#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/10/2201030.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_2201030_Fobs loop_ _publ_author_name 'Ejsmont, Krzysztof' 'Wasielewski, Marek' 'Zaleski, Jacek' _publ_section_title ; Tris(1,10-phenanthroline)zinc(II) dichromate tetrahydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m200 _journal_page_last m202 _journal_volume 58 _journal_year 2002 _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 106.230 _cell_angle_gamma 90.000 _cell_length_a 26.6870 _cell_length_b 17.8670 _cell_length_c 17.4710 _exptl_crystal_F_000 3648.00 _reflns_d_resolution_high 0.8388 _[local]_cod_data_source_file bt6130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 732.27 _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 6 0 0 167941.84 175776.78 1545.99 o 8 0 0 78540.33 99607.72 3004.27 o 10 0 0 21432.23 25766.89 175.66 o 12 0 0 18515.08 19595.64 709.14 o 14 0 0 2094.42 2650.34 91.30 o 16 0 0 1468.21 1623.23 81.55 o 18 0 0 2672.19 3506.33 168.78 o 20 0 0 23837.82 23761.32 377.90 o 22 0 0 14800.60 15379.22 245.59 o 24 0 0 337.18 366.30 53.69 o 26 0 0 1784.42 2572.78 220.71 o 28 0 0 48.13 -146.02 146.02 o 30 0 0 864.03 753.70 92.63 o 5 1 0 3168.11 3340.90 86.56 o 7 1 0 19832.96 14940.44 183.22 o 9 1 0 32774.85 35924.89 707.63 o 11 1 0 33086.43 30674.40 534.41 o 13 1 0 3596.83 4342.71 82.49 o 15 1 0 24.30 22.99 56.62 o 17 1 0 57.72 63.79 41.25 o 19 1 0 3400.73 3550.71 207.70 o 21 1 0 6330.71 6072.61 140.45 o 23 1 0 118.64 34.75 92.80 o 25 1 0 1.66 -102.17 102.17 o 27 1 0 272.79 211.59 85.62 o 29 1 0 268.92 238.06 71.58 o 2 2 0 3.55 -20.39 20.39 o 4 2 0 30741.31 34917.15 658.31 o 6 2 0 87.07 414.45 201.56 o 8 2 0 7656.01 9192.65 193.49 o 10 2 0 4550.32 4412.99 72.50 o 12 2 0 19153.11 16330.29 181.75 o 14 2 0 13716.18 15918.62 304.09 o 16 2 0 1645.14 2128.07 85.77 o 18 2 0 1590.76 1775.83 73.11 o 20 2 0 287.78 387.68 62.93 o 22 2 0 79.91 20.91 136.66 o 24 2 0 395.24 278.39 116.73 o 26 2 0 19.14 114.50 107.17 o 28 2 0 68.89 112.73 141.10 o 30 2 0 187.67 67.23 189.48 o 1 3 0 38534.19 16570.25 2637.13 o 3 3 0 205274.28 196236.97 3223.65 o 5 3 0 62991.75 73646.57 580.95 o 7 3 0 129.03 205.49 119.56 o 9 3 0 7797.69 7617.28 193.46 o 11 3 0 58120.48 62029.85 965.28 o 13 3 0 434.21 281.90 24.57 o 15 3 0 6116.56 6732.48 176.06 o 17 3 0 1343.40 1185.72 41.73 o 19 3 0 14078.24 13754.54 235.40 o 21 3 0 