#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/54/2015431.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_2015431_Fobs loop_ _publ_author_name 'Nesterova, Oksana V.' 'Petrusenko, Svitlana R.' 'Dyakonenko, Viktoria V.' 'Shishkin, Oleg V.' 'Linert, Wolfgang' _publ_section_title ; A three-dimensional framework of bis[tris(ethylenediamine)zinc] tetraiodocadmate diiodide assisted by N---H···I hydrogen bonds ; _journal_coeditor_code GD3008 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m281 _journal_page_last m283 _journal_volume 62 _journal_year 2006 _space_group_IT_number 122 _symmetry_space_group_name_Hall 'I -4 2bw' _symmetry_space_group_name_H-M 'I -4 2 d' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 14.8031 _cell_length_b 14.8031 _cell_length_c 16.9908 _exptl_crystal_F_000 2520.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file gd3008Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KOKO51 in I-42d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 552.95 _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' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' 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 0 2 0 10843.65 11097.96 140.13 o 2 2 0 36520.80 36987.55 465.47 o 1 3 0 1732.21 1661.17 98.49 o 0 4 0 53109.48 53901.08 495.39 o 2 4 0 554.15 592.35 105.09 o 4 4 0 9090.66 9447.30 244.26 o 1 5 0 151995.11 143915.06 3093.15 o 3 5 0 222011.44 219552.63 1695.30 o 0 6 0 71931.67 73707.41 1614.31 o 2 6 0 186653.22 174763.41 3695.22 o 4 6 0 45715.75 48148.16 454.29 o 6 6 0 23126.60 23036.56 419.39 o 1 7 0 25822.65 26361.92 773.29 o 3 7 0 60761.76 59378.40 548.99 o 5 7 0 16463.05 17406.28 259.06 o 0 8 0 70446.95 73168.62 2605.85 o 2 8 0 27730.53 28930.55 1079.97 o 4 8 0 119859.30 116763.26 967.12 o 6 8 0 64482.49 67102.73 612.49 o 8 8 0 14575.56 14778.73 407.87 o 1 9 0 20366.13 20847.30 641.58 o 3 9 0 10869.71 12028.22 233.48 o 5 9 0 9818.25 11189.79 243.40 o 7 9 0 8873.51 10226.76 424.74 o 0 10 0 15834.35 16204.86 435.56 o 2 10 0 4231.51 4184.00 194.53 o 4 10 0 64538.00 67186.66 1838.20 o 6 10 0 9369.95 10056.86 581.38 o 8 10 0 24890.78 23859.58 385.39 o 10 10 0 1979.41 1291.31 939.00 o 1 11 0 15312.48 16328.14 302.78 o 3 11 0 2302.40 2198.09 198.41 o 5 11 0 17246.74 17397.60 319.12 o 7 11 0 3156.47 2682.31 216.55 o 9 11 0 9394.45 9606.75 406.00 o 0 12 0 4569.50 3819.35 228.98 o 2 12 0 77.42 490.59 618.67 o 4 12 0 82.94 267.94 200.72 o 6 12 0 12100.87 13046.40 299.88 o 8 12 0 16478.37 15727.48 348.28 o 10 12 0 11144.11 11117.53 673.57 o 12 12 0 1414.19 1677.66 1243.18 o 1 13 0 14211.45 14714.68 330.00 o 3 13 0 33976.99 32721.22 1066.33 o 5 13 0 6551.66 6870.57 259.46 o 7 13 0 7708.02 8254.01 306.99 o 9 13 0 29173.63 27167.46 453.00 o 11 13 0 7.69 0.00 