#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013907.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_2013907_Fobs loop_ _publ_author_name 'Choi, Jong-Ha' 'Oh, In-Gyung' 'Lim, Woo-Taik' 'Park, Ki-Min' _publ_section_title ; cis-Dinitrito(1,4,8,11-tetraazacyclotetradecane-\k^4^N)chromium(III) nitrite ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m238 _journal_page_last m240 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.690 _cell_angle_gamma 90.000 _cell_length_a 9.8780 _cell_length_b 11.8130 _cell_length_c 14.8370 _exptl_crystal_F_000 820.00 _reflns_d_resolution_high 0.7501 _[local]_cod_data_source_file av1172Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.77 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 13259.94 14180.30 351.85 o 4 0 0 255.99 397.29 14.52 o 6 0 0 636.81 814.78 24.61 o 8 0 0 4615.19 4477.49 65.01 o 10 0 0 2491.05 2443.39 56.17 o 12 0 0 1957.12 1911.67 57.43 o 1 1 0 0.38 8.52 0.96 o 3 1 0 207.07 158.95 4.46 o 5 1 0 917.49 955.96 42.14 o 7 1 0 0.05 11.70 6.13 o 9 1 0 53.67 47.49 9.47 o 11 1 0 43.88 50.79 12.04 o 0 2 0 18474.53 17195.20 2109.21 o 2 2 0 1434.92 1424.63 73.01 o 4 2 0 5623.02 5748.08 93.05 o 6 2 0 6432.66 6701.54 112.09 o 8 2 0 642.56 712.72 19.83 o 10 2 0 199.27 229.61 15.61 o 12 2 0 1245.24 1234.95 69.27 o 1 3 0 13950.77 13786.57 1075.05 o 3 3 0 488.84 497.62 24.77 o 5 3 0 2533.13 2773.87 68.21 o 7 3 0 35.46 40.36 6.61 o 9 3 0 197.94 199.01 14.04 o 11 3 0 108.66 101.19 13.81 o 0 4 0 493.05 789.68 100.19 o 2 4 0 1017.89 820.74 56.66 o 4 4 0 3391.39 3082.29 96.95 o 6 4 0 15233.85 16084.08 526.66 o 8 4 0 21.20 24.85 6.75 o 10 4 0 113.89 121.41 13.37 o 12 4 0 220.00 216.47 23.98 o 1 5 0 6173.56 5944.54 479.89 o 3 5 0 916.87 857.81 41.63 o 5 5 0 120.21 131.90 6.02 o 7 5 0 188.00 178.39 10.02 o 9 5 0 564.01 570.01 16.68 o 11 5 0 42.77 44.68 20.98 o 0 6 0 1264.34 1036.38 152.42 o 2 6 0 1184.00 1104.44 77.61 o 4 6 0 31.30 18.11 7.44 o 6 6 0 6648.50 6750.74 244.82 o 8 6 0 74.14 71.56 7.70 o 10 6 0 570.32 560.89 18.14 o 1 7 0 1187.45 1295.17 126.07 o 3 7 0 4026.00 4165.52 207.37 o 5 7 0 983.58 696.94 196.86 o 7 7 0 351.94 387.91 20.86 o 9 7 0 20.88 29.79 6.96 o 11 7 0 361.49 350.58 21.35 o 0 8 0 9511.08 10616.68 2034.10 o 2 8 0 1133.25 1116.63 84.49 o 4 8 0 128.58 109.07 5.82 o 6 8 0 889.02 769.53 150.71 o 8 8 0 275.25 309.40 13.44 o 10 8 0 439.14 464.21 22.65 o 1 9 0 1636.64 1529.03 202.79 o 3 9 0 625.99 643.68 50.19 o 5 9 0 71.09 73.90 8.68 o 7 9 0 221.66 227.84 12.24 o 9 9 0 468.82 475.26 33.76 o 0 10 0 8303.18 6857.13 79.21 o 2 10 0 321.38 288.83 15.99 o 4 10 0 910.06 912.97 25.88 o 6 10 0 115.76 163.66 11.65 o 8 10 0 256.99 276.53 17.71 