#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:01:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180944 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/24/2202487.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_2202487_Fobs loop_ _publ_author_name 'Bulut, Ahmet' '\.I\,cbudak, Hasan' 'Ye\,silel, Okan Zafer' '\"Olmez, Halis' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; Diaquabis(1,10-phenanthroline)cobalt(II) diorotate 2.25-hydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m736 _journal_page_last m738 _journal_volume 59 _journal_year 2003 _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 92.435 _cell_angle_gamma 90.000 _cell_length_a 16.1401 _cell_length_b 12.5692 _cell_length_c 16.5650 _exptl_crystal_F_000 1662.00 _reflns_d_resolution_high 0.7237 _cod_data_source_file ci6254Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI6254R C34 H30 CO N8 O12' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.04 _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 26200.32 24867.42 151.73 o 4 0 0 16.55 31.88 29.40 o 6 0 0 4534.76 4495.15 41.78 o 8 0 0 86.84 55.51 23.23 o 10 0 0 7611.62 7644.94 43.47 o 12 0 0 16418.14 16438.35 61.90 o 14 0 0 559.33 596.56 22.27 o 16 0 0 2620.57 2800.66 32.39 o 18 0 0 54.87 53.99 25.55 o 20 0 0 488.81 456.59 29.73 o 22 0 0 308.17 219.79 31.66 o 1 1 0 21.09 29.00 36.24 o 3 1 0 151.94 288.70 30.92 o 5 1 0 83.02 73.60 24.31 o 7 1 0 1250.15 1145.75 26.85 o 9 1 0 16.42 20.46 21.82 o 11 1 0 203.73 204.98 20.07 o 13 1 0 1162.91 1247.90 27.87 o 15 1 0 112.08 122.90 22.67 o 17 1 0 133.17 155.63 22.61 o 19 1 0 45.47 34.65 23.86 o 21 1 0 79.20 69.87 26.17 o 2 2 0 2058.54 1931.52 45.68 o 4 2 0 4630.82 4363.83 50.09 o 6 2 0 15376.10 14642.67 69.98 o 8 2 0 506.73 380.50 22.44 o 10 2 0 902.85 804.59 22.95 o 12 2 0 1445.90 1500.87 28.10 o 14 2 0 919.69 961.29 26.23 o 16 2 0 619.14 666.60 23.01 o 18 2 0 106.90 120.24 25.55 o 20 2 0 319.78 335.96 26.40 o 22 2 0 11.01 27.93 28.72 o 1 3 0 24.81 55.85 32.11 o 5 3 0 1562.86 1612.86 31.54 o 7 3 0 283.19 314.08 24.48 o 9 3 0 5334.56 5486.46 40.81 o 11 3 0 510.82 516.51 22.67 o 13 3 0 1151.12 1209.01 25.44 o 15 3 0 836.28 875.82 25.10 o 17 3 0 63.59 77.90 23.69 o 19 3 0 243.92 214.87 27.87 o 21 3 0 5.68 9.78 28.15 o 0 4 0 12068.74 10801.52 74.79 o 2 4 0 2081.26 2092.80 39.23 o 4 4 0 18239.39 17638.25 78.75 o 6 4 0 34152.18 33906.73 98.48 o 8 4 0 5774.91 5848.87 41.89 o 10 4 0 4221.08 4237.60 37.25 o 12 4 0 8.74 1.70 19.79 o 14 4 0 13.49 4.69 21.82 o 16 4 0 2157.35 2309.14 31.88 o 18 4 0 930.68 898.09 29.17 o 20 4 0 270.27 291.75 26.51 o 1 5 0 269.85 282.59 26.12 o 3 5 0 9182.68 9001.61 58.62 o 5 5 0 105.10 154.67 24.53 o 7 5 0 1399.27 1413.53 30.07 o 9 