808.96 o 0 14 0 29869.58 28838.29 486.83 o 2 14 0 23285.07 22356.22 1386.65 o 4 14 0 2764.21 2523.73 235.66 o 6 14 0 2217.11 1880.81 349.33 o 8 14 0 13.66 0.00 780.63 o 10 14 0 3425.86 3722.73 345.72 o 1 15 0 1789.27 1553.49 300.57 o 3 15 0 25005.84 22627.28 840.55 o 5 15 0 649.74 1600.83 754.20 o 7 15 0 1145.14 991.97 755.68 o 9 15 0 2818.62 2445.99 373.19 o 0 16 0 12290.62 11182.63 349.07 o 2 16 0 4664.92 5783.43 309.03 o 4 16 0 4350.20 4263.89 277.86 o 6 16 0 6288.34 6574.42 310.28 o 1 17 0 5.47 282.72 799.77 o 3 17 0 93.45 213.21 433.21 o 0 1 1 46308.05 30156.01 7747.92 o 1 2 1 130682.13 126959.65 1505.18 o 0 3 1 2996.04 2894.34 176.86 o 2 3 1 296756.63 270462.34 3199.45 o 1 4 1 58968.90 60492.32 661.34 o 3 4 1 19431.21 20148.62 246.85 o 0 5 1 1526.96 1691.34 124.33 o 2 5 1 46816.59 48118.24 468.20 o 4 5 1 65721.98 69766.80 590.64 o 1 6 1 11507.73 12674.44 472.25 o 3 6 1 210044.41 210249.91 9349.06 o 5 6 1 4201.65 4591.11 160.44 o 0 7 1 152385.59 148844.83 1949.21 o 2 7 1 40497.75 42512.12 1877.71 o 4 7 1 38556.16 39895.48 423.22 o 6 7 1 60711.16 63616.89 615.06 o 1 8 1 20076.74 19934.49 455.32 o 3 8 1 131722.06 129153.03 3169.35 o 5 8 1 31877.27 33391.46 398.09 o 7 8 1 3743.44 3460.80 308.56 o 0 9 1 34384.14 34579.10 599.25 o 2 9 1 96438.48 93056.48 2599.26 o 4 9 1 10515.14 11472.45 238.00 o 6 9 1 63538.47 63426.39 1203.21 o 8 9 1 4574.25 4609.53 290.22 o 1 10 1 27968.23 28353.33 892.76 o 3 10 1 11679.94 12748.16 263.00 o 5 10 1 14096.45 14285.71 819.38 o 7 10 1 2240.18 2567.54 208.87 o 9 10 1 15733.44 16361.98 326.25 o 0 11 1 7894.86 7770.27 247.23 o 2 11 1 19937.45 20744.38 1422.40 o 4 11 1 15284.71 15166.04 556.92 o 6 11 1 24290.99 23470.17 417.69 o 8 11 1 22580.57 22437.67 386.16 o 10 11 1 12125.32 11377.51 317.57 o 1 12 1 22908.45 23000.88 881.94 o 3 12 1 4534.26 4473.90 307.15 o 5 12 1 50012.02 47542.86 577.93 o 7 12 1 11392.01 10436.30 718.25 o 9 12 1 677.58 0.00 687.89 o 11 12 1 10981.62 12227.38 343.83 o 0 13 1 25801.52 24316.56 672.16 o 2 13 1 8060.78 7710.79 267.20 o 4 13 1 1206.47 1586.80 246.94 o 6 13 1 11208.73 12274.78 297.73 o 8 13 1 2761.12 3307.56 345.25 o 10 13 1 802.64 623.83 742.18 o 1 14 1 19138.81 17930.98 376.77 o 3 14 1 4070.37 4182.68 365.48 o 5 14 1 385.94 1045.25 741.79 o 7 14 1 2778.22 2746.71 250.32 o 9 14 1 3905.01 3979.41 283.11 o 0 15 1 27313.73 27380.09 465.18 o 2 15 1 1024.55 962.55 325.53 o 4 15 1 4772.70 5178.78 296.80 o 6 15 1 6168.55 7571.56 391.56 o 8 15 1 455.98 384.82 786.76 o 1 16 1 7427.18 6751.68 303.15 o 3 16 1 1610.56 1643.76 356.54 o 5 16 1 7785.14 8274.08 321.73 o 7 16 1 8533.60 7546.12 326.33 o 2 17 1 786.99 0.00 522.11 o 4 17 1 1694.15 1449.36 593.14 o 1 1 2 102737.77 93071.75 983.95 o 0 2 2 744.89 854.10 89.57 o 1 3 2 205732.42 188940.25 1213.83 