#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:15:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180989 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/69/2206940.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_2206940_Fobs loop_ _publ_author_name 'I\,s\?ik, \,Samil' 'K\"oysal, Yavuz' 'Yavuz, Metin' 'Heren, Zerrin' 'Vurucu, Leyla' _publ_section_title ; trans-Diaquabis(ethylenediamine)zinc(II) 2-(sulfanilamido)pyrimidine monohydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2066 _journal_page_last m2068 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.510 _cell_angle_gamma 90.000 _cell_length_a 13.7400 _cell_length_b 14.6581 _cell_length_c 15.9408 _exptl_crystal_F_000 1544.00 _reflns_d_resolution_high 0.7937 _cod_data_source_file dn6244Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' metzer' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.66 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 4719.54 4382.67 92.69 o 2 0 0 543.33 734.41 41.80 o 4 0 0 27519.97 26750.99 292.13 o 5 0 0 229.28 265.81 25.95 o 6 0 0 373.49 279.38 27.90 o 7 0 0 5459.50 5526.82 45.07 o 8 0 0 5668.15 5771.99 45.21 o 9 0 0 2042.39 2036.34 101.20 o 10 0 0 3081.94 3067.23 71.56 o 11 0 0 277.71 341.41 23.79 o 12 0 0 198.58 208.06 23.86 o 13 0 0 1257.60 1319.05 54.12 o 14 0 0 3597.40 3594.32 140.28 o 15 0 0 11.92 1.37 37.52 o 16 0 0 204.17 229.91 32.95 o 17 0 0 232.98 228.90 37.82 o 1 1 0 10780.09 10398.60 78.81 o 2 1 0 7394.42 8657.45 93.55 o 3 1 0 3348.82 3232.67 34.89 o 4 1 0 3581.15 3119.48 29.97 o 5 1 0 4190.48 3724.26 31.71 o 6 1 0 159.87 117.76 16.40 o 7 1 0 35.86 32.41 15.26 o 8 1 0 19216.44 20008.81 155.31 o 9 1 0 12081.95 12349.18 137.76 o 10 1 0 455.56 447.34 17.48 o 11 1 0 2125.92 2340.53 35.82 o 12 1 0 549.07 691.47 22.25 o 13 1 0 1645.26 1768.07 29.34 o 14 1 0 159.96 200.44 20.40 o 15 1 0 421.37 461.57 22.10 o 16 1 0 101.77 110.54 24.04 o 17 1 0 18.99 15.33 26.05 o 1 2 0 9501.76 8719.75 152.22 o 2 2 0 490.72 620.20 25.25 o 3 2 0 561.98 457.46 22.49 o 4 2 0 10976.51 9901.52 108.75 o 5 2 0 19.78 38.05 16.41 o 6 2 0 3159.97 2860.97 26.14 o 7 2 0 680.67 540.14 17.62 o 8 2 0 4091.82 4269.72 31.59 o 9 2 0 1822.11 1887.43 31.48 o 10 2 0 2907.40 2782.02 23.50 o 11 2 0 7.60 -3.28 16.61 o 12 2 0 226.47 242.32 17.95 o 13 2 0 1750.57 1777.92 47.44 o 14 2 0 1768.95 1844.28 47.64 o 15 2 0 37.50 37.92 20.71 o 16 2 0 196.36 189.09 22.24 o 17 2 0 538.91 509.02 34.06 o 1 3 0 21490.95 19519.40 319.74 o 2 3 0 1570.05 1617.24 27.16 o 3 3 0 221.51 281.92 20.17 o 4 3 0 2782.11 2312.11 26.20 o 5 3 0 24938.19 23840.05 186.83 o 6 3 0 1302.49 1163.45 21.20 o 7 3 0 108.10 123.61 16.26 o 8 3 0 6056.23 