#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:02:55 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180816 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014719.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_2014719_Fobs loop_ _publ_author_name '\.I\,cbudak, Hasan' 'Bulut, Ahmet' '\,Cetin, Naziye' 'Kazak, Canan' _publ_section_title ; Bis(acesulfamato)tetraaquacobalt(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m1 _journal_page_last m3 _journal_volume 61 _journal_year 2005 _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 103.854 _cell_angle_gamma 90.000 _cell_length_a 13.2321 _cell_length_b 8.9874 _cell_length_c 13.9519 _exptl_crystal_F_000 932.00 _reflns_d_resolution_high 0.8152 _cod_data_source_file sk1780Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' canan2 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.04 _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 6360.66 6535.04 113.91 o 4 0 0 31440.79 30851.50 671.15 o 6 0 0 4000.10 4299.60 62.62 o 8 0 0 2311.74 2258.95 53.22 o 10 0 0 2543.72 2573.89 56.74 o 12 0 0 7106.72 6942.84 211.22 o 14 0 0 61.12 49.25 60.82 o 1 1 0 24713.16 24204.01 1114.16 o 3 1 0 23210.27 23408.05 872.33 o 5 1 0 16.64 59.23 25.36 o 7 1 0 6727.60 6559.80 116.20 o 9 1 0 2864.63 2845.87 39.39 o 11 1 0 1110.74 1104.57 38.87 o 13 1 0 3398.32 3251.04 49.43 o 15 1 0 834.12 832.09 50.52 o 0 2 0 91228.68 83285.70 3032.29 o 2 2 0 4924.66 4691.33 158.96 o 4 2 0 5571.33 4844.68 110.89 o 6 2 0 5872.62 6015.42 206.90 o 8 2 0 9597.42 9618.41 235.68 o 10 2 0 478.64 471.69 31.76 o 12 2 0 4827.47 4900.77 61.48 o 14 2 0 27.59 74.49 44.86 o 1 3 0 4170.15 3845.60 102.36 o 3 3 0 1540.57 1455.53 47.89 o 5 3 0 5548.41 5413.42 128.09 o 7 3 0 24133.13 24484.66 686.62 o 9 3 0 6377.60 6595.28 128.43 o 11 3 0 892.33 979.59 35.21 o 13 3 0 311.84 288.31 44.57 o 15 3 0 421.53 470.86 51.39 o 0 4 0 2518.89 2376.89 89.70 o 2 4 0 498.45 389.10 25.94 o 4 4 0 2978.56 2626.28 113.12 o 6 4 0 4706.30 5003.69 136.38 o 8 4 0 8136.31 8229.74 158.42 o 10 4 0 1144.09 1167.93 39.83 o 12 4 0 1595.85 1686.42 54.16 o 14 4 0 94.78 90.90 43.84 o 1 5 0 5982.15 5258.01 119.37 o 3 5 0 1896.76 1949.37 46.68 o 5 5 0 5117.34 5025.97 145.96 o 7 5 0 1930.06 1916.48 50.11 o 9 5 0 747.61 811.64 38.57 o 11 5 0 313.98 356.22 44.72 o 13 5 0 134.70 107.33 46.57 o 0 6 0 6584.71 6365.91 242.55 o 2 6 0 10883.53 9994.81 244.23 o 4 6 0 1125.59 1063.19 42.48 o 6 6 0 145.92 175.55 34.50 o 8 6 0 137.08 184.81 40.61 o 10 6 0 223.62 212.14 40.77 o 12 6 0 491.63 551.82 45.54 o 1 7 0 3794.05 3428.07 95.70 o 3 7 0 1672.82 1650.00 51.51 o 5 7 0 801.47 830.40 39.42 o 7 7 0 580.85 587.07 40.94 o 9 7 0 38.76 72.90 41.44 o 11 7 0 582.52 594.86 49.69 