o 1 11 0 734.12 635.70 36.45 o 3 11 0 730.59 678.89 34.71 o 5 11 0 234.95 217.13 16.49 o 7 11 0 215.92 225.65 25.88 o 0 12 0 510.18 358.79 25.88 o 2 12 0 199.14 197.88 16.28 o 4 12 0 76.44 73.60 12.94 o 6 12 0 173.53 178.86 16.92 o 1 13 0 181.70 173.64 22.09 o 3 13 0 619.20 574.22 34.87 o 5 13 0 1701.34 1601.02 58.06 o 0 14 0 16.89 24.61 17.67 o 2 14 0 33.45 15.03 12.27 o 4 14 0 20.09 23.75 13.50 o 1 15 0 761.16 702.70 28.87 o 3 15 0 649.55 607.77 37.87 o -11 1 1 3035.65 3034.90 46.74 o -9 1 1 123.92 137.79 11.83 o -7 1 1 149.40 158.34 14.36 o -5 1 1 2996.55 2904.24 46.90 o -3 1 1 1288.16 1130.15 25.14 o -1 1 1 27259.80 27880.71 1364.24 o 1 1 1 23827.56 21741.30 1577.16 o 3 1 1 62.66 40.10 4.46 o 5 1 1 352.49 289.30 8.49 o 7 1 1 6173.71 6383.52 78.57 o 9 1 1 323.97 332.67 16.17 o 11 1 1 1030.43 994.40 28.67 o -12 2 1 66.86 89.40 14.39 o -10 2 1 835.37 823.75 24.09 o -8 2 1 347.40 297.94 14.26 o -6 2 1 3670.94 3948.47 91.37 o -4 2 1 312.53 390.86 20.35 o -2 2 1 12386.18 14316.64 515.66 o 0 2 1 224.40 135.31 22.59 o 2 2 1 12349.84 11874.95 344.25 o 4 2 1 820.17 869.10 30.43 o 6 2 1 135.36 164.45 8.55 o 8 2 1 14.94 23.95 8.40 o 10 2 1 516.78 516.32 20.97 o 12 2 1 19.98 3.79 16.09 o -11 3 1 1041.69 993.59 28.30 o -9 3 1 507.68 468.38 18.06 o -7 3 1 2026.36 1975.60 28.07 o -5 3 1 7750.30 8301.53 164.54 o -3 3 1 87.48 87.49 4.44 o -1 3 1 2580.20 2633.19 158.87 o 1 3 1 20379.28 19765.49 2450.46 o 3 3 1 37.48 29.18 3.51 o 5 3 1 2819.74 2718.98 77.42 o 7 3 1 3366.33 3400.35 96.80 o 9 3 1 896.32 857.19 23.52 o 11 3 1 773.73 791.56 26.20 o -12 4 1 2.11 -6.18 14.20 o -10 4 1 27.96 20.32 9.36 o -8 4 1 20.49 18.39 6.13 o -6 4 1 1603.36 1818.18 63.13 o -4 4 1 263.79 285.12 5.23 o -2 4 1 582.87 646.27 38.03 o 0 4 1 5561.69 6211.63 563.78 o 2 4 1 1119.29 1108.90 51.91 o 4 4 1 1213.49 1087.70 31.84 o 6 4 1 1377.89 1454.09 48.55 o 8 4 1 16.15 14.01 6.47 o 10 4 1 152.10 170.20 14.81 o 12 4 1 136.55 178.29 24.30 o -11 5 1 116.58 143.69 15.19 o -9 5 1 417.30 482.18 17.33 o -7 5 1 7215.88 7379.85 370.52 o -5 5 1 25306.25 25210.39 536.57 o -3 5 1 1368.53 1008.97 49.31 o -1 5 1 453.46 670.64 45.09 o 1 5 1 12431.36 12600.97 1219.16 o 3 5 1 6680.61 6373.80 200.24 o 5 5 1 11858.02 11746.04 407.38 o 7 5 1 204.94 262.13 12.89 o 9 5 1 2.69 -2.48 6.46 o 11 5 1 50.27 44.51 13.04 o -10 6 1 25.80 26.39 7.19 o -8 6 1 1074.96 1081.29 23.37 o -6 6 1 504.68 543.32 24.73 o -4 6 1 1092.38 1234.63 64.81 o -2 6 1 8.97 10.09 3.48 o 0 6 1 916.06 793.14 85.86 o 2 6 1 1500.86 1450.05 108.68 o 4 6 1 4524.91 4831.78 225.29 o 6 6 1 62.02 80.79 6.78 o 8 6 1 11.76 16.11 5.65 o 10 6 1 12.47 26.03 8.32 o -11 7 1 782.94 817.31 34.29 o -9 7 1 102.23 107.27 