735.36 704.53 49.96 o 23 3 0 4621.13 5078.79 138.99 o 25 3 0 2384.43 2624.73 95.20 o 27 3 0 1293.52 1173.81 65.93 o 29 3 0 271.46 -103.79 155.89 o 0 4 0 19270.30 29038.69 1329.27 o 2 4 0 202487.19 211377.91 1746.48 o 4 4 0 96712.21 94075.26 1057.86 o 6 4 0 3181.57 4359.26 237.50 o 8 4 0 7092.44 7079.93 155.10 o 10 4 0 3619.34 2352.98 147.86 o 12 4 0 797.50 597.00 26.09 o 14 4 0 7377.63 6277.71 203.86 o 16 4 0 5604.93 5470.97 109.74 o 18 4 0 6.05 -61.12 79.82 o 20 4 0 5403.71 5737.90 134.37 o 22 4 0 4861.99 5164.84 135.96 o 24 4 0 702.13 816.92 44.83 o 26 4 0 86.56 237.94 106.88 o 28 4 0 503.40 341.24 79.94 o 30 4 0 319.65 172.27 160.89 o 1 5 0 37975.45 48319.59 1352.05 o 3 5 0 11050.31 10533.39 359.07 o 5 5 0 135.18 203.42 73.42 o 7 5 0 32163.13 31294.91 571.93 o 9 5 0 509.42 289.89 27.61 o 11 5 0 13020.99 11135.50 262.30 o 13 5 0 3131.88 2392.32 80.39 o 15 5 0 10219.05 9420.49 129.63 o 17 5 0 596.24 743.98 49.27 o 19 5 0 70.94 126.79 84.27 o 21 5 0 50.08 -85.48 90.16 o 23 5 0 3049.02 3006.28 122.49 o 25 5 0 303.12 330.88 66.38 o 27 5 0 26.82 70.53 138.17 o 29 5 0 35.74 -153.06 153.06 o 0 6 0 15528.50 22198.22 836.44 o 2 6 0 4352.98 6350.24 278.53 o 4 6 0 2037.40 2288.82 110.08 o 6 6 0 1247.43 1562.21 57.08 o 8 6 0 16597.52 13724.43 413.18 o 10 6 0 1316.71 1522.73 92.32 o 12 6 0 41442.14 43795.66 986.75 o 14 6 0 17540.88 16577.40 341.02 o 16 6 0 11247.41 12504.30 253.86 o 18 6 0 4666.09 4699.81 200.16 o 20 6 0 6.94 -89.37 89.37 o 22 6 0 4418.51 4283.15 139.75 o 24 6 0 1.25 61.41 104.90 o 26 6 0 719.87 730.79 59.79 o 28 6 0 214.56 205.55 60.29 o 1 7 0 15681.14 19815.57 282.25 o 3 7 0 35153.57 32098.34 557.46 o 5 7 0 3980.70 4260.51 76.11 o 7 7 0 2335.08 3130.84 110.72 o 9 7 0 95.54 168.32 22.68 o 11 7 0 197.73 220.95 33.55 o 13 7 0 4472.82 4268.74 95.88 o 15 7 0 653.58 654.81 34.01 o 17 7 0 4475.33 4458.08 123.35 o 19 7 0 3470.54 3613.69 123.79 o 21 7 0 848.57 834.18 42.40 o 23 7 0 331.01 313.68 53.92 o 25 7 0 150.98 200.57 136.36 o 27 7 0 4.49 -76.98 280.71 o 0 8 0 11555.89 12550.46 563.54 o 2 8 0 2044.09 2084.46 157.59 o 4 8 0 95111.37 92027.27 1343.31 o 6 8 0 11959.10 10601.69 114.66 o 8 8 0 18855.42 17764.72 525.47 o 10 8 0 4136.65 3866.04 90.61 o 12 8 0 1136.05 836.41 50.64 o 14 8 0 2116.66 2825.30 149.53 o 16 8 0 17362.03 17781.06 201.22 o 18 8 0 3227.96 3160.90 115.97 o 20 8 0 165.15 109.06 95.57 o 22 8 0 5835.06 5546.71 154.38 o 24 8 