o 0 8 0 10.97 -0.65 45.95 o 2 8 0 4594.32 4148.44 140.32 o 4 8 0 141.91 186.38 37.06 o 6 8 0 2331.32 2481.96 53.00 o 8 8 0 3.63 2.61 43.11 o 10 8 0 1601.13 1657.03 66.40 o 1 9 0 168.12 135.80 33.22 o 3 9 0 398.55 397.82 47.22 o 5 9 0 453.63 444.40 42.98 o 7 9 0 1263.00 1296.50 50.16 o 0 10 0 173.98 221.22 56.65 o 2 10 0 664.32 649.83 38.69 o 4 10 0 16.12 23.28 42.76 o 6 10 0 1779.47 1824.40 77.16 o -15 1 1 152.25 152.44 48.89 o -13 1 1 524.51 517.40 38.94 o -11 1 1 551.15 550.82 34.94 o -9 1 1 244.62 266.06 35.65 o -7 1 1 1693.35 1799.31 30.70 o -5 1 1 775.31 823.90 29.60 o -3 1 1 4468.58 5082.26 77.72 o -1 1 1 141.81 154.44 16.90 o 1 1 1 85.53 100.93 21.00 o 3 1 1 3817.97 3853.98 154.49 o 5 1 1 4193.42 4331.84 115.11 o 7 1 1 20.55 41.40 28.64 o 9 1 1 226.68 209.02 31.91 o 11 1 1 296.75 275.07 37.03 o 13 1 1 703.97 734.94 44.14 o 15 1 1 18.08 6.15 47.27 o -14 2 1 315.80 347.79 43.64 o -12 2 1 1168.83 1167.23 42.49 o -10 2 1 849.60 917.07 34.62 o -8 2 1 441.07 457.95 33.18 o -6 2 1 2818.60 3066.19 72.61 o -4 2 1 6304.51 6356.76 125.58 o -2 2 1 19500.29 19301.32 565.32 o 0 2 1 2447.76 2141.90 51.17 o 2 2 1 721.89 713.59 29.73 o 4 2 1 8391.39 8622.98 406.96 o 6 2 1 158.24 175.46 31.75 o 8 2 1 6040.17 5722.08 198.68 o 10 2 1 2337.55 2259.84 58.98 o 12 2 1 10.18 12.37 40.02 o 14 2 1 963.85 942.62 47.10 o -15 3 1 233.05 229.77 46.81 o -13 3 1 1084.63 1112.43 41.01 o -11 3 1 209.09 221.88 34.49 o -9 3 1 331.70 361.72 36.55 o -7 3 1 197.26 255.76 31.22 o -5 3 1 1915.90 1924.30 51.24 o -3 3 1 1290.43 1236.84 44.86 o -1 3 1 167.10 228.58 22.02 o 1 3 1 126.49 62.10 22.23 o 3 3 1 392.70 321.47 28.55 o 5 3 1 774.08 818.02 34.92 o 7 3 1 0.57 20.01 33.20 o 9 3 1 231.51 284.17 35.98 o 11 3 1 272.05 304.17 34.52 o 13 3 1 1073.48 1021.17 48.27 o -14 4 1 495.89 443.68 45.47 o -12 4 1 1752.33 1766.50 40.23 o -10 4 1 368.52 393.06 37.11 o -8 4 1 631.25 659.37 38.31 o -6 4 1 1.31 6.66 29.36 o -4 4 1 3255.35 3243.09 99.41 o -2 4 1 584.04 509.69 26.30 o 0 4 1 0.91 26.96 23.86 o 2 4 1 326.22 336.61 25.04 o 4 4 1 476.72 501.98 32.57 o 6 4 1 1882.14 1786.28 55.30 o 8 4 1 1769.08 1836.13 49.90 o 10 4 1 138.89 162.73 38.93 o 12 4 1 880.27 936.28 40.18 o 14 4 1 2.96 -5.15 47.63 o -13 5 1 560.29 613.49 51.52 o -11 5 1 300.08 277.53 41.90 o -9 5 1 1182.80 1140.34 37.31 o -7 5 1 691.74 712.70 33.45 o -5 5 1 3468.95 3626.62 97.48 o -3 5 1 223.80 183.71 30.21 o -1 5 1 1716.39 1520.42 45.81 o 1 5 1 68.84 63.24 29.61 o 3 5 1 150.90 151.19 30.11 o 5 5 1 1463.22 1488.49 57.55 o 7 5 1 4.50 16.53 33.95 o 9 5 1 27.57 18.47 37.15 o 11 5 1 1339.01 1373.59 48.84 o 13 5 1 44.43 57.62 50.75 o -12 6 1 590.86 609.04 48.75 o -10 6 1 515.96 592.01 39.47 o -8 6 1 663.16 666.34 38.86 o -6 6 1 296.32 