5 0 145.50 141.16 23.46 o 11 5 0 1508.96 1463.84 29.40 o 13 5 0 125.14 150.88 22.10 o 15 5 0 14.31 27.19 22.95 o 17 5 0 35.72 35.16 25.10 o 19 5 0 20.42 37.42 25.72 o 21 5 0 49.17 38.33 27.76 o 0 6 0 2877.92 2296.93 37.71 o 2 6 0 8009.76 7506.22 53.93 o 4 6 0 208.99 298.31 26.63 o 6 6 0 7957.98 8311.32 51.67 o 8 6 0 591.42 549.02 25.38 o 10 6 0 725.45 775.82 26.46 o 12 6 0 365.18 361.62 23.69 o 14 6 0 496.53 550.38 27.59 o 16 6 0 8.52 27.02 22.05 o 18 6 0 121.47 113.00 29.00 o 20 6 0 229.97 241.21 26.63 o 1 7 0 381.48 358.57 27.08 o 3 7 0 4064.51 3855.74 40.70 o 5 7 0 297.38 325.05 25.50 o 7 7 0 3105.11 3179.47 36.12 o 9 7 0 2167.88 2339.61 32.39 o 11 7 0 217.13 220.69 25.78 o 13 7 0 658.17 600.40 27.81 o 15 7 0 105.10 101.30 24.76 o 17 7 0 85.27 62.58 27.64 o 19 7 0 211.79 197.12 29.23 o 0 8 0 2893.70 2555.04 34.99 o 2 8 0 8570.71 7982.94 51.27 o 4 8 0 1966.18 1870.86 31.77 o 6 8 0 606.80 569.03 26.00 o 8 8 0 2311.45 2364.42 33.35 o 10 8 0 2185.13 2266.34 32.39 o 12 8 0 1139.31 1145.24 28.66 o 14 8 0 1101.48 1094.31 29.85 o 16 8 0 100.64 98.19 26.96 o 18 8 0 8.97 6.95 25.04 o 1 9 0 109.81 126.57 24.48 o 3 9 0 49.64 50.65 23.63 o 5 9 0 965.71 961.80 27.42 o 7 9 0 727.17 722.96 27.08 o 9 9 0 3199.43 3239.22 35.44 o 11 9 0 7.45 21.93 25.04 o 13 9 0 47.08 58.79 22.95 o 15 9 0 1.78 9.10 26.34 o 17 9 0 67.05 66.20 29.51 o 19 9 0 17.41 23.06 26.96 o 0 10 0 809.70 803.35 26.57 o 2 10 0 885.64 899.11 27.08 o 4 10 0 191.78 196.89 24.53 o 6 10 0 38.76 65.41 23.97 o 8 10 0 224.21 247.38 24.82 o 10 10 0 32.98 39.74 24.82 o 12 10 0 1.95 4.92 26.23 o 14 10 0 394.11 361.62 29.62 o 16 10 0 2.67 -18.49 30.24 o 18 10 0 89.22 53.82 32.67 o 1 11 0 526.10 503.23 27.25 o 3 11 0 910.05 942.02 28.38 o 5 11 0 177.46 203.39 26.85 o 7 11 0 11.23 36.57 25.89 o 9 11 0 51.95 42.62 25.78 o 11 11 0 0.92 -8.76 25.16 o 13 11 0 129.48 108.71 29.11 o 15 11 0 36.31 22.84 29.57 o 17 11 0 8.70 16.51 32.05 o 0 12 0 755.55 802.10 28.38 o 2 12 0 114.20 122.16 26.17 o 4 12 0 786.54 859.14 29.62 o 6 12 0 2489.93 2608.18 35.67 o 8 12 0 235.78 243.25 26.96 o 10 12 0 488.67 476.26 28.77 o 12 12 0 275.60 235.39 29.40 o 14 12 0 28.23 15.55 30.13 o 16 12 0 40.83 34.48 32.22 o 1 13 0 23.64 26.85 25.04 o 3 13 0 184.08 198.82 27.13 o 5 13 0 7.96 16.85 26.74 o 7 13 0 21.57 36.69 26.68 o 9 13 0 42.91 52.80 26.57 o 11 13 0 85.15 78.52 27.13 o 13 13 0 4.86 13.23 28.89 o 0 14 0 17.66 23.35 26.34 o 2 14 0 316.38 314.31 29.23 o 4 14 0 988.10 1044.45 34.54 o 6 14 0 131.76 135.16 29.17 o 8 14 0 148.24 163.48 29.17 o 10 14 0 41.22 42.51 30.36 o 12 14 0 52.65 37.71 31.43 o 1 15 0 67.69 98.70 31.20 o 3 15 0 488.78 486.50 32.05 o 5 15 0 65.89 82.48 30.13 o 7 15 0 19.29 11.19 29.73 o 9 15 0 81.32 64.33 30.92 o 11 