o 3 3 2 39023.47 38405.13 546.13 o 2 4 2 47809.00 47950.47 436.68 o 1 5 2 3349.46 3410.53 136.75 o 3 5 2 70742.84 70765.88 774.23 o 5 5 2 289701.44 284031.78 3023.28 o 0 6 2 158852.69 148423.95 1180.44 o 2 6 2 26946.79 27617.93 430.86 o 4 6 2 127231.83 121305.98 1015.32 o 1 7 2 34227.62 36355.21 383.85 o 3 7 2 40468.33 40157.51 1114.78 o 5 7 2 10843.85 11737.22 217.52 o 7 7 2 12249.57 11972.89 347.95 o 0 8 2 107148.40 105120.66 1163.69 o 2 8 2 11605.78 13146.33 1091.26 o 4 8 2 23267.08 23567.57 326.73 o 6 8 2 284.72 331.25 166.18 o 1 9 2 2170.04 2670.94 169.57 o 3 9 2 99438.98 97379.47 3058.34 o 5 9 2 34766.48 34748.81 1126.06 o 7 9 2 592.47 689.24 186.85 o 9 9 2 22401.56 22883.40 527.69 o 0 10 2 29668.44 31987.89 418.52 o 2 10 2 66533.87 66820.34 1555.04 o 4 10 2 2496.68 2488.18 262.94 o 6 10 2 1042.66 1263.38 192.64 o 8 10 2 53578.84 55200.06 635.47 o 1 11 2 4174.21 4192.13 209.61 o 3 11 2 59461.17 56876.27 1937.45 o 5 11 2 29110.07 30191.06 432.71 o 7 11 2 8936.20 9335.40 369.71 o 9 11 2 10767.83 11606.16 480.25 o 11 11 2 2437.70 2946.20 359.48 o 0 12 2 48534.34 46935.52 583.57 o 2 12 2 97.38 662.43 605.42 o 4 12 2 4406.47 4377.64 229.21 o 6 12 2 13464.63 14738.00 446.38 o 8 12 2 1815.00 1962.96 229.73 o 10 12 2 3049.03 3247.32 347.20 o 1 13 2 11083.08 10564.61 305.43 o 3 13 2 25164.07 25099.17 1426.16 o 5 13 2 2166.15 2164.33 512.23 o 7 13 2 11246.98 10773.24 306.69 o 9 13 2 1362.63 1333.46 1202.26 o 11 13 2 680.63 674.30 839.65 o 0 14 2 2297.58 2327.18 246.31 o 2 14 2 5980.94 5871.78 261.36 o 4 14 2 3372.30 3271.05 312.33 o 6 14 2 10859.23 10673.75 350.90 o 8 14 2 10552.54 11144.29 478.59 o 10 14 2 642.32 1042.90 808.92 o 1 15 2 8017.89 7755.36 298.48 o 3 15 2 4345.27 3266.03 264.10 o 5 15 2 859.59 902.50 424.74 o 7 15 2 4873.66 5289.16 505.18 o 9 15 2 2903.31 3976.61 1354.19 o 0 16 2 17074.82 17314.29 397.08 o 2 16 2 8662.02 9004.88 674.98 o 4 16 2 1481.86 3803.56 1579.97 o 6 16 2 503.92 197.66 707.39 o 1 17 2 1061.58 575.26 669.65 o 3 17 2 8383.46 7589.44 317.65 o 0 1 3 77819.30 79688.62 734.78 o 1 2 3 41975.99 44569.71 1270.94 o 0 3 3 109946.20 101159.62 1949.21 o 1 4 3 31233.40 29936.69 526.81 o 3 4 3 27792.40 28079.40 319.31 o 0 5 3 7296.78 8045.59 291.63 o 2 5 3 55175.66 54122.62 749.77 o 4 5 3 100860.90 96622.31 797.75 o 1 6 3 58702.73 58554.57 846.66 o 3 6 3 114118.95 113331.00 965.97 o 5 6 3 8824.55 10554.46 206.96 o 0 7 3 79428.59 75588.30 2283.17 o 2 7 3 8708.15 8717.82 192.90 o 4 7 3 17974.21 19299.47 817.50 o 6 7 3 64309.21 66060.52 637.91 o 1 8 3 123652.13 115206.97 965.41 o 3 8 3 14309.79 14147.05 251.27 o 5 8 3 17653.38 19256.87 293.28 o 7 8 3 1383.50 1461.10 184.67 o 0 9 3 40714.71 41299.00 485.51 o 2 9 3 8335.84 8188.17 244.59 o 4 9 3 68371.48 64614.28 960.49 o 6 9 3 50542.14 