0 504.07 312.69 75.99 o 26 8 0 3416.01 3440.37 265.62 o 28 8 0 177.64 3.19 155.26 o 1 9 0 2687.84 3187.46 75.35 o 3 9 0 400.18 606.89 35.03 o 5 9 0 29551.26 29923.47 525.49 o 7 9 0 2682.03 4287.92 91.43 o 9 9 0 935.76 771.08 45.69 o 11 9 0 11281.26 10386.61 454.27 o 13 9 0 25.29 80.46 85.74 o 15 9 0 15353.17 15418.74 236.16 o 17 9 0 1429.27 1769.82 67.92 o 19 9 0 21.96 27.85 93.12 o 21 9 0 2981.34 2845.75 115.57 o 23 9 0 1183.17 1156.58 52.38 o 25 9 0 73.99 -41.74 166.67 o 27 9 0 929.21 982.08 375.10 o 0 10 0 21958.21 17515.07 555.03 o 2 10 0 2765.54 3079.33 81.61 o 4 10 0 6598.74 6168.89 243.40 o 6 10 0 1501.76 1943.72 76.58 o 8 10 0 1252.97 1199.24 46.02 o 10 10 0 361.97 406.49 29.43 o 12 10 0 88.93 111.77 78.19 o 14 10 0 51.54 39.79 82.58 o 16 10 0 7.44 -90.02 90.02 o 18 10 0 46.80 78.42 90.79 o 20 10 0 538.28 527.45 44.78 o 22 10 0 1454.88 1578.72 99.80 o 24 10 0 34.52 99.83 253.69 o 26 10 0 265.46 176.49 77.64 o 1 11 0 4103.98 3089.18 112.48 o 3 11 0 6261.28 6379.32 167.12 o 5 11 0 7388.68 7200.24 151.82 o 7 11 0 19030.71 19130.98 173.91 o 9 11 0 8990.20 8448.80 228.81 o 11 11 0 1040.68 1138.98 46.61 o 13 11 0 3232.96 3396.44 206.90 o 15 11 0 5288.27 5511.29 133.95 o 17 11 0 714.47 834.90 40.63 o 19 11 0 982.81 982.18 67.91 o 21 11 0 145.19 26.82 114.61 o 23 11 0 1084.30 1240.60 76.19 o 25 11 0 19.97 195.63 136.68 o 0 12 0 231.58 58.35 72.23 o 2 12 0 6058.55 5874.94 115.04 o 4 12 0 12707.88 12235.99 214.21 o 6 12 0 679.50 602.78 33.95 o 8 12 0 7223.19 7126.70 215.42 o 10 12 0 1010.49 1276.82 45.96 o 12 12 0 4869.19 5100.66 132.34 o 14 12 0 1593.53 1872.76 116.34 o 16 12 0 3928.31 3892.16 158.33 o 18 12 0 4903.17 5127.91 150.13 o 20 12 0 965.14 1071.58 49.80 o 22 12 0 459.71 464.20 80.30 o 24 12 0 411.03 302.46 147.38 o 1 13 0 728.02 825.62 39.45 o 3 13 0 766.31 864.59 36.91 o 5 13 0 1014.64 1048.16 40.87 o 7 13 0 101.37 171.29 49.07 o 9 13 0 1591.20 1728.58 103.52 o 11 13 0 35.70 74.07 56.49 o 13 13 0 2425.51 2258.05 86.19 o 15 13 0 978.98 1078.88 94.39 o 17 13 0 84.54 99.30 62.17 o 19 13 0 293.41 229.29 116.82 o 21 13 0 149.26 181.07 149.94 o 23 13 0 225.06 203.57 153.01 o 0 14 0 11.26 95.09 88.24 o 2 14 0 102.56 5.19 86.47 o 4 14 0 4420.24 4643.12 124.71 o 6 14 0 4754.30 5077.47 129.06 o 8 14 0 18.44 -79.43 92.20 o 10 14 0 1635.37 1601.77 61.24 o 12 14 0 40.54 -3.08 95.20 o 14 14 0 183.50 97.83 104.40 o 16 14 0 3705.26 3682.92 142.11 