6203.49 64.77 o 9 3 0 9102.10 9269.83 103.53 o 10 3 0 84.82 96.89 17.55 o 11 3 0 6.87 -0.04 16.64 o 12 3 0 8.86 14.29 17.51 o 13 3 0 1135.68 1200.95 23.10 o 14 3 0 162.57 189.43 20.81 o 15 3 0 144.94 180.06 19.89 o 16 3 0 19.23 9.05 24.08 o 0 4 0 1906.05 2521.74 36.94 o 1 4 0 5689.13 5061.08 83.25 o 2 4 0 113.12 103.52 18.14 o 3 4 0 2118.68 1509.41 22.86 o 4 4 0 2343.18 1870.00 28.32 o 5 4 0 652.31 594.46 18.00 o 6 4 0 7001.88 6809.83 46.14 o 7 4 0 19.29 3.48 16.50 o 8 4 0 1117.98 1151.33 19.16 o 9 4 0 277.85 305.39 16.77 o 10 4 0 1216.03 1166.55 20.27 o 11 4 0 821.63 913.21 19.01 o 12 4 0 4.58 14.21 17.83 o 13 4 0 877.96 1002.69 21.83 o 14 4 0 477.09 494.78 20.96 o 15 4 0 35.69 27.07 20.53 o 16 4 0 80.88 88.84 23.37 o 1 5 0 746.08 653.47 19.43 o 2 5 0 165.98 210.52 17.35 o 3 5 0 71.98 49.79 15.85 o 4 5 0 1675.21 1523.92 22.11 o 5 5 0 20323.13 19584.34 175.01 o 6 5 0 110.07 105.99 16.38 o 7 5 0 380.69 382.73 17.68 o 8 5 0 889.70 887.18 22.20 o 9 5 0 9617.68 10125.02 140.82 o 10 5 0 10.62 -0.74 17.47 o 11 5 0 3.12 -5.57 17.75 o 12 5 0 1440.05 1437.84 41.27 o 13 5 0 371.32 434.32 30.91 o 14 5 0 146.79 168.23 20.99 o 15 5 0 134.87 130.34 23.26 o 16 5 0 37.21 20.29 24.17 o 0 6 0 8047.93 7361.13 128.31 o 1 6 0 331.60 347.53 22.15 o 2 6 0 298.33 305.21 17.15 o 3 6 0 2479.43 2501.37 38.63 o 4 6 0 6388.90 6305.00 122.02 o 5 6 0 1241.97 1294.21 20.58 o 6 6 0 450.39 451.48 17.72 o 7 6 0 322.69 382.77 20.16 o 8 6 0 27.45 32.45 16.75 o 9 6 0 943.26 988.86 20.73 o 10 6 0 71.69 63.31 17.12 o 11 6 0 512.34 527.53 20.40 o 12 6 0 98.66 101.07 19.00 o 13 6 0 110.53 127.21 19.22 o 14 6 0 83.28 95.69 19.45 o 15 6 0 83.63 92.63 20.90 o 16 6 0 11.52 3.53 24.87 o 1 7 0 643.99 627.90 17.47 o 2 7 0 47.16 41.59 16.09 o 3 7 0 63.40 78.45 15.79 o 4 7 0 2557.12 2570.56 46.13 o 5 7 0 1585.87 1583.31 35.98 o 6 7 0 89.75 105.85 16.30 o 7 7 0 694.57 652.37 19.53 o 8 7 0 563.24 553.91 18.02 o 9 7 0 3789.37 4026.00 26.63 o 10 7 0 592.21 597.54 21.02 o 11 7 0 116.69 138.10 17.54 o 12 7 0 3103.19 3010.19 47.09 o 13 7 0 201.84 228.59 21.04 o 14 7 0 64.57 57.55 23.04 o 15 7 0 101.17 67.70 22.46 o 0 8 0 45.90 133.77 21.01 o 1 8 0 127.93 137.99 14.72 o 2 8 0 11.07 11.50 14.19 o 3 8 0 757.54 839.08 18.93 o 4 8 0 9338.06 9703.52 164.66 o 5 8 0 655.21 703.47 19.97 o 6 8 0 434.09 519.63 20.69 o 7 8 0 523.70 589.18 22.52 o 8 8 0 53.13 54.07 19.64 o 9 8 0 896.07 904.23 24.83 o 10 8 0 174.45 184.37 17.81 o 11 8 0 12.72 14.57 17.73 o 12 8 0 246.82 197.80 20.11 o 13 8 0 100.48 102.61 22.48 o 14 8 0 1.97 16.12 23.21 o 15 8 0 10.58 -2.36 23.19 o 1 9 0 114.27 124.76 14.63 o 2 9 0 329.27 311.49 15.94 o 3 9 0 224.35 213.51 16.50 o 4 9 0 505.47 495.96 20.18 o 5 9 