8.86 o -7 7 1 2.53 1.03 5.11 o -5 7 1 814.31 927.91 27.60 o -3 7 1 174.59 196.79 11.21 o -1 7 1 2355.08 2352.34 231.43 o 1 7 1 3332.21 3211.42 320.74 o 3 7 1 314.00 385.91 11.69 o 5 7 1 1107.11 1201.49 58.76 o 7 7 1 1446.23 1573.88 49.87 o 9 7 1 702.29 785.76 32.95 o 11 7 1 238.66 275.17 27.14 o -10 8 1 209.90 214.11 13.45 o -8 8 1 339.74 313.17 11.45 o -6 8 1 1943.99 2149.55 110.76 o -4 8 1 56.24 54.18 6.04 o -2 8 1 1610.60 1771.06 151.99 o 0 8 1 5889.95 6329.95 724.98 o 2 8 1 394.46 479.39 44.06 o 4 8 1 3.69 2.57 3.77 o 6 8 1 1.67 10.16 6.93 o 8 8 1 2277.86 2319.41 46.70 o 10 8 1 516.31 564.14 26.03 o -9 9 1 277.29 287.39 14.35 o -7 9 1 81.45 86.75 7.97 o -5 9 1 157.87 144.30 17.22 o -3 9 1 2.49 2.97 5.20 o -1 9 1 3514.54 3690.50 465.76 o 1 9 1 4705.39 4402.23 557.28 o 3 9 1 33.67 42.80 7.79 o 5 9 1 12.51 14.13 6.79 o 7 9 1 946.47 1007.74 21.21 o 9 9 1 71.11 49.61 20.98 o -8 10 1 717.73 775.81 25.17 o -6 10 1 847.22 822.49 35.34 o -4 10 1 2165.58 1937.12 117.70 o -2 10 1 1418.09 1210.22 25.88 o 0 10 1 867.37 740.30 40.39 o 2 10 1 747.26 768.95 103.00 o 4 10 1 1601.28 1571.55 99.31 o 6 10 1 269.94 249.12 13.19 o 8 10 1 185.84 205.74 17.07 o -7 11 1 14.10 2.19 10.15 o -5 11 1 599.08 542.03 21.18 o -3 11 1 138.51 121.66 16.57 o -1 11 1 385.24 368.99 20.20 o 1 11 1 171.38 180.63 14.95 o 3 11 1 10.66 6.87 9.43 o 5 11 1 121.33 104.27 23.98 o 7 11 1 1060.10 1044.82 42.60 o -6 12 1 1036.52 1121.55 30.32 o -4 12 1 343.20 348.39 18.85 o -2 12 1 1595.49 1296.86 29.89 o 0 12 1 16.02 12.88 12.46 o 2 12 1 871.49 741.59 23.97 o 4 12 1 485.42 480.66 24.46 o 6 12 1 772.98 730.52 37.55 o -5 13 1 1192.92 1196.04 31.66 o -3 13 1 20.60 17.86 11.58 o -1 13 1 6.04 12.18 11.25 o 1 13 1 223.60 197.52 16.92 o 3 13 1 224.97 228.18 18.16 o 5 13 1 383.73 425.38 32.19 o -4 14 1 25.65 21.93 13.16 o -2 14 1 343.70 283.87 45.44 o 0 14 1 2.84 -2.35 11.71 o 2 14 1 1088.16 1016.05 29.76 o 4 14 1 551.81 584.42 36.29 o -3 15 1 0.62 -6.00 19.56 o -1 15 1 129.35 122.08 17.28 o 1 15 1 324.88 311.71 21.64 o -12 0 2 3108.91 3148.03 71.00 o -10 0 2 3686.90 3422.57 64.69 o -8 0 2 882.48 862.74 29.66 o -6 0 2 179.97 124.96 11.68 o -4 0 2 54183.82 59847.00 177.66 o -2 0 2 13122.34 15775.84 97.82 o 0 0 2 40422.49 37552.86 1762.56 o 2 0 2 4938.70 5182.08 224.76 o 4 0 2 398.88 451.39 11.82 o 6 0 2 7266.49 7122.20 71.00 o 8 0 2 9593.97 9478.17 95.93 o 10 0 2 569.09 559.80 30.29 o -11 1 2 0.35 -8.59 8.59 o -9 1 2 162.06 137.91 11.71 o -7 1 2 2.09 4.21 5.69 o -5 1 2 2229.90 2296.43 37.39 o -3 1 2 8220.50 8875.57 46.00 o -1 1 2 0.78 25.59 4.73 o 1 1 2 392.43 516.47 18.05 o 3 1 2 2652.16 2624.69 68.08 o 5 1 2 147.85 158.11 6.51 o 7 1 2 401.49 412.29 