#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212336.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_2212336_Fobs loop_ _publ_author_name 'Hu, Xi-Lan' 'Xu, Xing-You' 'Wang, Da-Qi' 'Liu, Hai-Feng' 'Ying, Fu-Jun' _publ_section_title ; cis-Acetato(diethylenetriamine)bis(5,5-diphenylhydantoinato-\kN^3^)cobalt(III) ; _journal_coeditor_code RZ2100 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m405 _journal_page_last m406 _journal_volume 63 _journal_year 2007 _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 115.123 _cell_angle_gamma 90.000 _cell_length_a 24.3890 _cell_length_b 12.6330 _cell_length_c 24.6320 _exptl_crystal_F_000 3024.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file rz2100Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061010d in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 681.91 _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 70505.21 75071.75 1519.56 o 4 0 0 119742.67 125256.15 2087.72 o 6 0 0 52226.76 52323.32 981.80 o 8 0 0 14892.88 14177.43 398.72 o 10 0 0 75638.13 76859.19 1466.66 o 12 0 0 53461.56 50849.81 1095.07 o 14 0 0 44.20 -151.96 122.72 o 16 0 0 186.75 210.96 153.23 o 18 0 0 59.08 -191.26 160.21 o 20 0 0 17.08 -226.46 161.12 o 22 0 0 9132.93 9607.95 521.63 o 24 0 0 282.72 472.84 279.49 o 26 0 0 1308.06 1550.60 512.33 o 1 1 0 104095.57 112705.62 1867.45 o 3 1 0 297552.25 308269.84 3169.72 o 5 1 0 16646.49 16724.06 241.33 o 7 1 0 1132.01 1420.73 158.36 o 9 1 0 30832.28 30464.61 492.85 o 11 1 0 50.58 -21.76 78.17 o 13 1 0 30363.72 28707.88 528.51 o 15 1 0 1887.72 1818.49 177.62 o 17 1 0 311.19 198.68 122.19 o 19 1 0 5063.21 5483.07 285.81 o 21 1 0 548.57 505.90 168.88 o 23 1 0 2172.20 2531.21 515.70 o 25 1 0 4059.99 4339.34 411.69 o 0 2 0 41701.29 43577.57 770.60 o 2 2 0 51037.60 53606.25 2038.95 o 4 2 0 38308.40 43688.86 669.03 o 6 2 0 38935.48 40764.72 503.26 o 8 2 0 2144.82 2383.95 102.77 o 10 2 0 43583.87 43891.34 577.84 o 12 2 0 20910.26 20770.06 418.21 o 14 2 0 5108.94 4681.46 203.48 o 16 2 0 8441.26 7569.43 426.20 o 18 2 0 68.48 -71.20 117.79 o 20 2 0 411.21 153.29 151.58 o 22 2 0 2299.09 2953.07 277.80 o 24 2 0 612.74 292.94 253.69 o 26 2 0 592.80 534.14 295.93 o 1 3 0 52445.92 60460.54 876.37 o 3 3 0 60533.04 62674.50 1229.62 o 5 3 0 12715.65 13037.19 277.93 o 7 3 0 20023.73 18908.12 293.65 o 9 3 0 35368.28 34894.05 484.23 o 11 3 0 2627.34 2460.57 198.86 o 13 3 0 16245.60 15824.15 369.13 o 15 3 0 537.89 336.41 121.62 o 17 3 0 1399.96 1444.58 184.23 o 19 3 0 2555.55 2885.29 256.78 o 21 3 0 11738.58 11053.90 458.59 o 23 3 0 97.45 -141.30 218.33 o 25 3 0 1287.56 1734.89 382.75 o 0 4 0 7792.24 7992.28 386.64 o 2 4 0 8706.98 9247.08 214.73 o 4 4 0 51803.03 57050.13 874.20 o 6 4 0 4466.21 4804.58 181.12 o 8 4 0 3312.48 3539.12 152.56 o 10 4 0 5368.63 4679.53 167.31 o 12 4 0 11111.36 10424.38 241.53 o 14 4 0 2335.71 2166.44 230.51 o 16 4 0 1536.07 1443.37 177.65 o 18 4 0 6372.36 6114.98 342.37 o 20 4 0 242.30 330.92 189.73 o 22 4 0 1763.58 1571.94 357.96 o 24 4 0 623.69 342.54 290.99 o 1 5 0 30657.38 32945.34 559.07 o 3 5 0 3005.34 2907.71 301.67 o 5 5 0 300.57 254.10 76.81 o 7 5 0 56.67 98.67 