0 69.72 74.26 16.01 o 6 9 0 565.36 505.12 18.07 o 7 9 0 1.49 15.36 17.26 o 8 9 0 87.28 76.53 16.82 o 9 9 0 265.99 280.53 20.61 o 10 9 0 0.67 13.91 17.39 o 11 9 0 7.72 15.22 19.26 o 12 9 0 297.18 311.38 22.01 o 13 9 0 247.56 245.25 20.47 o 14 9 0 142.78 124.41 21.62 o 15 9 0 12.99 -15.67 43.59 o 0 10 0 571.73 536.29 23.07 o 1 10 0 39.56 48.40 15.15 o 2 10 0 1252.45 1361.84 23.99 o 3 10 0 1600.40 1635.14 30.65 o 4 10 0 575.58 532.72 18.13 o 5 10 0 6.76 6.44 16.75 o 6 10 0 20.38 14.86 17.06 o 7 10 0 48.70 35.48 17.15 o 8 10 0 35.43 45.95 17.06 o 9 10 0 5.91 13.78 19.34 o 10 10 0 455.32 420.70 19.35 o 11 10 0 0.87 -3.15 18.08 o 12 10 0 5.57 -1.64 19.95 o 13 10 0 170.11 152.29 19.43 o 14 10 0 34.84 31.15 20.84 o 1 11 0 55.04 52.17 14.75 o 2 11 0 16.67 17.87 14.87 o 3 11 0 134.86 139.64 15.51 o 4 11 0 152.96 160.51 17.10 o 5 11 0 9.04 10.79 16.80 o 6 11 0 420.60 444.81 19.35 o 7 11 0 20.88 5.56 18.40 o 8 11 0 282.51 267.19 18.66 o 9 11 0 88.75 113.83 18.44 o 10 11 0 45.24 40.11 18.54 o 11 11 0 69.99 37.32 18.78 o 12 11 0 15.12 14.86 20.97 o 13 11 0 61.17 51.42 21.81 o 0 12 0 37.96 36.49 28.07 o 1 12 0 3.64 7.99 15.17 o 2 12 0 129.58 119.07 15.36 o 3 12 0 1328.73 1396.31 18.92 o 4 12 0 119.49 132.06 23.65 o 5 12 0 18.18 25.85 17.57 o 6 12 0 78.73 87.95 19.09 o 7 12 0 26.34 17.77 18.57 o 8 12 0 20.93 41.68 18.63 o 9 12 0 4.12 -5.08 18.25 o 10 12 0 18.55 17.46 21.70 o 11 12 0 7.92 3.93 19.58 o 12 12 0 128.48 122.33 20.45 o 13 12 0 34.39 40.54 28.92 o 1 13 0 146.47 137.15 16.48 o 2 13 0 77.05 85.45 16.83 o 3 13 0 170.50 192.11 16.75 o 4 13 0 6.05 -4.85 15.68 o 5 13 0 0.07 10.00 16.60 o 6 13 0 0.16 -6.54 18.47 o 7 13 0 12.82 18.17 19.95 o 8 13 0 5.82 2.87 19.56 o 9 13 0 23.70 10.30 20.83 o 10 13 0 2.10 -5.00 23.37 o 11 13 0 6.20 2.85 20.52 o 12 13 0 56.55 26.35 27.77 o 0 14 0 19.01 35.90 22.15 o 1 14 0 83.37 69.23 16.17 o 2 14 0 117.82 130.58 16.95 o 3 14 0 41.37 9.64 15.38 o 4 14 0 66.53 70.76 17.06 o 5 14 0 200.14 222.24 17.38 o 6 14 0 1.65 3.97 17.39 o 7 14 0 254.64 235.75 20.67 o 8 14 0 59.15 84.31 20.42 o 9 14 0 0.05 3.71 20.50 o 10 14 0 306.38 297.40 22.84 o 11 14 0 5.20 24.95 25.30 o 1 15 0 421.17 388.99 16.88 o 2 15 0 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15.37 o -7 1 1 25.06 38.70 16.68 o -6 1 1 38.15 61.69 17.19 o -5 1 1 92.26 129.87 19.10 o -4 1 1 9507.38 10462.53 96.25 o -3 1 1 170.02 185.67 23.41 o -2 1 1 73.03 84.32 26.24 o -1 1 1 291.05 344.36 28.60 o 0 1 1 193.30 213.17 21.38 o 1 1 1 17.50 45.80 22.83 o 2 1 1 353.57 333.00 22.60 o 3 1 1 2018.85 1926.40 27.19 o 4 1 1 27.63 34.65 16.24 o 5 1 1 5549.63 5987.38 33.09 o 6 1 1 1045.19 1089.03 19.01 o 7 1 1 482.71 489.45 16.69 o 8 1 1 207.36 