#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212974.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_2212974_Fobs loop_ _publ_author_name 'Savinkina, Elena V.' 'Buravlev, Eugeny A.' 'Zamilatskov, Ilia A.' 'Albov, Dmitry V.' _publ_section_title ; Bis(acetamide-\kO)diiodidozinc(II) ; _journal_coeditor_code NG2233 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1094 _journal_page_last m1095 _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 129.037 _cell_angle_gamma 90.000 _cell_length_a 18.6208 _cell_length_b 22.7722 _cell_length_c 14.3500 _exptl_crystal_F_000 3200.00 _reflns_d_resolution_high 0.8115 _[local]_cod_data_source_file ng2233Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' znaa in I 2/a New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1390.13 _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 9946.50 12605.18 204.14 o 4 0 0 1510653.00 1484374.13 29310.23 o 6 0 0 6191.06 5457.95 312.21 o 8 0 0 542673.06 641880.81 4035.39 o 10 0 0 43081.70 44502.79 850.95 o 12 0 0 61386.02 61134.29 1029.31 o 14 0 0 47.76 60.14 364.90 o 16 0 0 1974.26 2082.11 466.50 o 1 1 0 2492.97 3311.60 86.48 o 3 1 0 121054.34 113343.66 1129.38 o 5 1 0 179454.36 191214.69 1472.49 o 7 1 0 4069.30 4530.80 306.38 o 9 1 0 25739.73 30566.26 709.45 o 11 1 0 9357.50 9257.20 465.05 o 13 1 0 35661.52 33746.75 822.04 o 15 1 0 434.14 672.02 405.09 o 17 1 0 12024.55 9347.09 685.63 o 0 2 0 9878.50 14093.24 183.34 o 2 2 0 348540.22 330216.06 1772.84 o 4 2 0 2716.46 2654.32 193.46 o 6 2 0 15425.13 17511.07 552.62 o 8 2 0 34056.18 42122.18 771.07 o 10 2 0 49844.07 55804.64 967.89 o 12 2 0 2037.82 1675.34 407.76 o 14 2 0 10221.30 8401.18 568.99 o 16 2 0 11567.44 11447.01 610.37 o 1 3 0 11867.38 14391.94 219.51 o 3 3 0 386.57 841.87 129.82 o 5 3 0 270367.28 252851.88 1861.94 o 7 3 0 1753.03 1935.04 381.48 o 9 3 0 42604.96 52313.65 1167.88 o 11 3 0 2219.12 1870.55 382.95 o 13 3 0 77566.13 78354.41 1275.79 o 15 3 0 366.06 405.09 431.62 o 17 3 0 11345.29 9569.73 681.39 o 0 4 0 1282215.50 1419230.25 24955.35 o 2 4 0 14967.86 16594.19 284.30 o 4 4 0 297449.97 277660.03 1878.88 o 6 4 0 9317.04 9773.99 341.79 o 8 4 0 236699.44 243115.28 2174.25 o 10 4 0 16194.08 18534.26 1009.52 o 12 4 0 24188.21 28728.02 1009.42 o 14 4 0 988.89 928.76 477.83 o 16 4 0 178.81 538.67 464.41 o 1 5 0 2186.52 2784.37 160.61 o 3 5 0 504765.88 440442.34 2564.70 o 5 5 0 7127.83 6262.56 281.44 o 7 5 0 1023.73 1327.53 277.85 o 9 5 0 1434.48 1720.54 334.66 o 11 5 0 29794.05 24036.71 702.23 o 13 5 0 1982.83 509.45 984.39 o 15 5 0 1202.56 1784.63 687.90 o 17 5 0 3837.59 3273.21 602.24 o 0 6 0 94486.63 100845.16 863.50 o 2 6 0 137325.27 134315.23 1082.94 o 4 6 0 13933.51 14614.89 354.34 o 6 6 0 17832.45 20295.66 487.10 o 8 6 