49290.20 1478.84 o 8 9 3 12545.25 13435.59 301.23 o 1 10 3 342.83 481.86 169.82 o 3 10 3 732.62 989.00 260.17 o 5 10 3 38457.53 39221.46 473.29 o 7 10 3 48344.96 48535.68 574.35 o 9 10 3 5614.72 5958.86 258.64 o 0 11 3 19997.41 19706.41 450.61 o 2 11 3 42341.59 41609.49 508.62 o 4 11 3 7213.96 7241.39 253.06 o 6 11 3 2397.68 2570.61 216.25 o 8 11 3 4587.86 5402.08 241.38 o 10 11 3 4284.85 4660.38 400.28 o 1 12 3 38917.86 39380.16 505.98 o 3 12 3 848.20 985.38 322.67 o 5 12 3 17451.20 15785.38 536.69 o 7 12 3 4031.70 4221.40 248.45 o 9 12 3 13993.97 14774.80 639.23 o 11 12 3 11466.47 12554.50 339.73 o 0 13 3 252.32 926.55 664.73 o 2 13 3 14606.33 14630.37 335.59 o 4 13 3 4630.00 4398.82 252.80 o 6 13 3 12529.83 12586.40 401.23 o 8 13 3 8075.61 9213.87 300.62 o 10 13 3 692.63 1159.31 734.11 o 1 14 3 1853.54 2141.38 240.43 o 3 14 3 16587.21 15808.50 1024.93 o 5 14 3 679.25 793.54 773.02 o 7 14 3 1338.72 1829.75 255.82 o 9 14 3 1598.98 2100.60 333.86 o 0 15 3 1829.21 2106.10 250.33 o 2 15 3 1370.66 938.69 302.53 o 4 15 3 5903.51 5685.49 293.33 o 6 15 3 17731.95 17764.47 921.45 o 8 15 3 3028.92 3320.72 1150.99 o 1 16 3 4720.33 4335.14 284.25 o 3 16 3 4533.55 4680.86 658.99 o 5 16 3 6169.45 6062.31 535.28 o 0 17 3 9155.31 8195.86 338.08 o 2 17 3 3366.03 3276.95 287.91 o 0 2 4 94981.48 98324.30 1180.63 o 2 2 4 163620.56 153959.44 1767.42 o 1 3 4 50003.79 51064.46 826.91 o 0 4 4 45236.26 45429.99 1152.41 o 2 4 4 84002.49 86354.08 1369.72 o 4 4 4 44045.18 41813.85 596.82 o 1 5 4 76393.88 73816.31 825.03 o 3 5 4 122092.09 117111.47 963.77 o 0 6 4 305749.59 277498.56 4008.49 o 2 6 4 27204.49 28149.83 442.15 o 4 6 4 40619.71 41414.04 757.30 o 6 6 4 27967.10 29345.63 539.21 o 1 7 4 84085.14 81879.41 722.61 o 3 7 4 50263.46 49782.30 523.99 o 5 7 4 21050.94 21208.61 306.32 o 0 8 4 5649.15 5284.26 205.08 o 2 8 4 6781.93 6163.58 190.31 o 4 8 4 10069.10 10583.56 696.15 o 6 8 4 123694.41 123212.13 2385.71 o 8 8 4 26050.80 25138.50 564.56 o 1 9 4 14460.69 14891.33 270.11 o 3 9 4 18801.28 18744.38 611.48 o 5 9 4 5361.78 5545.32 224.00 o 7 9 4 14260.30 15468.98 314.42 o 0 10 4 58870.95 56389.42 615.60 o 2 10 4 45057.89 42459.34 520.17 o 4 10 4 23842.31 23757.10 748.36 o 6 10 4 12790.23 13987.01 295.33 o 8 10 4 5132.28 5539.39 238.88 o 10 10 4 6794.18 6895.60 388.27 o 1 11 4 19974.62 20617.85 359.53 o 3 11 4 4717.29 5006.83 229.24 o 5 11 4 10669.32 11004.62 289.04 o 7 11 4 13485.75 13775.94 307.13 o 9 11 4 8101.17 9855.98 286.37 o 0 12 4 1788.31 1473.61 216.54 o 2 12 4 30423.36 30109.63 455.81 o 4 12 4 13991.93 13061.62 311.82 o 6 12 4 205.65 829.41 596.18 o 8 12 4 346.92 0.00 754.98 o 10 12 4 454.79 0.00 757.90 o 12 12 4 12188.33 12556.23 526.54 o 1 13 4 12116.21 12906.87 314.92 o 3 13 4 38213.34 36050.48 904.52 o 