2 0 382.45 465.16 20.01 o 3 2 0 1732.82 1750.76 24.57 o 4 2 0 10785.06 11641.19 55.49 o 5 2 0 166.76 139.62 14.41 o 6 2 0 2.20 -1.00 13.75 o 7 2 0 1328.13 1684.32 19.05 o 8 2 0 391.55 481.99 17.13 o 9 2 0 7.83 56.38 16.81 o 10 2 0 113.91 61.31 14.55 o 11 2 0 1588.94 1494.56 18.67 o 12 2 0 2026.89 1979.44 20.35 o 13 2 0 404.42 436.07 15.86 o 14 2 0 1519.60 1630.21 18.40 o 15 2 0 12.23 34.36 15.75 o 16 2 0 8.86 33.27 15.72 o 17 2 0 133.34 118.95 16.18 o 18 2 0 464.94 512.08 17.46 o 19 2 0 1719.32 1687.40 23.46 o 20 2 0 79.40 100.96 18.07 o 21 2 0 389.84 375.18 19.27 o 22 2 0 57.96 81.07 19.62 o 23 2 0 334.91 342.14 20.85 o 1 3 0 10654.21 11182.59 63.33 o 2 3 0 3777.94 4146.52 32.42 o 3 3 0 2918.50 3175.53 25.39 o 4 3 0 22189.35 22536.84 125.47 o 5 3 0 21.19 34.99 13.83 o 6 3 0 25.57 22.00 14.59 o 7 3 0 3402.64 3466.55 24.21 o 8 3 0 37.29 24.37 14.62 o 9 3 0 19.44 36.06 15.06 o 10 3 0 539.15 556.02 15.88 o 11 3 0 47.27 39.78 14.17 o 12 3 0 2965.97 3071.45 20.82 o 13 3 0 3978.31 4043.59 39.34 o 14 3 0 153.89 166.26 14.63 o 15 3 0 6.60 19.06 15.94 o 16 3 0 170.99 183.70 16.46 o 17 3 0 3158.29 3030.77 31.41 o 18 3 0 48.87 52.04 16.18 o 19 3 0 147.71 157.75 17.58 o 20 3 0 5.63 5.07 17.57 o 21 3 0 72.88 102.06 18.27 o 22 3 0 382.60 415.03 21.45 o 23 3 0 101.23 124.39 21.16 o 0 4 0 391.71 373.04 22.61 o 1 4 0 20370.76 21526.08 108.76 o 2 4 0 328.28 350.70 17.22 o 3 4 0 110.11 94.42 14.64 o 4 4 0 678.82 695.54 16.31 o 5 4 0 334.19 358.68 16.47 o 6 4 0 4427.54 4701.90 25.91 o 7 4 0 847.34 867.84 17.94 o 8 4 0 6552.15 7017.97 55.96 o 9 4 0 724.24 933.79 16.32 o 10 4 0 584.47 503.01 15.34 o 11 4 0 2430.03 2366.55 19.69 o 12 4 0 108.02 106.15 15.02 o 13 4 0 1897.40 1955.61 19.47 o 14 4 0 515.37 482.84 15.78 o 15 4 0 500.26 550.01 16.90 o 16 4 0 152.58 151.99 16.86 o 17 4 0 2.73 4.97 16.22 o 18 4 0 1045.56 1046.14 18.90 o 19 4 0 521.49 514.30 18.11 o 20 4 0 0.90 15.00 18.08 o 21 4 0 2.02 -5.86 19.21 o 22 4 0 14.71 31.96 20.61 o 23 4 0 66.54 82.40 20.86 o 1 5 0 8.63 36.51 13.95 o 2 5 0 6914.41 7065.74 46.43 o 3 5 0 898.79 875.73 16.84 o 4 5 0 640.28 471.49 16.83 o 5 5 0 2839.37 3061.79 23.88 o 6 5 0 3333.24 3246.41 22.52 o 7 5 0 483.25 500.39 15.92 o 8 5 0 45.55 68.10 13.79 o 9 5 0 1289.24 1276.17 16.97 o 10 5 0 225.89 230.56 15.04 o 11 5 0 218.97 227.90 14.78 o 12 5 