0 4531.38 3866.94 365.67 o 10 6 0 20633.03 17369.54 549.80 o 12 6 0 192.62 59.04 351.35 o 14 6 0 6618.62 4161.72 560.51 o 16 6 0 6037.18 6557.84 980.13 o 1 7 0 1633.88 1634.92 181.33 o 3 7 0 6.54 323.34 176.77 o 5 7 0 367054.06 357970.41 2521.74 o 7 7 0 16366.95 17304.93 501.86 o 9 7 0 17104.01 19183.21 590.77 o 11 7 0 510.91 33.79 371.34 o 13 7 0 61188.78 52558.16 1080.27 o 15 7 0 789.17 404.68 435.28 o 17 7 0 5607.00 4427.47 735.21 o 0 8 0 330000.63 321434.75 2150.33 o 2 8 0 45381.02 47852.33 629.61 o 4 8 0 42917.70 44368.13 677.18 o 6 8 0 11610.55 12295.07 448.48 o 8 8 0 9519.95 8661.21 440.96 o 10 8 0 1935.13 2385.33 354.55 o 12 8 0 1684.70 1799.73 431.61 o 14 8 0 3507.36 3493.50 484.59 o 16 8 0 4575.56 4246.26 517.81 o 1 9 0 32683.88 35808.23 554.77 o 3 9 0 326361.13 313616.19 2270.02 o 5 9 0 9492.65 9830.03 393.79 o 7 9 0 272.64 552.48 293.82 o 9 9 0 634.87 922.86 313.15 o 11 9 0 39076.50 36280.64 873.27 o 13 9 0 385.66 72.15 441.81 o 15 9 0 114.33 481.36 481.36 o 0 10 0 173586.73 173286.42 1458.44 o 2 10 0 13286.56 14338.07 405.42 o 4 10 0 10374.32 11866.16 426.70 o 6 10 0 24056.28 26754.16 628.74 o 8 10 0 20.93 773.13 328.83 o 10 10 0 905.91 999.75 407.72 o 12 10 0 602.16 873.51 451.73 o 14 10 0 9227.74 7983.64 641.93 o 16 10 0 4739.30 5802.90 643.72 o 1 11 0 162150.75 160188.11 1465.01 o 3 11 0 44153.56 48068.35 758.48 o 5 11 0 24628.84 26025.30 615.03 o 7 11 0 10916.37 12035.14 532.28 o 9 11 0 13454.24 12850.13 566.05 o 11 11 0 3124.93 3155.77 496.89 o 13 11 0 5828.98 5241.01 572.23 o 15 11 0 649.24 542.06 569.86 o 0 12 0 23785.19 24960.40 532.03 o 2 12 0 107956.56 111013.35 1240.99 o 4 12 0 2019.80 2265.42 328.53 o 6 12 0 745.22 824.28 362.30 o 8 12 0 18109.30 18166.64 634.07 o 10 12 0 9897.63 10605.53 599.87 o 12 12 0 21.65 173.89 465.76 o 14 12 0 6041.32 5791.92 686.39 o 16 12 0 9647.15 9115.03 796.28 o 1 13 0 889.92 1695.34 293.27 o 3 13 0 76718.89 82589.15 1091.22 o 5 13 0 8393.82 9041.37 468.95 o 7 13 0 3244.78 2859.95 423.19 o 9 13 0 949.43 848.90 446.17 o 11 13 0 13471.44 14405.11 709.42 o 13 13 0 1505.79 1734.38 547.35 o 15 13 0 77.75 233.47 590.28 o 0 14 0 46876.09 50658.79 802.66 o 2 14 0 5453.54 6604.85 411.43 o 4 14 0 58296.22 63206.88 1035.07 o 6 14 0 35358.99 38079.38 807.25 o 8 14 0 2834.88 1959.90 476.77 o 10 14 0 926.98 15.32 504.60 o 12 14 0 4893.42 5380.76 625.33 o 14 14 0 15165.33 18708.60 936.02 o 1 15 0 74416.23 75679.31 1088.32 o 3 15 0 125044.85 133423.53 1572.54 o 5 15 0 8186.39 8409.98 494.17 o 7 15 0 11932.10 12898.70 612.92 o 9 15 0 34164.28 36745.61 988.50 o 11 15 0 6962.50 6195.72 678.23 o 13 15 0 1095.03 1638.41 610.08 o 15 15 0 86.04 145.45 744.99 o 0 16 0 3881.11 3831.42 376.73 o 2 16 0 56183.36 62902.26 1044.73 o 4 16 0 4545.89 5065.88 451.42 