o 18 14 0 901.65 1096.87 62.03 o 20 14 0 355.10 518.44 64.76 o 22 14 0 287.67 249.32 160.03 o 1 15 0 107.63 145.97 94.94 o 3 15 0 853.04 993.30 41.46 o 5 15 0 1021.89 863.90 40.41 o 7 15 0 3804.40 4114.04 165.31 o 9 15 0 145.20 78.65 98.39 o 11 15 0 6.41 62.57 95.71 o 13 15 0 5278.79 5193.62 240.71 o 15 15 0 9331.95 9107.98 190.20 o 17 15 0 10.06 62.24 139.99 o 19 15 0 2902.06 2621.22 456.85 o 21 15 0 765.62 506.58 88.93 o 0 16 0 3429.60 3209.79 119.30 o 2 16 0 82.93 6.47 96.07 o 4 16 0 839.89 1063.18 52.60 o 6 16 0 13.39 71.84 92.02 o 8 16 0 376.29 417.39 88.46 o 10 16 0 185.58 194.89 77.86 o 12 16 0 582.94 699.78 47.65 o 14 16 0 1440.22 1507.46 211.23 o 16 16 0 276.76 224.43 60.77 o 18 16 0 1407.03 1454.71 259.65 o 20 16 0 1331.47 1364.84 84.91 o 1 17 0 3928.23 3932.44 137.84 o 3 17 0 739.34 794.92 45.10 o 5 17 0 1336.90 1367.86 55.69 o 7 17 0 617.24 650.41 104.57 o 9 17 0 639.82 646.55 45.88 o 11 17 0 3327.95 3578.18 181.10 o 13 17 0 369.49 209.00 144.87 o 15 17 0 776.16 882.81 64.76 o 17 17 0 299.22 327.27 81.54 o 0 18 0 10312.37 9272.86 187.30 o 2 18 0 240.57 219.52 113.86 o 4 18 0 4501.16 4892.93 153.76 o 6 18 0 2463.52 2591.32 96.26 o 8 18 0 88.81 31.24 71.05 o 10 18 0 509.89 612.32 58.29 o 12 18 0 2.26 6.85 144.14 o 14 18 0 420.80 449.92 99.30 o 16 18 0 441.67 239.88 162.76 o 1 19 0 12.73 115.05 133.98 o 3 19 0 439.51 426.40 78.82 o 5 19 0 481.13 417.86 60.75 o 7 19 0 27.56 -62.51 139.72 o 9 19 0 10.39 -122.89 139.92 o 11 19 0 123.16 6.85 142.32 o 13 19 0 284.13 387.54 148.42 o 0 20 0 986.13 1000.04 64.23 o 2 20 0 12.22 9.46 122.81 o 4 20 0 97.78 -5.05 143.43 o 6 20 0 248.59 332.63 148.57 o 8 20 0 1284.67 1432.91 74.84 o 10 20 0 100.89 126.63 144.54 o 1 21 0 433.34 422.37 72.98 o 3 21 0 1225.62 1467.14 79.45 o 5 21 0 0.83 -100.48 280.01 o -29 1 1 4516.70 4988.87 294.04 o -27 1 1 1439.75 1185.29 107.37 o -25 1 1 1107.22 1029.49 78.60 o -23 1 1 750.74 640.71 70.88 o -21 1 1 649.43 814.05 65.26 o -19 1 1 34.09 -28.77 136.14 o -17 1 1 10470.90 10191.08 230.18 o -15 1 1 43002.25 40355.91 382.46 o -13 1 1 112.82 228.78 36.49 o -11 1 1 655.37 508.78 34.39 o -9 1 1 49753.99 46908.32 305.97 o -7 1 1 8604.74 7212.08 121.41 o -5 1 1 5330.18 3922.18 82.81 o 1 1 1 114672.45 17.54 16.87 o 3 1 1 22975.97 1199.00 252.29 o 5 1 1 258299.19 259794.61 970.86 o 7 1 1 326838.78 395510.34 7142.26 o 9 1 1 14832.65 14491.64 134.47 o 11 1 1 7387.98 8959.07 