#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208809.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_2208809_Fobs loop_ _publ_author_name 'Zibaseresht, Ramin' 'Robinson, Ward T.' 'Hartshorn, Richard M.' _publ_section_title ; \m-Oxo-bis[trans-dichloro(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)] dihydrate ; _journal_coeditor_code BT2055 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1150 _journal_page_last m1153 _journal_volume 62 _journal_year 2006 _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 93.135 _cell_angle_gamma 90.000 _cell_length_a 10.8726 _cell_length_b 15.8656 _cell_length_c 22.7469 _exptl_crystal_F_000 1880.00 _reflns_d_resolution_high 0.7985 _[local]_cod_data_source_file bt2055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 9RZGm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 536.74 _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 2 0 0 291.01 524.52 29.14 o 3 0 0 1261.74 1117.03 55.04 o 4 0 0 945.83 1111.19 39.83 o 5 0 0 2668.10 2938.45 72.76 o 6 0 0 13155.09 10982.54 255.07 o 7 0 0 23429.46 21893.40 502.78 o 8 0 0 304.96 292.22 52.85 o 9 0 0 1.24 -34.78 39.76 o 10 0 0 50.79 86.98 45.46 o 11 0 0 0.43 -84.18 84.18 o 12 0 0 1936.29 2098.08 148.94 o 13 0 0 6832.13 7019.50 317.30 o 1 1 0 9604.30 11188.54 247.26 o 2 1 0 836.37 760.04 25.18 o 3 1 0 4406.58 4648.24 130.50 o 4 1 0 11776.89 12594.68 204.58 o 5 1 0 3205.77 3134.31 63.95 o 6 1 0 2367.34 2291.12 45.37 o 7 1 0 400.61 358.35 21.88 o 8 1 0 7.81 -3.19 33.06 o 9 1 0 17.41 14.96 27.37 o 10 1 0 358.95 333.50 31.21 o 11 1 0 475.66 398.28 64.50 o 12 1 0 1865.08 1853.85 118.18 o 13 1 0 21.16 74.43 86.19 o 0 2 0 164698.52 146269.77 5649.92 o 1 2 0 28147.48 32676.23 720.66 o 2 2 0 294.77 252.14 14.60 o 3 2 0 274.60 186.48 19.26 o 4 2 0 306.22 379.21 15.33 o 5 2 0 382.65 261.47 17.08 o 6 2 0 569.41 335.26 19.70 o 7 2 0 4052.57 4118.43 73.05 o 8 2 0 558.37 579.62 27.57 o 9 2 0 6.41 17.68 27.03 o 10 2 0 6.31 -11.40 32.58 o 11 2 0 145.23 169.97 52.86 o 12 2 0 2073.77 2096.97 104.15 o 13 2 0 1170.38 1366.49 166.75 o 1 3 0 2394.40 2930.14 67.24 o 2 3 0 483.86 1107.33 36.63 o 3 3 0 86.02 109.95 15.93 o 4 3 0 1526.71 1586.56 35.30 o 5 3 0 26.45 5.42 16.49 o 6 3 0 3902.09 4233.25 73.05 o 7 3 0 682.58 780.19 27.66 o 8 3 0 181.50 156.74 26.47 o 9 3 0 176.39 