76.77 o 9 5 0 15429.35 16627.88 558.29 o 11 5 0 130.14 -109.99 75.31 o 13 5 0 10178.37 9845.66 331.57 o 15 5 0 9216.67 8478.06 457.84 o 17 5 0 1404.11 1024.59 268.89 o 19 5 0 1723.23 1908.04 274.09 o 21 5 0 1015.66 815.43 315.41 o 23 5 0 1020.11 1024.01 336.79 o 0 6 0 73487.79 76266.52 1132.72 o 2 6 0 5889.71 5739.62 190.76 o 4 6 0 18.19 -52.09 68.21 o 6 6 0 58.19 49.84 88.31 o 8 6 0 504.84 475.97 129.20 o 10 6 0 5858.66 4877.14 235.85 o 12 6 0 12163.40 11754.32 375.81 o 14 6 0 627.40 333.70 217.39 o 16 6 0 359.23 -260.66 356.10 o 18 6 0 32.06 -237.47 183.11 o 20 6 0 175.97 -11.86 243.92 o 22 6 0 4172.63 3741.03 947.68 o 24 6 0 323.72 394.45 326.27 o 1 7 0 8465.59 7458.56 307.58 o 3 7 0 45005.49 44619.00 764.97 o 5 7 0 9077.21 8893.24 418.78 o 7 7 0 1280.32 1543.38 235.72 o 9 7 0 10537.57 9378.43 434.72 o 11 7 0 480.37 147.65 131.91 o 13 7 0 6219.78 5488.01 377.84 o 15 7 0 1080.20 971.51 284.96 o 17 7 0 1548.91 1527.62 522.67 o 19 7 0 346.70 404.54 279.04 o 21 7 0 549.91 740.97 321.32 o 23 7 0 429.93 486.30 340.77 o 0 8 0 39950.00 40923.60 921.33 o 2 8 0 1418.48 1571.54 225.86 o 4 8 0 2394.11 2989.88 284.94 o 6 8 0 8192.49 7589.92 380.77 o 8 8 0 4805.40 4819.65 350.53 o 10 8 0 5675.20 6210.38 376.15 o 12 8 0 4023.18 3892.27 414.19 o 14 8 0 346.61 324.95 242.61 o 16 8 0 693.73 716.60 287.63 o 18 8 0 49.26 -24.35 246.81 o 20 8 0 27.88 -370.40 246.93 o 22 8 0 1840.81 2374.98 440.95 o 1 9 0 3577.76 3087.82 169.16 o 3 9 0 108.95 22.54 145.53 o 5 9 0 2563.85 2655.66 305.57 o 7 9 0 1281.24 1024.02 231.75 o 9 9 0 2577.83 2563.37 341.23 o 11 9 0 613.96 504.14 183.88 o 13 9 0 6850.98 6715.46 446.75 o 15 9 0 93.31 57.24 242.14 o 17 9 0 62.27 -262.52 285.44 o 19 9 0 1460.80 1973.00 492.39 o 21 9 0 1553.26 2183.57 656.69 o 0 10 0 15542.22 15009.87 831.33 o 2 10 0 241.09 -125.10 159.11 o 4 10 0 2730.19 2930.06 213.21 o 6 10 0 2237.86 1966.11 545.89 o 8 10 0 320.53 186.03 313.96 o 10 10 0 3722.58 4153.79 435.33 o 12 10 0 1205.56 1380.73 332.83 o 14 10 0 2470.33 2812.21 432.22 o 16 10 0 1246.41 1277.56 355.60 o 18 10 0 87.61 -154.49 255.48 o 1 11 0 307.76 201.60 214.23 o 3 11 0 227.37 -56.91 172.51 o 5 11 0 41.95 -77.90 198.34 o 7 11 0 11.13 -176.46 136.81 o 9 11 0 656.71 335.86 241.83 o 11 11 0 1.73 -77.64 223.58 o 13 11 0 4066.80 4938.21 519.27 o 15 11 0 944.62 701.14 367.97 o 17 11 0 639.38 384.60 303.40 o 0 12 0 2214.03 2720.62 542.61 o 2 12 0 1141.92 785.83 272.32 o 4 12 0 3173.74 3731.79 429.76 o 6 12 0 2481.27 3522.01 415.35 o 8 12 0 11.36 92.66 224.99 o 10 12 0 4541.04 5579.43 604.19 o 12 12 0 3188.09 2261.97 401.38 o 14 12 0 650.27 46.32 280.08 o 1 13 0 1259.13 959.80 601.41 o 3 13 0 15.49 -192.07 219.19 o 5 13 0 137.93 108.67 249.51 o 7 13 0 2244.94 2508.33 395.58 o 9 13 0 1130.30 2015.99 585.51 o 11 13 0 0.09 -88.84 406.33 o 13 13 0 671.78 867.67 469.42 o 0 14 0 3710.53 4387.32 722.81 o 2 14 0 130.69 -223.69 256.62 o 4 14 0 2342.60 2165.11 1126.61 o 6 14 0 839.69 281.66 326.67 o 8 14 0 409.26 891.40 524.44 o 1 15 0 1557.36 2295.69 430.69 o -25 1 1 462.88 589.67 234.77 o -23 1 1 33.06 -88.82 152.24 o -21 1 1 88.12 -126.93 127.29 o -19 1 1 571.33 633.51 162.65 o -17 1 1 1737.25 