o 6 16 0 377.46 756.62 429.40 o 8 16 0 9909.23 10053.17 647.23 o 10 16 0 6413.00 6884.52 639.75 o 12 16 0 459.88 632.20 595.69 o 14 16 0 1176.12 2572.69 713.69 o 1 17 0 8023.81 7701.09 454.10 o 3 17 0 10360.92 9553.98 525.93 o 5 17 0 15577.63 15403.52 671.54 o 7 17 0 634.80 163.34 474.40 o 9 17 0 21.45 241.45 540.12 o 11 17 0 3485.58 3012.00 651.19 o 13 17 0 2849.29 3790.95 711.66 o 0 18 0 1896.89 2191.42 355.80 o 2 18 0 5001.14 4447.86 457.66 o 4 18 0 77748.85 85502.95 1369.10 o 6 18 0 38472.27 42896.10 1060.79 o 8 18 0 4782.17 4307.81 625.18 o 10 18 0 3201.12 4038.66 691.20 o 12 18 0 6563.93 7651.97 841.05 o 1 19 0 22818.89 22131.12 677.00 o 3 19 0 63403.65 66961.56 1215.99 o 5 19 0 13509.03 16908.43 737.53 o 7 19 0 985.72 859.29 536.17 o 9 19 0 7728.33 10701.37 750.96 o 11 19 0 8179.68 9906.86 902.31 o 13 19 0 1996.05 3806.78 791.33 o 0 20 0 41141.00 37688.89 862.38 o 2 20 0 8210.93 7831.92 572.15 o 4 20 0 15799.92 17392.80 753.77 o 6 20 0 2277.40 3073.78 593.27 o 8 20 0 254.99 1073.76 572.29 o 10 20 0 177.06 786.95 665.02 o 12 20 0 2072.90 5775.34 828.96 o 1 21 0 14656.86 13872.01 625.08 o 3 21 0 2449.97 2277.05 525.27 o 5 21 0 5500.97 6140.57 697.38 o 7 21 0 1671.36 2557.78 604.31 o 9 21 0 6181.23 7565.82 850.99 o 11 21 0 10.51 296.32 777.66 o 0 22 0 3998.18 4248.13 443.86 o 2 22 0 5470.35 4944.00 599.18 o 4 22 0 33973.36 36996.54 1087.19 o 6 22 0 5497.73 6489.95 713.56 o 8 22 0 10887.79 13585.83 937.80 o 10 22 0 2038.11 2893.26 810.89 o 1 23 0 918.87 509.40 498.85 o 3 23 0 23738.87 25096.09 957.32 o 5 23 0 1793.24 2878.38 623.30 o 7 23 0 2615.92 4338.65 770.93 o 9 23 0 93.33 53.74 778.81 o 0 24 0 33322.92 29999.51 933.18 o 2 24 0 2738.88 2000.07 606.14 o 4 24 0 4842.34 5001.92 670.70 o 6 24 0 0.33 814.11 659.37 o 8 24 0 3027.95 2638.15 848.21 o 1 25 0 7896.10 8176.21 675.10 o 3 25 0 703.42 81.48 618.09 o 5 25 0 1700.28 1841.43 722.20 o 7 25 0 62.94 977.62 767.11 o 0 26 0 32.08 173.01 551.98 o 2 26 0 4884.62 4350.42 708.64 o 4 26 0 1298.44 1572.41 695.59 o 6 26 0 5.48 247.09 782.86 o 1 27 0 787.53 737.48 682.46 o 3 27 0 1896.31 1084.28 731.27 o 0 28 0 12306.29 11407.26 818.18 o -17 1 1 340.20 572.84 531.57 o -15 1 1 301.40 397.98 429.72 o -13 1 1 894.17 705.10 485.37 o -11 1 1 456.27 684.04 402.17 o -9 1 1 4681.09 6611.38 518.32 o -7 1 1 54.84 40.79 300.84 o -5 1 1 8744.84 10363.29 323.69 o -3 1 1 537.96 573.76 108.88 o -1 1 1 178.79 640.37 199.03 o 1 1 1 302.72 473.59 91.00 o 3 1 1 8044.22 8038.58 303.55 o 5 1 1 5379.63 5669.16 539.52 o 7 1 1 3575.74 4317.46 469.77 o 9 1 1 911.54 868.85 407.52 o 11 1 1 1147.07 958.00 359.44 o 13 1 1 2309.40 1313.74 374.53 o 15 1 1 160.57 361.56 361.56 o -18 2 1 390.91 540.03 559.57 o -16 2 1 476.75 1157.77 500.60 o -14 2 1 858.19 1398.48 499.16 