0 1098.55 1136.54 16.93 o 13 5 0 244.40 261.99 15.95 o 14 5 0 1953.42 2077.39 22.82 o 15 5 0 1.62 0.47 16.54 o 16 5 0 353.32 367.99 16.86 o 17 5 0 41.82 48.21 17.35 o 18 5 0 461.24 444.26 18.17 o 19 5 0 2.02 22.76 18.14 o 20 5 0 89.06 84.84 18.61 o 21 5 0 58.12 75.58 19.39 o 22 5 0 46.54 73.02 20.92 o 0 6 0 490.46 742.09 23.26 o 1 6 0 13.50 15.61 15.04 o 2 6 0 2550.42 2389.65 20.42 o 3 6 0 821.31 1045.04 17.68 o 4 6 0 7467.40 7774.82 36.29 o 5 6 0 5879.09 5578.15 46.73 o 6 6 0 145.96 163.75 14.75 o 7 6 0 5657.83 5513.76 43.21 o 8 6 0 598.65 671.65 15.93 o 9 6 0 451.29 453.97 15.05 o 10 6 0 3.14 15.39 14.19 o 11 6 0 126.75 100.69 14.53 o 12 6 0 366.06 342.66 14.88 o 13 6 0 595.09 535.24 16.73 o 14 6 0 3236.58 3076.20 33.94 o 15 6 0 2751.97 2739.23 35.50 o 16 6 0 453.20 429.89 17.07 o 17 6 0 429.39 416.42 17.45 o 18 6 0 5.25 7.63 17.62 o 19 6 0 204.66 211.65 17.95 o 20 6 0 0.13 5.83 19.37 o 21 6 0 293.76 344.20 20.17 o 22 6 0 245.93 231.15 21.79 o 1 7 0 2186.60 2155.71 19.98 o 2 7 0 384.50 506.65 15.83 o 3 7 0 11821.29 12085.21 64.62 o 4 7 0 5222.42 5069.69 24.14 o 5 7 0 101.55 158.77 14.77 o 6 7 0 6450.32 6363.65 44.14 o 7 7 0 420.70 328.93 14.79 o 8 7 0 2282.12 2403.76 19.72 o 9 7 0 62.88 58.77 15.48 o 10 7 0 673.87 743.82 16.31 o 11 7 0 1041.77 1025.44 17.28 o 12 7 0 624.32 650.12 16.70 o 13 7 0 6164.35 5998.96 54.87 o 14 7 0 765.11 800.50 17.07 o 15 7 0 200.71 223.65 16.72 o 16 7 0 630.68 605.21 16.73 o 17 7 0 1.26 6.49 17.13 o 18 7 0 644.53 636.64 18.27 o 19 7 0 0.41 20.61 18.66 o 20 7 0 405.45 432.75 20.05 o 21 7 0 24.18 26.57 19.92 o 0 8 0 1797.40 1936.64 24.81 o 1 8 0 8.83 17.35 14.49 o 2 8 0 5900.26 6033.30 50.73 o 3 8 0 495.90 523.05 15.65 o 4 8 0 3246.86 3012.16 27.08 o 5 8 0 1900.08 1794.81 17.88 o 6 8 0 140.19 172.91 14.35 o 7 8 0 928.16 882.89 15.62 o 8 8 0 852.90 838.68 16.96 o 9 8 0 2914.97 2976.55 21.78 o 10 8 0 2836.65 2916.77 24.39 o 11 8 0 1387.60 1326.90 20.68 o 12 8 0 1240.08 1257.17 22.02 o 13 8 0 19.78 33.53 16.20 o 14 8 0 165.92 217.87 17.86 o 15 8 0 319.10 336.80 17.66 o 16 8 0 70.26 71.94 16.73 o 17 8 0 195.83 215.60 18.11 o 18 8 0 49.00 58.96 17.78 o 19 8 0 448.31 465.48 19.24 o 20 8 0 187.15 182.04 20.38 o 1 9 0 47.83 40.65 13.92 o 2 9 0 272.90 318.68 14.99 o 3 9 0 71.39 84.76 13.47 o 4 9 0 167.92 177.77 14.54 o 5 9 0 171.18 