206.21 16.50 o 9 1 1 109.25 133.00 16.21 o 10 1 1 5.05 6.44 15.90 o 11 1 1 65.18 53.88 16.20 o 12 1 1 2.86 -0.22 17.27 o 13 1 1 0.03 23.26 19.91 o 14 1 1 1.40 -14.63 23.26 o 15 1 1 0.26 7.87 19.39 o 16 1 1 147.33 142.65 22.11 o 17 1 1 18.99 18.38 25.17 o -17 2 1 64.71 32.58 25.53 o -16 2 1 67.33 67.70 23.01 o -15 2 1 11.34 -5.77 20.51 o -14 2 1 10.80 13.79 18.34 o -13 2 1 41.80 43.34 17.54 o -12 2 1 24.91 42.25 18.60 o -11 2 1 517.70 511.07 21.79 o -10 2 1 35.00 44.86 16.65 o -9 2 1 155.36 177.42 17.39 o -8 2 1 693.56 770.69 20.89 o -7 2 1 180.03 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o -7 3 1 14.06 21.13 16.67 o -6 3 1 2518.99 2511.36 25.96 o -5 3 1 5872.87 6199.91 65.89 o -4 3 1 964.99 1174.12 23.83 o -3 3 1 2362.64 2325.94 29.16 o -2 3 1 1593.93 1257.46 26.61 o -1 3 1 1957.12 2021.15 30.32 o 0 3 1 2099.98 2010.61 30.74 o 1 3 1 554.74 474.67 20.30 o 2 3 1 647.71 632.12 21.11 o 3 3 1 4012.50 3916.70 31.07 o 4 3 1 675.73 663.37 21.66 o 5 3 1 11764.08 12133.01 77.56 o 6 3 1 4.70 14.45 14.90 o 7 3 1 627.50 690.12 17.78 o 8 3 1 1962.02 2054.27 22.50 o 9 3 1 716.53 832.74 18.23 o 10 3 1 552.60 563.23 19.15 o 11 3 1 26.40 31.62 16.67 o 12 3 1 128.65 127.18 17.30 o 13 3 1 255.18 262.88 18.27 o 14 3 1 25.25 39.57 17.84 o 15 3 1 25.47 31.78 20.37 o 16 3 1 157.59 114.13 22.35 o -16 4 1 70.62 39.75 24.24 o -15 4 1 216.98 245.92 20.78 o -14 4 1 30.65 32.77 20.60 o -13 4 1 146.91 146.30 19.59 o -12 4 1 102.58 123.09 18.71 o -11 4 1 697.49 701.24 19.72 o -10 4 1 3627.40 3912.06 72.83 o -9 4 1 366.21 354.72 18.31 o -8 4 1 122.48 103.75 16.54 o -7 4 1 451.28 395.90 18.05 o -6 4 1 0.50 20.45 19.71 o -5 4 1 18.56 3.23 17.09 o -4 4 1 2404.95 2211.18 30.00 o -3 4 1 12175.67 11997.24 83.07 o -2 4 1 344.86 256.94 19.59 o -1 4 1 264.46 196.68 18.37 o 0 4 1 266.65 320.68 18.46 o 1 4 1 1135.86 1097.08 25.97 o 2 4 1 765.20 795.15 20.02 o 3 4 1 5295.48 4745.22 89.90 o 4 4 1 1699.44 1813.52 22.23 o 5 4 1 853.41 971.09 22.41 o 6 4 1 1896.78 1937.24 21.07 o 7 4 1 84.96 112.89 16.88 o 8 4 1 468.76 425.70 18.49 o 9 4 1 1310.42 1331.30 25.61 o 10 4 1 22.06 40.16 17.39 o 11 4 1 2094.43 2151.99 22.95 o 12 4 1 641.87 712.51 18.94 o 13 4 1 207.14 232.70 19.00 o 14 4 1 365.27 367.04 19.28 o 15 4 1 170.97 171.95 21.18 o 16 4 1 80.50 74.85 21.51 o -16 5 1 65.75 58.43 24.42 o -15 5 1 162.02 141.94 21.98 o -14 5 1 52.63 64.03 22.01 o -13 5 1 240.52 277.32 19.43 o -12 5 1 596.40 577.48 20.01 o -11 5 1 893.99 890.97 29.79 o -10 5 1 4.08 26.69 17.67 o -9 5 1 39.56 33.11 17.43 o -8 5 1 1.08 11.65 18.31 o -7 5 1 1914.53 2082.22 22.90 o -6 5 1 4375.84 4224.42 77.12 o -5 5 1 4025.09 4357.52 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