104.19 28.76 o 10 3 0 344.30 448.69 44.82 o 11 3 0 1567.47 1322.14 62.31 o 12 3 0 2214.38 2437.00 109.82 o 13 3 0 253.17 112.82 87.59 o 0 4 0 8062.89 8343.75 327.02 o 1 4 0 5045.15 6337.12 172.75 o 2 4 0 3033.45 3613.48 90.66 o 3 4 0 193.34 162.40 20.23 o 4 4 0 2930.10 2938.20 51.48 o 5 4 0 1725.58 1602.25 54.35 o 6 4 0 20.72 47.62 20.19 o 7 4 0 461.54 506.65 24.77 o 8 4 0 121.08 109.15 25.51 o 9 4 0 23.66 38.82 27.04 o 10 4 0 513.34 521.21 41.62 o 11 4 0 742.88 854.37 61.51 o 12 4 0 364.27 305.10 101.99 o 13 4 0 1194.23 1354.97 105.24 o 1 5 0 112.36 45.40 12.76 o 2 5 0 2147.09 2521.45 53.74 o 3 5 0 9155.48 9613.42 144.31 o 4 5 0 186.74 334.01 27.35 o 5 5 0 2336.48 2497.31 46.66 o 6 5 0 244.89 249.63 21.81 o 7 5 0 288.78 336.79 24.50 o 8 5 0 152.36 116.93 25.64 o 9 5 0 103.35 123.62 33.84 o 10 5 0 11.61 83.07 38.94 o 11 5 0 72.00 152.18 70.97 o 12 5 0 17.98 -19.66 78.37 o 13 5 0 4.21 17.65 95.51 o 0 6 0 386.44 626.19 41.67 o 1 6 0 1219.29 892.10 21.06 o 2 6 0 7898.24 8039.25 122.28 o 3 6 0 10220.85 10466.70 148.23 o 4 6 0 6095.47 5956.89 86.55 o 5 6 0 511.16 531.15 20.29 o 6 6 0 146.53 165.12 22.47 o 7 6 0 1.83 -24.22 28.24 o 8 6 0 1431.55 1435.86 41.74 o 9 6 0 747.32 802.49 42.79 o 10 6 0 3411.59 3415.83 84.93 o 11 6 0 195.29 203.98 73.26 o 12 6 0 48.90 -2.76 85.83 o 1 7 0 114.57 187.08 14.84 o 2 7 0 36.93 148.33 13.85 o 3 7 0 114.08 64.89 14.68 o 4 7 0 582.43 629.42 18.80 o 5 7 0 1.91 -14.35 22.07 o 6 7 0 121.22 78.32 24.68 o 7 7 0 32.91 27.49 27.69 o 8 7 0 919.31 912.63 67.76 o 9 7 0 257.04 206.47 38.69 o 10 7 0 182.58 96.72 43.40 o 11 7 0 338.11 348.02 76.67 o 12 7 0 556.15 777.07 116.56 o 0 8 0 10120.99 10158.64 236.48 o 1 8 0 4775.65 4860.57 71.95 o 2 8 0 2710.76 2827.85 42.20 o 3 8 0 114.53 123.30 16.85 o 4 8 0 643.00 751.97 30.49 o 5 8 0 36.78 36.67 25.55 o 6 8 0 4417.27 4329.33 77.64 o 7 8 0 488.67 487.45 43.46 o 8 8 0 741.20 720.84 39.09 o 9 8 0 947.16 846.38 46.74 o 10 8 0 1831.13 1754.41 87.65 o 11 8 0 160.33 264.75 78.96 o 12 8 0 856.77 784.67 121.42 o 1 9 0 921.54 1192.15 23.88 o 2 9 0 13.93 -0.35 17.10 o 3 9 0 205.47 337.69 19.32 o 4 9 0 1982.13 1781.61 35.87 o 5 9 0 428.30 438.12 31.06 o 6 9 0 265.73 254.90 32.28 o 7 9 0 800.20 786.90 42.56 o 8 9 0 163.32 134.25 43.92 o 9 9 0 238.67 212.00 43.58 o 10 9 0 332.97 261.13 62.93 o 11 9 0 30.07 