15 0 11.50 18.26 32.56 o 0 16 0 1954.65 1821.00 41.72 o 2 16 0 305.42 259.42 32.73 o 4 16 0 76.50 86.72 33.97 o 6 16 0 23.59 15.94 32.17 o 8 16 0 1.83 9.33 32.39 o 1 17 0 517.78 357.10 34.65 o 3 17 0 4.40 7.12 33.41 o -21 1 1 52.93 27.36 27.19 o -19 1 1 2.60 21.09 24.99 o -17 1 1 1001.22 1082.44 27.53 o -15 1 1 1456.16 1551.30 28.26 o -13 1 1 5394.90 5727.62 38.04 o -11 1 1 115.87 187.45 20.18 o -9 1 1 166.40 155.91 18.88 o -7 1 1 10357.12 9561.65 55.57 o -5 1 1 3238.00 3259.12 41.04 o -3 1 1 41353.82 39641.52 150.03 o -1 1 1 63524.49 56529.91 234.49 o 1 1 1 4610.98 4222.96 78.35 o 3 1 1 43927.66 42115.33 153.08 o 5 1 1 371.53 334.54 25.50 o 7 1 1 212.93 158.51 22.56 o 9 1 1 14155.17 14407.96 60.88 o 11 1 1 2842.14 2834.53 30.75 o 13 1 1 1654.00 1648.81 27.25 o 15 1 1 1929.41 2021.00 29.90 o 17 1 1 1369.27 1543.83 26.51 o 19 1 1 193.60 168.97 25.72 o 21 1 1 72.21 69.98 27.42 o -22 2 1 6.48 5.99 31.49 o -20 2 1 112.59 97.68 27.19 o -18 2 1 183.17 167.22 23.46 o -16 2 1 2.75 -1.19 20.41 o -14 2 1 0.05 19.90 20.86 o -12 2 1 75.53 38.21 21.03 o -10 2 1 2692.87 2704.00 32.56 o -8 2 1 1999.14 2168.66 32.22 o -6 2 1 200.94 264.73 24.19 o -4 2 1 530.59 511.77 29.45 o -2 2 1 5.95 10.57 28.60 o 0 2 1 18449.57 16290.52 123.46 o 2 2 1 5757.79 5738.53 66.82 o 4 2 1 13280.64 13867.53 78.41 o 6 2 1 2792.00 2884.33 36.63 o 8 2 1 0.32 15.49 22.05 o 10 2 1 2669.05 2814.06 32.17 o 12 2 1 248.91 259.42 23.52 o 14 2 1 1599.36 1657.12 27.42 o 16 2 1 82.49 90.90 21.42 o 18 2 1 0.87 3.39 25.10 o 20 2 1 0.04 22.95 26.12 o 22 2 1 44.39 41.38 27.47 o -21 3 1 279.30 225.27 31.20 o -19 3 1 838.87 742.75 30.87 o -17 3 1 1378.57 1516.19 29.11 o -15 3 1 3.64 -1.41 21.20 o -13 3 1 1001.46 1077.35 25.89 o -11 3 1 52.15 43.92 21.54 o -9 3 1 11009.98 11004.24 53.14 o -7 3 1 8514.66 8430.94 52.06 o -5 3 1 596.47 517.93 26.06 o -3 3 1 9659.32 9387.20 69.59 o -1 3 1 2517.87 2397.66 49.24 o 1 3 1 35197.14 31926.26 124.93 o 5 3 1 9255.76 9306.36 58.96 o 7 3 1 1809.57 1405.39 29.62 o 9 3 1 1953.06 1848.13 29.85 o 11 3 1 301.04 306.39 23.06 o 13 3 1 723.01 778.02 22.89 o 15 3 1 29.29 33.75 22.73 o 17 3 1 477.62 505.38 25.89 o 19 3 1 413.28 437.88 27.13 o 21 3 1 323.97 232.39 29.57 o -20 4 1 1.16 -5.37 29.11 o -18 4 1 4.66 18.37 24.99 o -16 4 1 8.66 17.75 22.27 o -14 4 1 12.95 13.23 22.16 o -12 4 1 198.58 218.60 24.08 o -10 4 1 1096.56 1130.88 25.61 o -8 4 1 5271.07 5815.01 42.96 o -6 4 1 4732.78 4820.82 43.70 o -4 4 1 5043.41 4788.37 46.58 o -2 4 1 444.76 516.51 29.85 o 0 4 1 5080.20 4929.30 54.95 o 2 4 1 10998.48 10744.71 70.78 o 4 4 1 2986.50 2732.66 38.44 o 6 4 1 15573.75 16020.08 69.48 o 8 4 1 562.82 518.38 24.14 o 10 4 1 1367.21 1375.71 28.32 o 12 4 1 1289.53 1439.93 26.00 o 14 4 1 874.00 