311.07 31.76 o -4 6 1 2016.47 1949.25 44.49 o -2 6 1 66.80 90.32 27.66 o 0 6 1 4177.44 3689.38 74.34 o 2 6 1 638.77 631.01 29.76 o 4 6 1 2272.13 2262.10 55.83 o 6 6 1 3008.06 2931.45 125.25 o 8 6 1 1288.15 1341.80 48.28 o 10 6 1 394.14 436.38 41.92 o 12 6 1 842.67 747.31 54.71 o -11 7 1 314.50 297.74 47.79 o -9 7 1 1295.46 1266.87 45.06 o -7 7 1 1217.36 1173.30 38.23 o -5 7 1 1675.17 1764.04 41.19 o -3 7 1 414.85 451.37 31.06 o -1 7 1 1478.16 1462.64 36.66 o 1 7 1 57.82 48.11 29.42 o 3 7 1 1862.56 1943.44 56.29 o 5 7 1 228.31 215.50 38.52 o 7 7 1 1231.41 1225.39 80.52 o 9 7 1 402.09 456.02 56.25 o 11 7 1 224.14 236.56 48.05 o -10 8 1 73.56 73.19 46.59 o -8 8 1 553.14 645.97 46.50 o -6 8 1 59.21 76.96 37.88 o -4 8 1 128.82 111.48 36.41 o -2 8 1 1.38 7.89 31.51 o 0 8 1 616.00 579.23 32.35 o 2 8 1 396.38 434.67 35.58 o 4 8 1 1957.77 2023.60 46.10 o 6 8 1 11.17 21.94 41.12 o 8 8 1 287.80 293.83 43.90 o 10 8 1 45.13 25.54 48.95 o -9 9 1 296.18 332.00 50.72 o -7 9 1 1.98 17.59 41.96 o -5 9 1 107.76 140.26 42.58 o -3 9 1 0.80 21.13 40.41 o -1 9 1 50.86 45.10 35.02 o 1 9 1 76.50 85.12 35.18 o 3 9 1 367.57 382.75 38.15 o 5 9 1 22.29 14.60 49.47 o 7 9 1 1093.25 1176.64 74.17 o -6 10 1 23.84 40.75 47.78 o -4 10 1 3.03 25.75 46.56 o -2 10 1 100.03 103.38 38.65 o 0 10 1 22.60 44.90 39.09 o 2 10 1 38.05 39.28 41.28 o 4 10 1 124.66 84.94 48.67 o 6 10 1 90.47 86.74 56.76 o -16 0 2 364.95 445.98 84.35 o -14 0 2 2002.97 1911.44 66.84 o -12 0 2 321.27 430.56 47.89 o -10 0 2 5601.68 5632.59 61.58 o -8 0 2 7442.94 7591.07 69.84 o -6 0 2 7569.29 8446.12 88.20 o -4 0 2 14628.37 16189.99 202.97 o -2 0 2 24587.95 26296.26 192.46 o 0 0 2 2138.30 2169.99 73.42 o 2 0 2 12279.59 10909.67 528.54 o 4 0 2 24762.42 23038.12 939.29 o 6 0 2 4118.79 3548.49 82.74 o 8 0 2 4366.23 4144.37 122.46 o 10 0 2 1310.77 1266.73 56.86 o 12 0 2 1531.48 1396.52 64.49 o 14 0 2 129.09 174.94 64.25 o -15 1 2 131.71 116.87 45.32 o -13 1 2 1466.65 1470.86 42.97 o -11 1 2 2154.20 2085.02 39.74 o -9 1 2 11606.00 11785.64 207.94 o -7 1 2 153.99 203.22 27.45 o -5 1 2 9766.09 9221.06 101.42 o -3 1 2 8133.89 8397.47 61.59 o -1 1 2 54155.66 58647.58 2348.66 o 1 1 2 1357.70 1450.51 41.78 o 3 1 2 50340.46 48000.36 2236.97 o 5 1 2 8912.36 9273.91 291.83 o 7 1 2 12230.53 11525.15 225.48 o 9 1 2 2384.48 2362.50 52.77 o 11 1 2 8585.01 8420.60 168.48 o 13 1 2 11.16 22.38 40.66 o 15 1 2 1042.79 935.67 49.13 o -14 2 2 818.82 777.24 41.30 o -12 2 2 313.59 338.80 38.12 o -10 2 2 2520.91 2636.32 76.66 o -8 2 2 7361.57 7794.75 98.70 o -6 2 2 644.71 493.36 28.68 o -4 2 2 22970.34 24493.18 277.05 o -2 2 2 45680.90 47519.62 1435.07 o 0 2 2 159.62 174.79 23.89 o 2 2 2 588.64 599.01 34.16 o 4 2 2 1005.89 918.71 37.93 o 6 