45.43 70.86 o 12 9 0 199.86 262.34 94.83 o 0 10 0 35555.14 35721.60 815.77 o 1 10 0 6311.88 5871.45 92.26 o 2 10 0 71.98 69.71 20.40 o 3 10 0 149.28 120.68 24.86 o 4 10 0 1295.57 1412.78 48.13 o 5 10 0 30.12 44.57 27.86 o 6 10 0 5013.87 4726.71 91.74 o 7 10 0 3252.58 3219.92 100.48 o 8 10 0 82.71 72.73 38.54 o 9 10 0 160.30 151.66 49.68 o 10 10 0 299.66 335.32 90.66 o 11 10 0 6.48 15.83 82.04 o 1 11 0 2329.88 2106.85 52.06 o 2 11 0 999.49 1085.49 38.09 o 3 11 0 13.04 44.26 26.30 o 4 11 0 1021.23 1025.64 35.02 o 5 11 0 2635.10 2590.47 65.05 o 6 11 0 3701.70 3551.72 104.22 o 7 11 0 187.50 284.46 101.74 o 8 11 0 398.79 393.06 43.41 o 9 11 0 11.21 -4.77 84.18 o 10 11 0 720.10 710.02 87.42 o 11 11 0 54.80 -80.67 82.32 o 0 12 0 12250.67 11230.55 264.43 o 1 12 0 2813.40 2808.73 55.50 o 2 12 0 796.65 771.63 62.92 o 3 12 0 3507.55 3637.89 74.25 o 4 12 0 6573.75 5863.33 110.68 o 5 12 0 219.61 214.09 33.71 o 6 12 0 5528.69 5544.07 132.85 o 7 12 0 2918.09 2898.11 67.30 o 8 12 0 9.62 -39.73 59.90 o 9 12 0 194.72 155.41 84.18 o 10 12 0 118.21 24.21 81.06 o 1 13 0 1748.88 1765.35 45.52 o 2 13 0 2033.19 2065.97 50.35 o 3 13 0 104.34 139.02 31.87 o 4 13 0 62.37 18.34 33.93 o 5 13 0 1532.40 1510.80 90.53 o 6 13 0 274.02 233.47 42.82 o 7 13 0 91.48 35.62 58.28 o 8 13 0 71.76 64.24 64.50 o 9 13 0 106.75 123.04 106.85 o 10 13 0 110.86 127.73 88.94 o 0 14 0 565.09 443.58 67.99 o 1 14 0 2147.57 2179.16 64.79 o 2 14 0 2794.80 2570.31 73.51 o 3 14 0 4639.81 4416.40 169.44 o 4 14 0 14.13 41.30 46.89 o 5 14 0 158.19 214.75 52.89 o 6 14 0 972.74 1112.61 147.32 o 7 14 0 36.38 77.16 60.64 o 8 14 0 214.26 305.64 71.44 o 9 14 0 206.05 196.19 73.16 o 1 15 0 77.88 78.53 40.29 o 2 15 0 389.21 452.50 103.61 o 3 15 0 7.58 48.57 54.95 o 4 15 0 411.80 402.23 54.95 o 5 15 0 377.89 624.19 74.47 o 6 15 0 2.92 84.55 60.64 o 7 15 0 368.49 394.55 66.81 o 8 15 0 91.03 148.75 134.37 o 0 16 0 454.22 404.72 87.42 o 1 16 0 1871.28 1678.88 75.45 o 2 16 0 9001.94 8507.50 250.69 o 3 16 0 7300.56 7483.92 223.21 o 4 16 0 4674.04 4747.17 307.59 o 5 16 0 915.28 894.05 67.51 o 6 16 0 95.52 116.17 65.92 o 7 16 0 5.24 14.54 67.28 o 8 16 0 9.80 -93.90 93.90 o 1 17 0 1464.52 1457.74 216.93 o 2 17 0 21.44 37.23 61.82 o 3 17 0 415.03 412.85 61.69 o 4 17 0 13.03 30.32 62.18 o 5 17 0 155.41 127.83 92.28 o 6 17 0 200.49 