886.11 26.00 o 16 4 1 57.38 74.39 22.39 o 18 4 1 336.96 365.86 26.68 o 20 4 1 58.59 49.75 28.43 o -21 5 1 210.71 150.99 32.79 o -19 5 1 456.18 425.05 28.83 o -17 5 1 175.01 210.52 26.80 o -15 5 1 68.36 87.68 24.76 o -13 5 1 139.43 136.12 20.52 o -11 5 1 1237.03 1315.00 27.42 o -9 5 1 2517.44 2506.99 31.37 o -7 5 1 7019.48 6640.24 46.52 o -5 5 1 1038.29 908.10 29.11 o -3 5 1 10621.23 9584.32 60.77 o -1 5 1 3395.95 3638.38 43.53 o 1 5 1 12726.37 11392.26 68.63 o 3 5 1 5120.42 4634.72 45.51 o 5 5 1 3160.32 3245.50 38.55 o 7 5 1 27879.00 28182.67 83.95 o 9 5 1 3037.55 2912.37 32.96 o 11 5 1 1171.04 1207.82 27.53 o 13 5 1 401.32 442.35 22.33 o 15 5 1 416.99 415.95 25.33 o 17 5 1 514.07 551.34 27.59 o 19 5 1 241.45 250.37 26.00 o 21 5 1 116.74 92.26 29.68 o -20 6 1 21.49 9.84 30.58 o -18 6 1 0.47 0.73 27.76 o -16 6 1 57.04 31.37 24.31 o -14 6 1 84.67 90.84 23.80 o -12 6 1 64.07 92.71 22.84 o -10 6 1 1532.52 1636.66 30.19 o -8 6 1 749.09 775.53 26.91 o -6 6 1 48.42 40.25 22.16 o -4 6 1 115.65 127.14 25.61 o -2 6 1 1219.77 1179.55 29.96 o 0 6 1 4220.69 3778.52 42.57 o 2 6 1 61.12 69.19 25.89 o 4 6 1 4151.71 3936.35 40.48 o 6 6 1 21582.06 22087.11 77.84 o 8 6 1 456.91 475.25 25.38 o 10 6 1 152.67 135.62 22.16 o 12 6 1 23.24 25.38 24.70 o 14 6 1 1.74 7.41 21.59 o 16 6 1 44.93 42.23 25.61 o 18 6 1 68.84 63.26 25.83 o 20 6 1 27.27 20.92 28.21 o -19 7 1 197.50 177.79 30.75 o -17 7 1 632.81 665.53 28.60 o -15 7 1 1444.12 1408.73 30.41 o -13 7 1 1600.68 1756.44 30.75 o -11 7 1 724.76 775.08 27.47 o -9 7 1 430.75 417.98 25.66 o -7 7 1 414.49 385.76 24.14 o -5 7 1 6162.41 6234.86 45.45 o -3 7 1 6680.29 6233.73 47.20 o -1 7 1 1784.35 1580.80 31.37 o 1 7 1 8032.52 7508.14 52.40 o 3 7 1 3781.80 3345.22 38.27 o 5 7 1 377.95 442.80 26.29 o 7 7 1 1605.16 1610.54 30.53 o 9 7 1 36.27 34.14 24.87 o 11 7 1 3.94 6.22 25.04 o 13 7 1 994.23 1129.69 29.51 o 15 7 1 2.18 -7.63 21.31 o 17 7 1 52.64 68.34 27.47 o 19 7 1 35.69 25.16 30.13 o -18 8 1 1.74 4.13 28.32 o -16 8 1 62.26 64.56 27.42 o -14 8 1 0.61 -8.76 24.53 o -12 8 1 93.62 107.86 23.69 o -10 8 1 368.05 409.50 26.00 o -8 8 1 95.51 73.55 24.25 o -6 8 1 13.78 28.21 23.06 o -4 8 1 635.89 741.33 27.87 o -2 8 1 990.74 934.44 29.11 o 0 8 1 2655.76 2481.33 35.33 o 2 8 1 1.79 7.69 24.70 o 4 8 1 2215.95 2149.95 33.01 o 6 8 1 1514.02 1558.25 30.87 o 8 8 1 1192.16 1147.50 27.19 o 10 8 1 207.42 246.02 26.17 o 12 8 1 447.82 469.03 27.02 o 14 8 1 93.72 102.66 23.97 o 16 8 1 92.41 80.61 27.02 o 18 8 1 10.64 9.16 27.13 o -19 9 1 129.37 145.68 26.91 o -17 9 1 235.00 213.85 28.55 o -15 9 1 466.67 439.12 29.68 o -13 9 1 239.22 243.30 26.80 o -11 9 1 1031.18 1060.95 29.00 o -9 9 1 234.16 251.84 24.99 o -7 9 1 54.63 47.32 22.95 o -5 9 1 16.31 