122.06 o 13 1 1 93.51 289.53 83.86 o 15 1 1 2836.03 1940.05 86.03 o 17 1 1 366.08 430.68 95.79 o 19 1 1 6464.59 6684.24 165.66 o 21 1 1 15.99 -8.89 115.01 o 23 1 1 119.59 -75.52 119.59 o 25 1 1 744.66 912.08 57.56 o 27 1 1 2444.74 2491.98 176.14 o 29 1 1 166.71 240.71 214.74 o -30 2 1 269.60 238.60 207.02 o -28 2 1 312.81 202.81 209.83 o -26 2 1 2627.41 2986.03 174.74 o -24 2 1 63.05 9.82 160.00 o -22 2 1 25.73 -155.09 155.09 o -20 2 1 8702.73 9520.19 262.46 o -18 2 1 31981.36 30576.06 385.97 o -16 2 1 4225.42 4285.70 169.13 o -14 2 1 10703.36 10314.59 207.72 o -12 2 1 15188.80 13547.64 207.02 o -10 2 1 1264.76 1416.87 89.12 o -8 2 1 19518.60 22091.67 212.64 o -6 2 1 14918.75 15130.13 160.71 o -4 2 1 25497.30 19072.67 151.58 o -2 2 1 36.70 -34.39 34.39 o 4 2 1 35791.30 46677.45 538.26 o 6 2 1 18060.38 36097.35 1791.62 o 8 2 1 21337.99 13838.85 306.32 o 10 2 1 1212.14 1647.85 170.18 o 12 2 1 8664.04 8993.09 130.74 o 14 2 1 2209.15 2578.05 100.48 o 16 2 1 25240.36 23696.24 232.48 o 18 2 1 10764.40 12314.84 225.97 o 20 2 1 1543.73 1646.39 80.59 o 22 2 1 638.12 631.99 80.35 o 24 2 1 3913.29 3739.07 183.16 o 26 2 1 521.76 394.27 79.42 o 28 2 1 1470.95 1675.82 99.65 o -29 3 1 551.02 389.48 89.12 o -27 3 1 2116.55 2053.38 133.34 o -25 3 1 4.53 -176.14 176.14 o -23 3 1 234.34 135.44 163.51 o -21 3 1 2829.21 2887.78 190.18 o -19 3 1 3225.05 3128.48 173.34 o -17 3 1 194.62 264.57 49.83 o -15 3 1 317.08 427.38 44.21 o -13 3 1 26083.70 27804.77 305.27 o -11 3 1 398.02 120.00 33.68 o -9 3 1 25375.32 26525.45 249.13 o -7 3 1 39756.96 39025.35 270.88 o -5 3 1 19578.27 25298.06 199.30 o -3 3 1 12357.01 10993.21 123.51 o -1 3 1 17693.71 5431.69 86.32 o 1 3 1 9759.39 12588.09 1406.70 o 3 3 1 764.40 628.85 69.83 o 5 3 1 137.79 486.87 104.91 o 7 3 1 7830.41 17662.04 138.44 o 9 3 1 10690.19 6693.49 191.93 o 11 3 1 29442.39 29133.31 209.39 o 13 3 1 7104.80 7500.16 128.75 o 15 3 1 1.64 58.25 61.40 o 17 3 1 2111.32 2920.53 122.75 o 19 3 1 509.87 359.58 68.07 o 21 3 1 1316.15 1538.10 65.62 o 23 3 1 37.69 42.46 65.62 o 25 3 1 62.81 68.64 130.70 o 27 3 1 437.00 532.64 87.72 o 29 3 1 405.44 200.71 228.07 o -30 4 1 1123.70 1068.09 94.74 o -28 4 1 1550.34 1486.35 112.98 o -26 4 1 2058.99 1860.39 126.32 o -24 4 1 29.57 47.72 169.83 o -22 4 1 3549.55 3520.77 213.34 o -20 4 1 2550.84 2762.86 190.18 o -18 4 1 6253.17 6743.29 221.76 o -16 4 1 1877.68 1484.94 83.51 o -14 4 