403.47 84.18 o 7 17 0 35.47 152.18 113.32 o 0 18 0 1022.93 822.40 103.61 o 1 18 0 147.39 209.86 68.57 o 2 18 0 964.89 1255.67 81.06 o 3 18 0 1285.85 1263.31 85.83 o 4 18 0 1029.20 1172.40 87.00 o 5 18 0 234.70 224.60 74.17 o 1 19 0 363.99 317.73 108.47 o 2 19 0 51.27 76.21 74.17 o 3 19 0 18.43 50.19 80.13 o -13 1 1 39.26 52.47 89.20 o -12 1 1 1245.70 1151.98 89.20 o -11 1 1 280.72 300.39 71.23 o -10 1 1 169.59 211.45 37.01 o -9 1 1 600.76 669.98 31.56 o -8 1 1 333.24 296.44 25.80 o -7 1 1 293.68 326.20 27.39 o -6 1 1 56.38 70.18 20.27 o -5 1 1 2069.13 2067.97 43.11 o -4 1 1 735.62 645.94 18.22 o -3 1 1 8625.71 10083.59 279.31 o -2 1 1 744.33 1408.43 61.52 o -1 1 1 27.15 631.52 20.61 o 1 1 1 9637.81 7471.18 166.31 o 2 1 1 3113.25 3368.93 93.87 o 3 1 1 31164.08 35115.96 564.92 o 4 1 1 1162.27 1550.47 50.92 o 5 1 1 2682.47 2472.12 44.67 o 6 1 1 14.36 0.47 18.71 o 7 1 1 2497.68 2451.46 47.69 o 8 1 1 4704.20 4661.27 82.98 o 9 1 1 2623.43 2514.13 52.33 o 10 1 1 115.20 137.26 29.72 o 11 1 1 177.43 233.04 36.43 o 12 1 1 2.29 -67.95 108.47 o 13 1 1 193.34 157.09 142.46 o -13 2 1 7.95 109.03 91.24 o -12 2 1 494.77 469.16 73.16 o -11 2 1 82.93 -13.63 110.08 o -10 2 1 4.29 -27.40 39.86 o -9 2 1 144.54 136.56 28.95 o -8 2 1 4749.03 4875.45 86.00 o -7 2 1 2318.48 2282.37 45.33 o -6 2 1 1381.50 1620.12 34.50 o -5 2 1 317.37 399.08 22.57 o -4 2 1 546.26 507.90 19.29 o -3 2 1 3717.44 4303.00 171.60 o -2 2 1 1049.86 1657.74 71.23 o -1 2 1 222.93 187.09 13.14 o 0 2 1 19626.09 19663.01 760.88 o 1 2 1 21219.65 21080.84 465.92 o 2 2 1 9658.80 9612.52 260.88 o 3 2 1 320.02 262.78 14.15 o 4 2 1 161.18 160.69 13.70 o 5 2 1 3579.12 3795.20 65.11 o 6 2 1 18430.56 19333.61 313.91 o 7 2 1 9685.73 10007.88 165.22 o 8 2 1 8358.48 8025.60 134.87 o 9 2 1 257.83 328.11 51.89 o 10 2 1 30.60 105.34 30.21 o 11 2 1 5.70 -14.52 40.40 o 12 2 1 104.53 41.21 116.56 o 13 2 1 618.72 683.71 99.57 o -13 3 1 53.65 104.38 91.49 o -12 3 1 17.68 36.92 105.23 o -11 3 1 3156.43 3371.32 123.63 o -10 3 1 913.05 814.24 45.91 o -9 3 1 503.05 508.21 31.18 o -8 3 1 722.69 743.04 36.44 o -7 3 1 5.54 -8.06 21.66 o -6 3 1 582.59 615.02 23.61 o -5 3 1 6377.55 6146.84 102.75 o -4 3 1 7829.78 8240.81 135.06 o -3 3 1 817.77 1080.52 37.13 o -2 3 1 10279.77 11483.48 298.18 o -1 3 1 6559.01 6984.17 155.09 o 0 3 1 5264.45 5831.35 