22.44 23.06 o -3 9 1 1534.20 1482.44 29.90 o -1 9 1 2019.03 2011.22 32.45 o 1 9 1 4239.81 4261.40 40.08 o 3 9 1 2645.72 2602.36 35.44 o 5 9 1 179.74 184.57 23.40 o 7 9 1 41.88 48.56 24.36 o 9 9 1 414.51 417.19 26.57 o 11 9 1 671.25 673.33 27.93 o 13 9 1 1054.90 1013.19 30.02 o 15 9 1 80.71 69.31 24.14 o 17 9 1 10.73 6.11 29.40 o -18 10 1 68.84 32.50 32.00 o -16 10 1 283.12 274.85 30.07 o -14 10 1 34.65 50.26 27.13 o -12 10 1 266.19 255.29 25.44 o -10 10 1 221.20 223.92 26.17 o -8 10 1 195.77 223.41 25.44 o -6 10 1 450.21 484.86 26.51 o -4 10 1 1054.78 1082.38 29.40 o -2 10 1 1081.92 1102.22 27.36 o 0 10 1 450.19 419.79 25.66 o 2 10 1 31.96 29.73 23.01 o 4 10 1 639.36 636.41 27.19 o 6 10 1 289.46 308.31 25.10 o 8 10 1 993.41 1025.62 27.59 o 10 10 1 172.91 212.84 24.76 o 12 10 1 196.55 180.10 27.42 o 14 10 1 1.40 -8.31 26.23 o 16 10 1 15.58 5.31 30.07 o 18 10 1 4.10 1.41 28.21 o -17 11 1 8.15 -4.86 29.68 o -15 11 1 48.24 53.42 30.41 o -13 11 1 60.26 72.25 28.43 o -11 11 1 685.73 664.57 27.47 o -9 11 1 670.42 724.15 28.49 o -7 11 1 754.14 873.95 28.21 o -5 11 1 3.27 7.18 26.12 o -3 11 1 1099.47 1205.33 30.64 o -1 11 1 1274.61 1373.00 28.94 o 1 11 1 173.35 154.55 24.70 o 3 11 1 65.02 52.12 24.53 o 5 11 1 2000.77 2048.70 33.24 o 7 11 1 2032.19 2156.28 32.73 o 9 11 1 20.56 35.61 24.93 o 11 11 1 22.49 23.69 26.57 o 13 11 1 14.56 21.54 26.96 o 15 11 1 17.52 3.45 27.93 o 17 11 1 86.50 67.04 29.11 o -14 12 1 35.29 24.14 30.13 o -12 12 1 99.49 103.96 29.51 o -10 12 1 7.56 1.87 25.44 o -8 12 1 58.05 51.33 27.13 o -6 12 1 19.86 30.30 25.61 o -4 12 1 42.05 63.77 25.16 o -2 12 1 89.67 107.75 26.40 o 0 12 1 468.23 444.83 27.13 o 2 12 1 2.18 16.68 24.76 o 4 12 1 542.38 614.03 29.62 o 6 12 1 244.18 261.00 26.74 o 8 12 1 253.50 268.01 27.25 o 10 12 1 142.11 153.59 27.02 o 12 12 1 139.04 103.45 27.25 o 14 12 1 8.89 8.48 30.24 o -13 13 1 4.55 -3.79 30.19 o -11 13 1 16.14 2.26 28.72 o -9 13 1 90.37 99.78 28.32 o -7 13 1 140.21 146.13 28.10 o -5 13 1 222.84 249.24 29.00 o -3 13 1 57.94 54.27 26.85 o -1 13 1 3.35 2.49 26.00 o 1 13 1 36.54 56.53 25.33 o 3 13 1 1924.31 2082.22 35.67 o 5 13 1 1489.54 1576.45 33.07 o 7 13 1 511.67 514.14 29.28 o 9 13 1 37.16 45.96 27.02 o 11 13 1 173.01 120.63 29.34 o 13 13 1 19.13 17.13 30.53 o -12 14 1 67.27 54.21 30.07 o -10 14 1 89.77 93.73 30.19 o -8 14 1 275.47 227.53 29.73 o -6 14 1 272.04 279.65 28.77 o -4 14 1 11.57 24.82 27.47 o -2 14 1 42.91 41.83 27.02 o 0 14 1 25.42 24.25 28.89 o 2 14 1 529.87 561.12 29.11 o 4 14 1 741.27 745.69 31.71 o 6 14 1 36.67 47.09 27.36 o 8 14 1 28.74 35.56 28.38 o 10 14 1 22.76 27.81 29.57 o 12 14 1 6.41 20.80 30.98 o -11 15 1 43.90 6.39 32.62 o -9 15 1 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