1 4472.77 4309.56 155.09 o -12 4 1 42.67 1138.97 89.83 o -10 4 1 39443.50 42676.66 334.04 o -8 4 1 10421.29 11044.43 167.02 o -6 4 1 186324.92 193476.20 590.19 o -4 4 1 310149.41 297514.81 1593.72 o -2 4 1 120.32 70.18 63.16 o 0 4 1 117326.48 130671.45 779.56 o 2 4 1 54096.49 58420.75 228.43 o 4 4 1 1194.07 1128.41 254.04 o 6 4 1 17501.12 23826.80 463.17 o 8 4 1 11759.97 18366.56 222.46 o 10 4 1 2193.75 2671.31 277.55 o 12 4 1 9699.51 10378.20 412.29 o 14 4 1 20300.48 18972.56 349.83 o 16 4 1 28373.52 30205.71 712.65 o 18 4 1 2031.48 1861.59 90.55 o 20 4 1 5568.90 5710.20 169.22 o 22 4 1 2751.06 2655.20 120.21 o 24 4 1 597.23 547.76 54.58 o 26 4 1 695.08 656.15 86.32 o 28 4 1 767.74 610.54 93.34 o -29 5 1 166.40 190.18 84.91 o -27 5 1 0.69 -59.65 195.79 o -25 5 1 318.61 329.83 77.90 o -23 5 1 1337.27 1267.39 76.49 o -21 5 1 2840.71 3016.90 192.28 o -19 5 1 2283.62 1894.78 150.88 o -17 5 1 39585.56 39802.91 440.01 o -15 5 1 36918.05 34341.04 375.45 o -13 5 1 6739.77 5839.42 168.42 o -11 5 1 643.90 406.32 37.90 o -9 5 1 1277.33 1699.68 101.05 o -7 5 1 3309.46 3059.71 108.77 o -5 5 1 64826.76 69593.70 367.02 o -3 5 1 44446.35 53945.66 308.78 o -1 5 1 1479.69 3151.64 97.55 o 1 5 1 2677.02 1888.56 111.23 o 3 5 1 68557.64 67596.93 1623.89 o 5 5 1 51962.58 49292.17 1155.11 o 7 5 1 1274.33 536.03 72.98 o 9 5 1 27045.17 24913.73 190.30 o 11 5 1 26520.69 28460.63 375.80 o 13 5 1 2817.47 2853.33 102.43 o 15 5 1 17134.58 17577.56 274.04 o 17 5 1 354.92 344.69 42.92 o 19 5 1 51.29 118.80 108.09 o 21 5 1 623.83 648.78 84.21 o 23 5 1 35.65 -45.10 280.01 o 25 5 1 2680.49 2710.99 146.00 o 27 5 1 4451.76 4664.66 301.76 o 29 5 1 41.09 1.40 221.76 o -28 6 1 0.93 -202.11 202.11 o -26 6 1 1374.76 1313.01 89.12 o -24 6 1 2446.33 2497.59 197.20 o -22 6 1 3845.11 3833.06 237.20 o -20 6 1 1282.81 1146.69 82.11 o -18 6 1 11.01 97.55 143.16 o -16 6 1 1756.47 2080.04 110.18 o -14 6 1 2521.69 2346.71 148.77 o -12 6 1 15288.33 16859.29 255.44 o -10 6 1 5911.00 4725.01 143.86 o -8 6 1 12328.47 12363.76 197.90 o -6 6 1 11154.72 9047.90 162.11 o -4 6 1 957.06 2125.66 96.84 o -2 6 1 44062.85 48236.77 313.69 o 0 6 1 3499.65 5741.69 71.98 o 2 6 1 1011.95 708.14 38.67 o 4 6 1 374.75 385.29 23.57 o 6 6 1 3263.73 2017.82 156.85 o 8 6 1 20858.41 20580.04 293.34 o 10 6 1 9.98 -42.81 66.00 o 12 6 1 4917.84 4919.86 116.85 o 14 6 1 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