182.08 14.10 o 6 9 0 91.25 96.13 14.76 o 7 9 0 305.32 313.56 14.94 o 8 9 0 98.54 118.43 14.82 o 9 9 0 3309.01 3379.60 40.29 o 10 9 0 0.40 14.63 15.21 o 11 9 0 1359.42 1430.08 17.43 o 12 9 0 136.95 154.12 16.75 o 13 9 0 365.44 345.70 17.85 o 14 9 0 128.89 108.96 18.48 o 15 9 0 6.83 18.87 17.05 o 16 9 0 50.98 63.66 17.81 o 17 9 0 56.38 79.72 19.09 o 18 9 0 362.48 424.03 20.34 o 19 9 0 238.03 218.15 20.33 o 20 9 0 464.11 438.94 20.88 o 0 10 0 3810.57 3698.33 44.85 o 1 10 0 463.28 466.61 15.18 o 2 10 0 24.13 34.65 14.25 o 3 10 0 52.11 70.46 14.16 o 4 10 0 1220.67 1302.96 18.31 o 5 10 0 96.47 120.95 15.16 o 6 10 0 833.66 836.83 17.04 o 7 10 0 124.07 113.58 15.65 o 8 10 0 408.04 404.66 15.74 o 9 10 0 169.11 148.99 16.52 o 10 10 0 1115.37 1173.30 17.32 o 11 10 0 218.86 198.61 16.26 o 12 10 0 265.07 265.42 17.56 o 13 10 0 185.49 179.28 16.80 o 14 10 0 482.86 490.06 19.43 o 15 10 0 480.75 531.61 18.34 o 16 10 0 7.83 22.00 18.18 o 17 10 0 216.45 253.12 20.12 o 18 10 0 10.95 -0.98 22.33 o 19 10 0 31.00 36.70 22.35 o 1 11 0 294.79 340.93 15.45 o 2 11 0 5.79 -1.10 14.34 o 3 11 0 73.06 83.64 15.33 o 4 11 0 481.00 531.07 15.89 o 5 11 0 81.24 59.65 14.71 o 6 11 0 1166.18 1244.87 20.72 o 7 11 0 24.61 32.24 15.54 o 8 11 0 3.92 17.55 15.40 o 9 11 0 203.95 197.54 15.78 o 10 11 0 79.96 83.26 16.85 o 11 11 0 123.04 122.85 17.78 o 12 11 0 377.50 367.50 17.64 o 13 11 0 770.90 806.92 19.23 o 14 11 0 76.86 101.22 17.93 o 15 11 0 138.67 147.53 17.70 o 16 11 0 303.69 342.20 20.02 o 17 11 0 5.57 14.98 18.76 o 18 11 0 110.65 137.42 19.70 o 0 12 0 33.12 60.25 21.88 o 1 12 0 513.98 493.89 15.98 o 2 12 0 31.34 28.43 16.76 o 3 12 0 1747.36 1758.31 18.26 o 4 12 0 34.11 66.80 15.12 o 5 12 0 1131.74 1186.24 17.83 o 6 12 0 103.21 111.45 15.54 o 7 12 0 388.39 372.23 16.61 o 8 12 0 273.19 309.55 16.56 o 9 12 0 495.50 489.79 17.13 o 10 12 0 207.74 211.55 17.74 o 11 12 0 0.21 0.99 17.07 o 12 12 0 98.94 125.74 17.21 o 13 12 0 228.32 261.02 19.11 o 14 12 0 193.84 221.60 19.53 o 15 12 0 230.08 259.93 18.75 o 16 12 0 140.42 152.65 20.21 o 1 13 0 59.29 51.84 15.63 o 2 13 0 1147.74 1152.59 18.93 o 3 13 0 95.03 95.83 16.20 o 4 13 0 1384.67 1362.15 18.06 o 5 13 0 0.55 8.28 16.73 o 6 13 0 336.63 321.44 17.10 o 7 13 0 106.21 103.97 16.44 o 8 13 0 1125.18 1088.43 18.59 o 9 13 0 10.24 15.64 16.99 o 10 