15.60 o 9 1 2 49.90 48.82 10.15 o 11 1 2 166.85 159.39 15.84 o -12 2 2 574.71 561.84 33.45 o -10 2 2 995.17 999.20 26.21 o -8 2 2 328.55 379.76 41.81 o -6 2 2 2609.55 2764.44 27.42 o -4 2 2 7732.47 8458.66 138.28 o -2 2 2 3214.94 3484.83 110.55 o 0 2 2 10447.98 10388.99 788.51 o 2 2 2 15391.34 14424.75 725.43 o 4 2 2 4535.63 3887.55 143.20 o 6 2 2 4309.63 4423.72 90.00 o 8 2 2 2005.53 1990.65 69.74 o 10 2 2 620.25 639.61 22.63 o -11 3 2 30.39 20.55 11.00 o -9 3 2 31.32 29.69 8.54 o -7 3 2 7.53 14.35 9.41 o -5 3 2 1628.06 1673.99 15.77 o -3 3 2 1552.18 1597.49 87.87 o -1 3 2 64.04 98.39 3.81 o 1 3 2 17536.84 16945.43 1076.92 o 3 3 2 110.98 90.97 9.59 o 5 3 2 68.45 66.66 5.10 o 7 3 2 1512.87 1595.41 27.92 o 9 3 2 376.38 361.46 17.02 o 11 3 2 28.09 27.34 14.04 o -12 4 2 44.05 39.51 27.45 o -10 4 2 780.92 868.51 28.08 o -8 4 2 40.68 59.34 7.58 o -6 4 2 10548.91 11336.79 113.41 o -4 4 2 6952.64 7089.66 233.70 o -2 4 2 11.75 15.88 2.86 o 0 4 2 142.72 92.29 11.30 o 2 4 2 17997.04 18778.68 842.67 o 4 4 2 1491.61 1394.15 45.50 o 6 4 2 1249.02 1321.70 34.71 o 8 4 2 180.16 181.27 10.45 o 10 4 2 42.61 64.12 12.27 o -11 5 2 120.01 145.32 15.03 o -9 5 2 717.57 704.83 19.08 o -7 5 2 889.64 835.34 16.75 o -5 5 2 381.52 365.99 8.01 o -3 5 2 735.29 704.53 43.91 o -1 5 2 1789.95 1817.19 137.19 o 1 5 2 1019.56 902.70 183.51 o 3 5 2 338.89 374.56 17.70 o 5 5 2 727.04 673.55 94.22 o 7 5 2 103.32 111.02 8.95 o 9 5 2 180.42 190.75 11.88 o 11 5 2 58.43 62.22 13.66 o -10 6 2 2089.93 2087.95 46.52 o -8 6 2 98.03 83.88 9.11 o -6 6 2 1471.92 1435.73 17.51 o -4 6 2 29.35 33.69 4.79 o -2 6 2 659.70 620.75 35.48 o 0 6 2 7319.35 7833.63 868.95 o 2 6 2 14254.85 15478.26 1440.52 o 4 6 2 93.56 115.44 11.68 o 6 6 2 310.49 232.78 57.53 o 8 6 2 155.24 173.71 10.82 o 10 6 2 603.03 623.35 21.52 o -11 7 2 153.99 162.09 11.27 o -9 7 2 324.86 317.40 11.82 o -7 7 2 1242.07 1338.21 38.68 o -5 7 2 2118.20 1972.06 68.03 o -3 7 2 663.73 634.71 36.67 o -1 7 2 471.33 558.29 49.65 o 1 7 2 49.86 116.48 8.71 o 3 7 2 2675.18 2746.33 145.13 o 5 7 2 1408.81 1283.14 242.29 o 7 7 2 2116.83 2040.13 34.47 o 9 7 2 15.39 9.39 10.15 o 11 7 2 311.18 397.29 30.29 o -10 8 2 954.31 958.78 19.54 o -8 8 2 9.63 9.69 5.78 o -6 8 2 420.38 410.04 9.74 o -4 8 2 3366.82 3378.53 240.89 o -2 8 2 1465.11 1569.54 117.24 o 0 8 2 1664.51 1720.66 208.76 o 2 8 2 458.01 443.10 25.95 o 4 8 2 246.98 211.44 15.55 o 6 8 2 2585.30 2034.78 698.33 o 8 8 2 1578.90 1660.19 80.78 o 10 8 2 181.38 217.28 19.88 o -9 9 2 111.03 110.24 9.54 o -7 9 2 83.79 107.69 7.56 o -5 9 2 167.31 188.79 18.76 o -3 9 2 1223.39 1353.35 169.19 o -1 9 2 2814.74 2616.68 362.16 o 1 9 2 30.39 13.34 6.84 o 3 9 2 284.89 