1681.30 185.03 o -15 1 1 571.48 408.39 127.35 o -13 1 1 4115.88 3810.53 178.18 o -11 1 1 3940.44 4083.89 216.67 o -9 1 1 235.68 155.14 70.47 o -7 1 1 720.27 835.42 74.77 o -5 1 1 2766.04 2576.86 87.48 o -3 1 1 15935.58 16439.28 211.30 o -1 1 1 398.34 552.63 93.88 o 1 1 1 8106.31 9020.23 207.72 o 3 1 1 3987.88 2939.65 91.16 o 5 1 1 14466.34 14754.48 261.02 o 7 1 1 1061.93 1190.19 103.11 o 9 1 1 105.15 140.52 80.01 o 11 1 1 10793.88 10858.05 280.68 o 13 1 1 481.21 220.18 103.30 o 15 1 1 4.14 9.13 100.56 o 17 1 1 214.00 136.60 116.09 o 19 1 1 2626.41 2790.31 497.45 o 21 1 1 976.20 850.95 194.31 o 23 1 1 0.19 -57.72 156.84 o 25 1 1 143.23 -0.26 185.85 o -26 2 1 251.35 260.54 287.87 o -24 2 1 82.43 -203.27 181.39 o -22 2 1 227.26 21.28 152.64 o -20 2 1 1961.32 2389.17 234.92 o -18 2 1 134.67 -166.36 110.90 o -16 2 1 304.06 309.58 112.75 o -14 2 1 4472.47 4868.09 202.79 o -12 2 1 5.52 29.78 81.09 o -10 2 1 1441.66 1607.72 123.45 o -8 2 1 1309.11 1282.86 131.02 o -6 2 1 95.82 4.76 53.63 o -4 2 1 7506.52 7427.70 158.11 o -2 2 1 12996.34 13556.34 455.94 o 0 2 1 331.62 36.46 43.26 o 2 2 1 5458.70 5404.61 190.77 o 4 2 1 2392.62 2597.69 117.15 o 6 2 1 17063.27 17525.48 263.63 o 8 2 1 1955.50 1960.91 94.96 o 10 2 1 6362.43 6229.28 201.82 o 12 2 1 103.18 88.30 134.28 o 14 2 1 1951.26 2006.31 181.55 o 16 2 1 1171.00 1255.88 172.62 o 18 2 1 2171.29 2196.80 221.68 o 20 2 1 15.78 -114.25 131.38 o 22 2 1 6.68 -31.23 149.93 o 24 2 1 316.00 124.37 207.60 o -25 3 1 2.58 -116.87 240.56 o -23 3 1 1034.97 1172.91 523.68 o -21 3 1 11.78 44.45 140.75 o -19 3 1 3171.58 3762.88 273.78 o -17 3 1 0.96 -86.14 105.80 o -15 3 1 1067.07 1272.98 248.43 o -13 3 1 317.38 165.11 81.00 o -11 3 1 1.94 -62.62 57.59 o -9 3 1 13500.33 12556.75 238.96 o -7 3 1 28448.05 29574.85 457.77 o -5 3 1 533.84 362.27 81.29 o -3 3 1 10258.74 11336.10 459.31 o -1 3 1 2414.76 1934.71 87.23 o 1 3 1 43725.33 45724.19 685.84 o 3 3 1 11477.14 12112.77 577.44 o 5 3 1 204.69 178.27 67.70 o 7 3 1 1376.62 1459.24 94.10 o 9 3 1 6289.57 6540.75 168.05 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382.03 o 9 7 1 2047.13 2858.46 500.46 o 11 7 1 87.12 -158.38 110.73 o 13 7 1 62.68 -58.59 196.77 o 15 7 1 1187.51 683.19 273.89 o 17 7 1 158.73 -200.66 207.39 o 19 7 1 153.91 7.74 240.06 o 21 7 1 1.60 184.62 271.14 o -22 8 1 44.11 -246.47 276.77 o -20 8 1 163.44 -288.14 247.06 o -18 8 1 2071.86 1927.90 372.70 o -16 8 1 1457.57 1338.93 501.22 o -14 8 1 4096.83 5042.04 483.41 o -12 8 1 4526.93 4659.14 338.30 o -10 8 1 93.83 6.09 129.18 o -8 8 1 7579.89 7518.16 394.69 o -6 8 1 1525.44 1776.02 421.97 o -4 8 1 6001.34 6030.50 255.66 o -2 8 1 9104.25 8315.76 237.54 o 0 8 1 85.98 -16.41 68.38 o 2 8 1 250.67 99.81 88.53 o 4 8 1 7005.34 6219.63 324.55 o 6 8 1 299.87 158.60 159.80 o 8 8 1 10068.13 9763.28 456.71 o 10 8 1 2363.91 2572.04 342.45 o 12 8 1 20.53 -182.11 192.16 o 14 8 1 1547.71 992.56 292.96 o 16 8 1 147.09 -273.12 218.70 o 18 8 1 213.88 -215.64 250.98 o 20 8 1 90.68 -128.85 536.55 o -21 9 1 133.83 -325.49 288.58 o -19 9 1 82.51 -0.22 311.43 o -17 9 1 1801.67 895.33 319.71 o -15 9 1 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