13 0 41.76 40.81 17.81 o 11 13 0 230.21 267.00 18.24 o 12 13 0 396.96 409.25 19.30 o 13 13 0 147.46 153.02 19.84 o 14 13 0 111.90 118.37 19.65 o 15 13 0 49.27 67.69 20.35 o 0 14 0 2271.57 2249.60 74.74 o 1 14 0 601.77 607.87 18.13 o 2 14 0 198.51 210.89 16.43 o 3 14 0 1334.45 1354.19 18.87 o 4 14 0 1.42 3.83 16.14 o 5 14 0 999.70 942.79 18.46 o 6 14 0 176.02 199.12 17.13 o 7 14 0 740.18 760.04 18.13 o 8 14 0 229.21 270.64 18.92 o 9 14 0 396.17 390.67 18.19 o 10 14 0 286.02 284.90 18.17 o 11 14 0 95.97 100.25 17.98 o 12 14 0 271.89 285.09 20.11 o 13 14 0 1.72 6.23 19.24 o 1 15 0 360.28 361.18 19.47 o 2 15 0 1205.02 1259.06 19.44 o 3 15 0 9.84 15.27 18.50 o 4 15 0 437.80 497.98 17.97 o 5 15 0 130.49 154.32 18.12 o 6 15 0 12.10 31.40 18.19 o 7 15 0 168.57 180.25 18.27 o 8 15 0 135.74 156.96 19.33 o 9 15 0 5.36 8.88 18.95 o 10 15 0 5.27 23.50 19.03 o 0 16 0 54.48 66.59 30.77 o 1 16 0 3.89 14.57 18.13 o 2 16 0 14.28 15.64 19.05 o 3 16 0 4.60 11.21 18.85 o 4 16 0 41.90 58.84 19.35 o 5 16 0 2.54 4.94 18.24 o 6 16 0 9.44 19.99 18.97 o 7 16 0 0.20 -1.52 18.56 o -23 1 1 95.06 99.15 20.44 o -22 1 1 11.06 16.44 20.16 o -21 1 1 229.10 217.33 19.30 o -20 1 1 1204.81 1140.40 24.36 o -19 1 1 17.10 29.70 18.88 o -18 1 1 2065.86 1961.24 24.65 o -17 1 1 305.33 312.82 16.90 o -16 1 1 141.08 129.51 15.40 o -15 1 1 87.28 76.04 14.94 o -14 1 1 144.76 137.77 14.67 o -13 1 1 314.99 315.00 14.53 o -12 1 1 15.54 19.97 13.76 o -11 1 1 1674.14 1568.35 24.90 o -10 1 1 2403.60 2354.29 20.83 o -9 1 1 568.87 541.48 15.89 o -8 1 1 2092.35 1851.65 20.25 o -7 1 1 4329.45 4212.85 28.37 o -6 1 1 1326.64 1326.52 24.96 o -5 1 1 20223.15 19725.04 69.18 o -4 1 1 7782.30 7513.68 39.48 o -3 1 1 686.03 658.38 20.56 o -2 1 1 9152.00 9078.48 52.98 o -1 1 1 9091.15 9495.69 63.98 o 0 1 1 645.95 617.75 23.00 o 1 1 1 1736.82 1943.15 32.08 o 2 1 1 1905.18 1985.37 31.68 o 3 1 1 122.49 130.97 20.33 o 4 1 1 3758.43 3888.07 58.61 o 5 1 1 142.36 896.53 259.23 o 6 1 1 3038.45 3122.55 25.08 o 7 1 1 1563.03 1549.57 39.81 o 8 1 1 51.96 53.23 19.32 o 9 1 1 2.46 25.44 16.09 o 10 1 1 86.40 148.63 26.13 o 11 1 1 1385.00 1151.03 18.13 o 12 1 1 584.35 561.05 16.17 o 13 1 1 278.52 233.17 15.75 o 14 1 1 2.63 -8.74 15.29 o 15 1 1 1.75 -2.01 16.61 o 16 1 1 453.07 394.35 17.81 o 17 1 1 216.23 222.19 17.97 o 18 1 1 519.67 