162.55 o 1 3 1 40775.18 41451.68 914.35 o 2 3 1 15529.66 16403.50 363.74 o 3 3 1 917.51 1513.72 26.53 o 4 3 1 4232.06 3781.25 70.83 o 5 3 1 2495.04 2644.16 47.74 o 6 3 1 804.19 886.35 25.29 o 7 3 1 11.19 -20.91 21.73 o 8 3 1 6923.21 6564.87 112.87 o 9 3 1 5368.71 5562.09 98.15 o 10 3 1 88.85 94.44 32.73 o 11 3 1 585.68 581.33 47.41 o 12 3 1 58.47 108.47 80.13 o 13 3 1 37.97 55.58 105.23 o -13 4 1 144.72 113.57 144.08 o -12 4 1 114.10 135.31 77.71 o -11 4 1 192.43 166.87 72.09 o -10 4 1 508.09 497.50 44.23 o -9 4 1 407.45 402.99 32.56 o -8 4 1 3646.42 3867.57 71.68 o -7 4 1 1059.06 1074.01 30.56 o -6 4 1 480.26 618.73 23.85 o -5 4 1 2908.98 3057.94 69.73 o -4 4 1 3536.25 4042.66 69.04 o -3 4 1 4083.31 5132.86 91.67 o -2 4 1 7302.12 9410.21 210.52 o -1 4 1 5068.68 5086.18 115.20 o 0 4 1 157.17 438.51 58.28 o 1 4 1 1228.18 1696.47 45.00 o 2 4 1 12214.05 14416.28 251.58 o 3 4 1 17113.92 17957.87 266.64 o 4 4 1 336.44 434.50 15.79 o 5 4 1 2863.21 3009.59 54.33 o 6 4 1 82.98 73.97 19.80 o 7 4 1 70.30 67.38 22.89 o 8 4 1 5054.30 5366.36 93.96 o 9 4 1 34.17 39.06 28.56 o 10 4 1 564.13 458.09 33.78 o 11 4 1 21.55 -43.89 43.89 o 12 4 1 561.60 560.09 79.25 o 13 4 1 640.49 522.91 90.81 o -13 5 1 118.28 92.28 98.45 o -12 5 1 1564.36 1531.47 98.37 o -11 5 1 8352.69 8549.35 252.98 o -10 5 1 11285.10 10788.81 222.28 o -9 5 1 159.46 139.20 36.83 o -8 5 1 377.08 393.91 42.72 o -7 5 1 91.10 80.42 22.99 o -6 5 1 555.98 564.73 24.44 o -5 5 1 15644.65 14887.00 211.02 o -4 5 1 74600.28 74937.80 1040.60 o -3 5 1 6790.00 6263.54 95.28 o -2 5 1 4155.02 4866.47 82.29 o -1 5 1 1199.94 756.28 33.65 o 0 5 1 476.13 1061.90 27.90 o 1 5 1 39.18 23.55 12.69 o 2 5 1 42918.25 42888.33 634.17 o 3 5 1 23849.20 24838.72 368.06 o 4 5 1 20967.00 22762.71 365.27 o 5 5 1 1252.30 1442.48 49.00 o 6 5 1 70.17 108.40 21.52 o 7 5 1 39.15 4.64 22.47 o 8 5 1 3284.84 3196.38 61.58 o 9 5 1 3246.75 3190.38 63.79 o 10 5 1 266.55 202.05 41.15 o 11 5 1 2350.34 2385.47 71.89 o 12 5 1 23.37 50.61 77.74 o 13 5 1 102.63 133.66 97.28 o -12 6 1 318.14 178.08 75.55 o -11 6 1 344.09 317.33 69.80 o -10 6 1 462.15 442.44 66.39 o -9 6 1 938.89 995.60 43.89 o -8 6 1 3385.73 3341.95 88.79 o -7 6 1 3210.45 3490.06 66.04 o -6 6 1 2755.36 2651.61 51.48 o -5 6 1 1478.98 1454.62 29.50 o -4 6 1 5565.06 5931.33 81.16 o -3 6 1 69.83 