284.66 21.28 o 5 9 2 312.44 322.14 13.06 o 7 9 2 1758.28 1754.19 34.47 o 9 9 2 197.79 238.50 19.41 o -8 10 2 190.49 202.60 15.84 o -6 10 2 539.45 556.48 20.63 o -4 10 2 3285.85 3080.65 48.91 o -2 10 2 37.56 33.52 7.56 o 0 10 2 1178.84 1096.50 155.81 o 2 10 2 4.13 9.85 6.86 o 4 10 2 270.20 261.77 22.95 o 6 10 2 785.17 862.39 43.23 o 8 10 2 770.19 836.59 27.45 o -9 11 2 260.97 230.99 25.56 o -7 11 2 486.06 540.64 22.28 o -5 11 2 187.25 187.59 15.70 o -3 11 2 909.38 837.93 23.88 o -1 11 2 1700.04 1427.44 28.98 o 1 11 2 705.69 593.57 31.40 o 3 11 2 47.29 52.38 8.82 o 5 11 2 77.80 76.07 12.71 o 7 11 2 13.40 -10.70 10.70 o -8 12 2 50.19 33.76 19.56 o -6 12 2 31.96 31.79 12.16 o -4 12 2 109.46 100.50 13.72 o -2 12 2 302.89 280.88 23.04 o 0 12 2 731.81 610.40 21.97 o 2 12 2 393.89 334.17 18.50 o 4 12 2 125.07 95.30 19.88 o 6 12 2 93.54 106.98 21.14 o -7 13 2 629.65 599.88 36.61 o -5 13 2 209.19 198.27 25.24 o -3 13 2 41.63 25.40 11.83 o -1 13 2 26.91 15.85 11.48 o 1 13 2 945.64 817.20 25.71 o 3 13 2 1161.68 1089.28 31.40 o 5 13 2 1196.37 1248.67 47.97 o -6 14 2 314.73 302.62 31.24 o -4 14 2 222.71 231.79 20.08 o -2 14 2 6.99 9.27 12.22 o 0 14 2 8.70 -7.18 11.49 o 2 14 2 94.11 115.73 15.92 o 4 14 2 14.50 29.98 19.56 o -3 15 2 499.03 528.48 57.75 o -1 15 2 555.40 501.10 43.23 o 1 15 2 295.51 239.16 20.41 o -11 1 3 1300.80 1218.29 30.23 o -9 1 3 826.22 827.00 28.24 o -7 1 3 33.79 19.97 6.42 o -5 1 3 19027.20 21372.44 197.81 o -3 1 3 15520.15 17146.20 225.91 o -1 1 3 6.24 15.55 1.55 o 1 1 3 2038.65 2045.86 76.86 o 3 1 3 1338.44 1226.68 21.89 o 5 1 3 1818.60 1625.17 31.53 o 7 1 3 5675.34 5591.60 64.85 o 9 1 3 199.36 188.75 14.17 o 11 1 3 392.58 364.80 23.98 o -12 2 3 207.75 195.90 16.39 o -10 2 3 766.69 836.47 29.03 o -8 2 3 3.09 11.02 6.78 o -6 2 3 316.66 355.46 10.25 o -4 2 3 1775.19 2148.09 21.84 o -2 2 3 12727.54 14464.28 487.45 o 0 2 3 15208.40 14755.01 569.30 o 2 2 3 2303.55 2376.37 96.23 o 4 2 3 1039.80 1061.18 36.36 o 6 2 3 45.57 45.46 5.56 o 8 2 3 124.16 133.65 12.38 o 10 2 3 194.95 203.35 19.09 o -11 3 3 954.58 978.65 38.34 o -9 3 3 2613.62 2550.61 74.95 o -7 3 3 825.75 817.73 28.44 o -5 3 3 2294.95 2372.22 44.04 o -3 3 3 1467.94 1338.19 24.20 o -1 3 3 2969.60 2998.84 99.84 o 1 3 3 33937.47 30497.32 2179.62 o 3 3 3 11567.25 11488.90 415.15 o 5 3 3 2153.83 2000.16 69.32 o 7 3 3 1082.48 1054.93 34.75 o 9 3 3 1025.79 1069.12 26.51 o 11 3 3 722.93 692.72 27.14 o -12 4 3 6.97 -10.29 10.29 o -10 4 3 34.61 19.83 9.12 o -8 4 3 13.34 4.52 5.56 o -6 4 3 1406.62 1552.99 45.09 o -4 4 3 1591.98 1571.81 41.81 o -2 4 3 289.90 249.98 6.30 o 0 4 3 17.84 3.26 3.32 o 2 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