482.57 18.17 o 19 1 1 259.25 224.05 18.62 o 20 1 1 365.04 347.40 18.71 o 21 1 1 107.21 80.92 19.00 o 22 1 1 233.71 239.78 20.51 o 23 1 1 20.35 21.34 22.56 o -23 2 1 3.65 7.70 19.68 o -22 2 1 63.86 76.97 18.45 o -21 2 1 692.27 659.09 22.36 o -20 2 1 142.48 137.02 16.94 o -19 2 1 1952.66 1903.83 35.45 o -18 2 1 542.39 529.17 18.25 o -17 2 1 1136.85 1068.42 17.88 o -16 2 1 1099.35 1074.92 18.57 o -15 2 1 851.13 781.85 20.93 o -14 2 1 219.35 215.63 16.49 o -13 2 1 47.06 224.19 36.72 o -12 2 1 144.03 136.13 20.07 o -11 2 1 1565.85 1407.22 41.39 o -10 2 1 742.76 1135.73 98.19 o -9 2 1 3511.70 3191.42 23.59 o -8 2 1 1052.32 1260.40 20.03 o -7 2 1 2008.83 1683.04 21.01 o -6 2 1 8079.49 8127.98 33.39 o -5 2 1 10915.55 11479.14 40.99 o -4 2 1 21.92 86.75 21.86 o -3 2 1 519.71 517.56 18.87 o -2 2 1 7555.85 7473.92 42.99 o -1 2 1 228.67 262.52 19.73 o 0 2 1 842.08 930.91 23.49 o 1 2 1 183.24 207.67 21.32 o 2 2 1 551.04 489.14 20.98 o 3 2 1 21426.41 20459.28 63.00 o 4 2 1 5902.79 6156.41 34.31 o 5 2 1 496.54 586.52 18.21 o 6 2 1 392.82 662.76 76.75 o 7 2 1 377.65 479.42 17.12 o 8 2 1 1403.91 1341.41 19.97 o 9 2 1 563.12 590.88 28.48 o 10 2 1 14583.95 14045.03 72.81 o 11 2 1 3120.56 2911.42 21.71 o 12 2 1 1380.08 1392.98 19.52 o 13 2 1 5016.96 4922.88 39.88 o 14 2 1 522.02 529.20 16.59 o 15 2 1 1758.09 1768.47 19.42 o 16 2 1 645.85 625.16 17.46 o 17 2 1 589.10 595.75 17.98 o 18 2 1 209.50 186.42 17.96 o 19 2 1 909.43 939.15 20.01 o 20 2 1 655.97 660.55 19.33 o 21 2 1 40.39 39.47 18.99 o 22 2 1 376.39 457.36 20.60 o 23 2 1 22.36 30.41 21.42 o -23 3 1 10.00 0.03 21.33 o -22 3 1 256.85 243.53 19.44 o -21 3 1 26.41 23.39 17.73 o -20 3 1 1184.05 1202.69 20.20 o -19 3 1 20.90 24.28 17.43 o -18 3 1 610.83 623.57 17.35 o -17 3 1 259.63 331.04 17.28 o -16 3 1 117.93 132.13 16.76 o -15 3 1 1410.48 1362.09 35.98 o -14 3 1 143.23 158.86 15.14 o -13 3 1 280.81 330.47 15.65 o -12 3 1 542.46 489.02 15.77 o -11 3 1 356.85 426.80 26.21 o -10 3 1 1277.85 1149.22 17.67 o -9 3 1 183.41 334.42 28.21 o -8 3 1 12440.10 11778.72 57.47 o -7 3 1 4655.46 4785.61 28.50 o -6 3 1 9673.49 9790.08 68.83 o -5 3 1 10.67 9.96 13.72 o -4 3 1 1220.67 1341.19 19.10 o -3 3 1 686.33 568.45 17.25 o -2 3 1 1796.31 1863.55 22.45 o -1 3 1 23145.81 22463.14 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