5 13 4 711.77 543.20 1515.06 o 7 13 4 7496.67 8161.11 381.00 o 9 13 4 13678.48 14619.18 359.57 o 11 13 4 234.66 0.00 755.43 o 0 14 4 86.13 931.36 727.31 o 2 14 4 2919.07 3352.65 245.99 o 4 14 4 14339.84 14662.79 351.49 o 6 14 4 1412.67 1125.54 821.54 o 8 14 4 5445.70 5414.45 306.91 o 10 14 4 9430.44 8751.12 341.23 o 1 15 4 2980.81 3007.17 251.64 o 3 15 4 19730.25 19093.31 413.42 o 5 15 4 1787.15 2206.02 262.14 o 7 15 4 8377.39 7546.93 860.78 o 0 16 4 2.94 945.83 884.55 o 2 16 4 4636.13 4703.53 949.68 o 4 16 4 15380.46 13877.59 1028.23 o 6 16 4 14.49 79.32 776.43 o 1 17 4 2019.25 2607.40 396.05 o 3 17 4 166.28 993.41 842.35 o 0 1 5 18147.66 19153.36 276.98 o 1 2 5 67770.49 73118.63 662.10 o 0 3 5 746.96 660.76 135.87 o 2 3 5 126629.32 126399.14 1041.89 o 1 4 5 267569.03 234244.16 2767.65 o 3 4 5 5581.62 5795.77 207.90 o 0 5 5 69060.67 68847.93 1042.34 o 2 5 5 79854.66 80130.60 728.85 o 4 5 5 4501.98 4369.99 195.67 o 1 6 5 3565.67 3817.05 160.19 o 3 6 5 125187.09 121673.07 1062.19 o 5 6 5 40496.26 40687.36 1306.69 o 0 7 5 1803.15 1416.28 165.23 o 2 7 5 14382.99 15689.90 402.64 o 4 7 5 31728.49 30790.54 390.04 o 6 7 5 89441.48 88028.45 1392.29 o 1 8 5 22887.29 24836.81 327.07 o 3 8 5 19905.93 19537.25 312.66 o 5 8 5 2571.57 3269.28 184.89 o 7 8 5 37500.72 38652.28 492.55 o 0 9 5 86771.44 83616.95 2465.68 o 2 9 5 55943.86 53572.06 584.06 o 4 9 5 39487.65 37976.94 1276.58 o 6 9 5 3406.02 4082.15 214.62 o 8 9 5 36682.01 36130.49 492.89 o 1 10 5 40115.67 39138.31 498.31 o 3 10 5 14128.90 13613.38 288.94 o 5 10 5 231.65 832.97 615.75 o 7 10 5 3140.72 2969.29 222.79 o 9 10 5 14267.66 14887.31 341.21 o 0 11 5 28138.13 29088.05 749.77 o 2 11 5 9564.74 8190.19 380.53 o 4 11 5 8524.74 8203.71 269.59 o 6 11 5 109.42 632.70 1021.64 o 8 11 5 1373.40 1071.24 315.50 o 10 11 5 3018.78 2685.47 256.22 o 1 12 5 20966.29 22350.42 442.15 o 3 12 5 7665.26 6948.12 270.24 o 5 12 5 43924.05 43143.80 912.05 o 7 12 5 5155.15 5346.60 250.93 o 9 12 5 4920.40 6396.38 276.52 o 11 12 5 4585.56 5346.52 1445.45 o 0 13 5 3570.03 3168.02 243.61 o 2 13 5 2409.44 2978.46 363.13 o 4 13 5 8875.00 9284.68 341.02 o 6 13 5 17388.24 17796.40 558.80 o 8 13 5 2145.97 2297.77 246.82 o 10 13 5 6536.02 6549.81 307.02 o 1 14 5 9186.85 8388.07 297.19 o 3 14 5 4675.85 5061.46 268.32 o 5 14 5 7342.23 6382.90 410.16 o 7 14 5 7164.82 7609.59 449.20 o 9 14 5 2386.73 3573.00 1121.36 o 0 15 5 19013.04 18729.09 606.78 o 2 15 5 5078.80 5397.24 273.75 o 4 15 5 1543.23 1266.27 359.78 o 6 15 5 6333.09 5721.88 309.86 o 8 15 5 320.95 332.72 738.05 o 1 16 5 867.66 1130.54 1180.16 o 3 16 5 1339.11 1248.35 819.11 o 5 16 5 7524.89 7103.69 497.65 o 0 17 5 925.90 1491.92 905.31 o 1 1 6 86655.88 97810.07 1126.82 o 0 2 6 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