46.25 13.70 o -2 6 1 8129.95 8716.66 131.23 o -1 6 1 6423.37 6322.37 103.71 o 0 6 1 32.13 39.72 16.42 o 1 6 1 18632.39 18611.18 324.73 o 2 6 1 1224.22 1011.10 21.72 o 3 6 1 36.83 7.02 14.21 o 4 6 1 31.18 54.62 16.58 o 5 6 1 5340.39 4996.55 84.06 o 6 6 1 246.17 181.87 23.41 o 7 6 1 470.92 488.87 40.30 o 8 6 1 1742.35 1853.59 44.66 o 9 6 1 55.92 36.26 33.85 o 10 6 1 11.41 16.03 42.34 o 11 6 1 1140.51 1262.22 58.47 o 12 6 1 972.39 747.02 90.24 o -12 7 1 203.81 214.06 81.06 o -11 7 1 2760.67 2775.89 160.27 o -10 7 1 2529.91 2604.92 103.61 o -9 7 1 130.66 127.00 38.52 o -8 7 1 1066.76 1023.76 57.48 o -7 7 1 63.65 2.54 38.76 o -6 7 1 19.12 2.32 25.20 o -5 7 1 3776.27 3830.92 58.84 o -4 7 1 6690.24 6037.80 82.80 o -3 7 1 6054.04 6510.15 88.32 o -2 7 1 223.08 223.74 18.90 o -1 7 1 3941.98 4286.93 67.17 o 0 7 1 658.32 905.31 22.81 o 1 7 1 1655.94 1580.46 32.96 o 2 7 1 29645.05 30287.21 397.88 o 3 7 1 2886.61 2776.48 47.07 o 4 7 1 0.07 9.10 16.94 o 5 7 1 118.50 124.08 19.54 o 6 7 1 1859.74 1828.39 40.13 o 7 7 1 1227.84 1243.72 44.96 o 8 7 1 2367.94 2459.40 58.40 o 9 7 1 1945.72 1811.97 55.29 o 10 7 1 125.27 121.30 43.91 o 11 7 1 161.01 151.82 59.06 o 12 7 1 308.83 469.55 93.90 o -12 8 1 86.54 112.45 89.04 o -11 8 1 463.94 423.20 78.96 o -10 8 1 18.79 4.38 58.35 o -9 8 1 0.13 11.67 40.79 o -8 8 1 2895.27 3075.33 75.57 o -7 8 1 3864.31 3799.79 86.00 o -6 8 1 2067.02 1999.77 53.24 o -5 8 1 4795.39 4696.31 75.92 o -4 8 1 2465.56 2275.85 42.75 o -3 8 1 1069.04 1122.18 24.50 o -2 8 1 5063.47 4178.30 62.40 o -1 8 1 10227.76 10994.01 165.62 o 0 8 1 17012.32 17368.57 244.74 o 1 8 1 18285.41 17098.13 226.10 o 2 8 1 5499.27 5648.85 77.56 o 3 8 1 1305.50 1187.30 23.78 o 4 8 1 3481.44 3408.49 56.70 o 5 8 1 6451.69 6179.85 96.66 o 6 8 1 3369.65 3160.58 60.83 o 7 8 1 2398.77 2485.35 84.52 o 8 8 1 3825.79 3591.59 83.70 o 9 8 1 354.82 359.68 42.33 o 10 8 1 497.53 539.08 48.60 o 11 8 1 1277.36 1238.49 86.64 o 12 8 1 127.32 100.33 88.12 o -12 9 1 1.66 -64.40 92.53 o -11 9 1 354.45 270.35 77.74 o -10 9 1 278.97 379.70 139.22 o -9 9 1 2400.59 2213.41 111.70 o -8 9 1 394.33 479.12 84.69 o -7 9 1 571.01 637.52 38.46 o -6 9 1 246.68 233.55 32.19 o -5 9 1 702.93 669.82 44.40 o -4 9 1 60.42 91.06 22.32 o -3 9 1 14.83 21.16 19.36 o -2 9 1 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