o -12 2 1 4131.88 4455.90 575.04 o -10 2 1 17459.77 19238.86 738.94 o -8 2 1 9708.43 10331.03 495.38 o -6 2 1 35304.12 31853.40 548.26 o -4 2 1 45.85 805.67 337.74 o -2 2 1 32660.39 36832.75 531.01 o 0 2 1 372.36 418.44 99.80 o 2 2 1 111097.67 97563.02 1038.16 o 4 2 1 614.38 715.89 205.82 o 6 2 1 24597.41 27076.78 772.89 o 8 2 1 920.24 2243.31 648.07 o 10 2 1 18266.99 19170.29 715.03 o 12 2 1 4512.12 3127.50 422.22 o 14 2 1 1980.95 1401.17 400.56 o 16 2 1 573.97 1120.62 397.06 o -17 3 1 344.88 382.41 582.48 o -15 3 1 2639.10 1938.87 596.33 o -13 3 1 1174.41 411.96 624.65 o -11 3 1 811.58 701.84 471.73 o -9 3 1 1395.51 1750.92 384.63 o -7 3 1 3.06 38.63 402.33 o -5 3 1 4220.29 5388.09 443.46 o -3 3 1 688.46 963.51 200.89 o -1 3 1 2940.89 3742.66 443.78 o 1 3 1 24109.85 25555.74 359.06 o 3 3 1 46.40 146.80 177.13 o 5 3 1 1177.13 1727.79 320.36 o 7 3 1 17170.43 18388.42 595.33 o 9 3 1 300.51 949.06 667.26 o 11 3 1 372.47 188.74 615.85 o 13 3 1 43.26 154.04 394.45 o 15 3 1 1086.18 476.71 382.33 o -18 4 1 37.66 923.40 648.92 o -16 4 1 968.48 929.34 693.99 o -14 4 1 21.53 247.06 576.06 o -12 4 1 6424.89 5785.06 552.83 o -10 4 1 338.93 522.39 522.39 o -8 4 1 4837.89 5426.98 638.32 o -6 4 1 1738.49 1844.62 351.95 o -4 4 1 21510.78 22647.22 463.20 o -2 4 1 1464.17 2267.82 150.51 o 0 4 1 30845.68 36326.54 422.58 o 2 4 1 10967.28 11280.04 268.86 o 4 4 1 999.10 877.98 229.49 o 6 4 1 6120.97 7463.80 434.17 o 8 4 1 9.25 271.50 438.91 o 10 4 1 1140.35 1323.60 448.78 o 12 4 1 101.39 835.61 915.89 o 14 4 1 164.59 487.85 540.29 o 16 4 1 205.05 365.84 427.47 o -17 5 1 362.21 291.05 659.01 o -15 5 1 14316.55 15568.51 795.35 o -13 5 1 3696.09 4642.94 734.22 o -11 5 1 39935.36 39541.14 1386.13 o -9 5 1 26363.80 31649.85 980.23 o -7 5 1 70186.24 70473.31 1121.56 o -5 5 1 104084.77 113830.97 1180.90 o -3 5 1 122095.53 128850.91 1085.63 o -1 5 1 218176.92 225137.80 1613.00 o 1 5 1 56595.17 57423.25 605.44 o 3 5 1 363487.28 321740.69 2175.25 o 5 5 1 110.85 151.11 224.82 o 7 5 1 125222.81 138497.13 1525.10 o 9 5 1 318.68 396.87 411.36 o 11 5 1 34414.81 36253.18 1086.73 o 13 5 1 209.91 37.08 532.34 o 15 5 1 5901.31 5492.88 1129.38 o -18 6 1 2054.65 2239.13 683.18 o -16 6 1 4573.91 3619.45 778.50 o -14 6 1 15625.96 18873.89 1268.68 o -12 6 1 8031.64 7165.44 802.99 o -10 6 1 68651.24 72962.35 1347.10 o -8 6 1 9263.03 9128.26 471.57 o -6 6 1 169140.69 168934.16 1616.29 o -4 6 1 7892.94 9379.73 303.50 o -2 6 1 412736.44 402667.31 2384.92 o 0 6 1 18.31 670.67 148.12 o 2 6 1 507255.66 447248.63 2674.61 o 4 6 1 14646.72 16417.50 413.84 o 6 6 1 133821.42 140832.31 1458.93 o 8 6 1 9575.74 11270.26 485.79 o 10 6 1 37235.91 34859.45 805.02 o 12 6 1 11012.19 8792.48 588.04 o 14 6 1 3807.10 3820.45 653.51 o 16 6 1 2442.27 2201.62 