2 2 4683.90 4203.86 128.45 o 8 2 2 1173.63 1231.19 34.87 o 10 2 2 4122.28 3856.59 74.67 o 12 2 2 1154.66 1193.32 42.04 o 14 2 2 803.26 821.03 46.04 o -15 3 2 63.15 49.07 49.84 o -13 3 2 363.79 355.48 37.51 o -11 3 2 428.03 494.63 34.77 o -9 3 2 6327.65 6321.46 97.25 o -7 3 2 2890.60 3092.48 49.20 o -5 3 2 12861.82 12384.26 176.31 o -3 3 2 7237.10 7516.11 220.84 o -1 3 2 15623.87 14426.92 468.28 o 1 3 2 20.68 37.85 23.37 o 3 3 2 3384.88 2888.39 82.27 o 5 3 2 1266.32 1412.72 46.13 o 7 3 2 5990.96 5862.66 163.08 o 9 3 2 196.33 234.05 36.86 o 11 3 2 4407.22 4625.06 113.10 o 13 3 2 493.66 560.23 49.06 o -14 4 2 662.48 634.10 44.28 o -12 4 2 389.75 392.64 37.81 o -10 4 2 197.12 264.23 35.02 o -8 4 2 1764.48 1759.62 39.52 o -6 4 2 3175.33 2921.47 74.90 o -4 4 2 5395.05 5443.50 142.03 o -2 4 2 19265.02 18145.46 661.35 o 0 4 2 8322.10 7337.33 193.40 o 2 4 2 53.97 86.34 25.35 o 4 4 2 4361.47 4254.18 162.43 o 6 4 2 1713.32 1570.01 63.47 o 8 4 2 2221.52 2448.78 103.26 o 10 4 2 1105.94 1169.86 43.39 o 12 4 2 736.55 763.54 42.39 o 14 4 2 305.72 274.58 52.22 o -13 5 2 792.25 881.25 45.46 o -11 5 2 4.96 10.31 39.80 o -9 5 2 5115.44 4876.83 94.83 o -7 5 2 91.35 78.38 31.79 o -5 5 2 3423.70 3252.23 91.39 o -3 5 2 388.05 360.24 30.41 o -1 5 2 8237.19 7609.48 187.04 o 1 5 2 5892.24 5237.44 105.57 o 3 5 2 7514.85 6855.03 158.31 o 5 5 2 2725.70 2671.23 102.35 o 7 5 2 4268.98 4404.16 148.41 o 9 5 2 10.92 31.48 42.77 o 11 5 2 184.94 210.41 44.94 o 13 5 2 571.12 558.33 53.79 o -12 6 2 1180.66 1174.34 45.50 o -10 6 2 62.66 72.95 37.20 o -8 6 2 1422.73 1390.20 50.79 o -6 6 2 711.03 680.09 34.44 o -4 6 2 128.73 140.42 30.00 o -2 6 2 3236.65 2943.26 66.90 o 0 6 2 7629.84 7018.01 157.38 o 2 6 2 264.34 213.49 29.46 o 4 6 2 6740.51 6729.40 172.66 o 6 6 2 1288.78 1316.31 61.37 o 8 6 2 2071.50 2214.94 89.26 o 10 6 2 105.45 169.70 42.98 o 12 6 2 360.69 364.02 48.48 o -11 7 2 1012.85 1110.64 50.12 o -9 7 2 1837.87 1773.20 61.66 o -7 7 2 1440.48 1609.11 52.60 o -5 7 2 170.26 165.45 34.03 o -3 7 2 1588.48 1491.89 48.36 o -1 7 2 35.58 66.58 32.32 o 1 7 2 5671.83 5404.03 145.42 o 3 7 2 129.60 143.72 35.08 o 5 7 2 3465.56 3531.84 144.56 o 7 7 2 527.60 601.10 42.91 o 9 7 2 444.37 462.64 43.06 o 11 7 2 50.74 30.50 46.99 o -10 8 2 227.96 246.41 45.63 o -8 8 2 1785.70 1784.15 50.18 o -6 8 2 1229.18 1226.37 42.06 o -4 8 2 289.36 362.93 37.40 o -2 8 2 2754.24 2606.38 94.21 o 0 8 2 211.46 190.19 33.10 o 2 8 2 197.60 184.05 34.26 o 4 8 2 222.92 263.38 39.29 o 6 8 2 753.92 732.19 51.09 o 8 8 2 448.96 420.86 47.36 o 10 8 2 701.19 834.48 54.58 o -9 9 2 101.67 72.55 53.49 o -7 9 2 1756.86 1855.47 48.40 o -5 9 2 58.50 51.71 43.46 o -3 9 2 2062.19 2103.40 64.78 o -1 9 2 6.01 15.28 35.28 o 1 9 2 2212.04 