677.05 o -17 7 1 1420.68 401.95 1020.91 o -15 7 1 95.90 231.96 777.74 o -13 7 1 2268.48 1987.83 579.48 o -11 7 1 1021.73 618.00 432.86 o -9 7 1 4460.49 4362.33 376.80 o -7 7 1 23050.59 24224.77 590.42 o -5 7 1 74.55 217.52 217.52 o -3 7 1 61193.25 64163.85 739.51 o -1 7 1 3286.66 3125.30 232.81 o 1 7 1 39012.33 39480.96 532.57 o 3 7 1 57.17 92.60 218.08 o 5 7 1 26845.46 26948.83 573.85 o 7 7 1 34.09 284.10 302.30 o 9 7 1 2170.61 2249.54 342.02 o 11 7 1 941.43 536.62 393.64 o 13 7 1 7.67 123.55 412.51 o 15 7 1 545.35 974.30 450.01 o -16 8 1 26.00 621.23 621.23 o -14 8 1 1570.64 1274.88 511.80 o -12 8 1 2424.21 1318.34 460.72 o -10 8 1 1610.11 1185.39 368.37 o -8 8 1 9556.11 8802.92 454.09 o -6 8 1 9049.73 10029.78 402.07 o -4 8 1 7882.79 8493.06 323.99 o -2 8 1 6789.40 6682.14 262.77 o 0 8 1 9908.99 10515.06 308.99 o 2 8 1 8823.27 7793.79 331.36 o 4 8 1 252.04 868.21 260.65 o 6 8 1 3026.17 2861.87 350.01 o 8 8 1 4110.28 4600.02 421.79 o 10 8 1 1089.12 671.43 380.04 o 12 8 1 371.38 315.32 425.73 o 14 8 1 22.02 359.01 424.06 o 16 8 1 1357.71 689.29 509.19 o -17 9 1 117.94 869.80 503.45 o -15 9 1 24212.64 18729.53 831.70 o -13 9 1 1999.50 2820.53 456.64 o -11 9 1 106010.22 101582.10 1469.00 o -9 9 1 13806.82 14032.54 544.39 o -7 9 1 275765.13 295656.16 2478.29 o -5 9 1 136181.64 142792.70 1409.80 o -3 9 1 176425.83 184067.70 1565.37 o -1 9 1 389848.22 356389.00 4444.07 o 1 9 1 97089.55 95744.52 989.03 o 3 9 1 264504.31 242777.64 1942.95 o 5 9 1 54095.34 61823.28 901.03 o 7 9 1 169953.03 176534.97 1864.83 o 9 9 1 3894.62 3920.17 408.84 o 11 9 1 72318.20 68685.12 1232.18 o 13 9 1 42.06 411.04 417.30 o 15 9 1 15783.18 13654.52 751.74 o -16 10 1 741.28 506.69 493.09 o -14 10 1 6680.47 6461.22 557.87 o -12 10 1 627.63 646.82 426.08 o -10 10 1 32607.88 30148.91 800.91 o -8 10 1 520.17 441.86 326.24 o -6 10 1 129114.32 142389.31 1517.43 o -4 10 1 426.30 648.04 269.67 o -2 10 1 144014.81 147099.95 1347.92 o 0 10 1 4032.36 4822.66 287.40 o 2 10 1 95923.52 94690.52 1070.97 o 4 10 1 7075.21 8571.24 413.84 o 6 10 1 33205.01 34632.40 748.98 o 8 10 1 1859.74 1830.35 377.34 o 10 10 1 11547.38 9987.18 577.67 o 12 10 1 4369.18 3425.58 525.79 o 14 10 1 294.59 232.22 498.72 o -17 11 1 1352.35 735.95 553.56 o -15 11 1 304.16 617.83 525.75 o -13 11 1 2700.80 2711.12 478.21 o -11 11 1 4625.59 4307.29 487.47 o -9 11 1 536.23 843.53 356.95 o -7 11 1 31797.93 34035.29 751.48 o -5 11 1 7443.78 6808.24 403.10 o -3 11 1 79375.73 84087.76 1027.54 o -1 11 1 15407.54 17068.23 315.94 o 1 11 1 59376.11 64614.67 871.81 o 3 11 1 10714.56 12916.50 460.56 o 5 11 1 37222.17 40382.84 788.12 o 7 11 1 10188.78 11402.29 495.41 o 9 11 1 7095.42 6656.41 505.54 o 11 11 1 865.37 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