2164.00 73.11 o 3 9 2 251.55 264.68 40.76 o 5 9 2 2285.62 2373.11 94.58 o 7 9 2 3.25 -7.27 53.76 o -6 10 2 95.59 116.14 49.06 o -4 10 2 373.13 408.08 46.19 o -2 10 2 1540.96 1512.23 42.11 o 0 10 2 70.76 64.42 41.39 o 2 10 2 293.12 364.49 40.59 o 4 10 2 316.97 323.20 51.02 o -15 1 3 19.02 -7.28 47.91 o -13 1 3 4.64 28.23 41.60 o -11 1 3 1426.19 1390.92 36.23 o -9 1 3 229.65 216.49 29.67 o -7 1 3 3414.55 3478.13 51.34 o -5 1 3 5959.16 6482.57 72.11 o -3 1 3 541.87 586.02 27.97 o -1 1 3 7397.12 7928.68 287.05 o 1 1 3 1937.48 2121.98 54.97 o 3 1 3 20.07 30.56 28.23 o 5 1 3 2568.51 2559.12 59.29 o 7 1 3 4124.64 3983.16 64.10 o 9 1 3 799.36 754.35 35.61 o 11 1 3 1122.34 1047.51 40.23 o 13 1 3 58.80 80.65 46.77 o -14 2 3 494.04 485.57 44.80 o -12 2 3 1340.22 1399.44 39.92 o -10 2 3 17.15 47.95 30.39 o -8 2 3 1306.82 1382.43 31.00 o -6 2 3 4770.61 5356.16 44.99 o -4 2 3 5804.80 5906.44 56.04 o -2 2 3 33834.11 35036.11 1119.57 o 0 2 3 2233.38 2053.63 78.16 o 2 2 3 1759.11 1686.48 63.69 o 4 2 3 3.00 17.84 30.71 o 6 2 3 138.96 124.53 33.20 o 8 2 3 230.00 234.02 36.58 o 10 2 3 378.28 389.66 38.72 o 12 2 3 0.04 -9.04 45.30 o 14 2 3 97.09 106.86 51.42 o -15 3 3 0.66 7.93 46.42 o -13 3 3 35.41 61.87 37.60 o -11 3 3 839.89 888.93 34.43 o -9 3 3 1532.86 1635.04 38.79 o -7 3 3 1236.22 1330.01 35.53 o -5 3 3 5672.76 5683.21 56.74 o -3 3 3 3.12 16.81 23.71 o -1 3 3 1884.23 1745.33 72.48 o 1 3 3 87.40 95.79 23.66 o 3 3 3 788.66 849.35 36.92 o 5 3 3 2014.60 2130.33 108.77 o 7 3 3 5288.14 5431.70 181.51 o 9 3 3 3750.11 3765.64 116.52 o 11 3 3 1872.19 1839.54 75.26 o 13 3 3 168.04 167.44 48.83 o -14 4 3 383.58 399.53 41.50 o -12 4 3 230.07 227.11 37.88 o -10 4 3 1124.78 1197.29 47.08 o -8 4 3 0.92 0.36 33.42 o -6 4 3 4162.47 4350.34 87.49 o -4 4 3 8476.90 8507.67 219.07 o -2 4 3 12543.54 11743.01 408.53 o 0 4 3 3295.08 3090.28 83.78 o 2 4 3 977.92 932.91 30.34 o 4 4 3 211.43 215.94 34.70 o 6 4 3 564.46 576.33 35.21 o 8 4 3 807.88 839.35 44.66 o 10 4 3 392.21 513.96 54.60 o 12 4 3 445.42 416.34 45.34 o -13 5 3 554.64 587.49 42.02 o -11 5 3 10.85 40.84 38.76 o -9 5 3 2463.30 2485.77 81.80 o -7 5 3 406.73 397.45 31.18 o -5 5 3 713.29 643.46 29.85 o -3 5 3 3376.59 3084.71 69.80 o -1 5 3 756.67 701.68 27.40 o 1 5 3 42.80 42.80 26.63 o 3 5 3 2071.17 1852.54 107.35 o 5 5 3 128.49 174.59 35.22 o 7 5 3 2512.67 2566.27 105.36 o 9 5 3 2154.69 2195.63 75.58 o 11 5 3 540.66 504.60 50.38 o 13 5 3 267.04 177.32 74.81 o -12 6 3 118.46 119.89 45.73 o -10 6 3 1435.32 1382.22 39.27 o -8 6 3 311.36 344.43 34.19 o -6 6 3 677.56 727.89 34.76 o -4 6 3 2258.69 2245.54 73.44 o -2 6 3 396.87 418.95 29.86 o 0 6 3 352.42 365.59 28.82 o 2 6 3 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