#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200431.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_2200431_Fobs loop_ _publ_author_name 'Prabakaran, P.' 'Thomas, K. R. Justin' 'Muthiah, P. Thomas' 'Bocelli, G.' 'Righi, L.' _publ_section_title ; Dichloro[2,2-diphenyl-4,4,6,6-tetrakis(3,5-dimethylpyrazol-1-yl)cyclotriphosphazene]cobalt(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m399 _journal_page_last m401 _journal_volume 57 _journal_year 2001 _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 108.190 _cell_angle_gamma 90.000 _cell_length_a 38.7550 _cell_length_b 9.3780 _cell_length_c 22.0430 _exptl_crystal_F_000 3304.00 _reflns_d_resolution_high 0.7566 _[local]_cod_data_source_file cf6098Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JT2 C 2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 599.13 _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 6 0 0 41758.91 42140.35 570.95 o 8 0 0 94776.53 94190.97 984.92 o 10 0 0 48127.19 49365.23 808.10 o 12 0 0 7343.99 6855.36 478.28 o 14 0 0 2469.84 2669.58 397.95 o 16 0 0 4271.94 4271.99 461.46 o 18 0 0 16742.79 18080.84 747.97 o 20 0 0 9371.96 8942.37 647.41 o 22 0 0 11594.05 11603.98 760.54 o 24 0 0 47251.27 49841.73 1385.16 o 26 0 0 540.11 285.67 915.46 o 28 0 0 42842.55 47996.33 1546.76 o 30 0 0 10.24 1050.59 783.61 o 32 0 0 21305.16 20578.12 1227.63 o 34 0 0 5956.16 5768.53 893.72 o 36 0 0 598.00 1291.89 907.40 o 38 0 0 3110.48 4010.44 1002.61 o 40 0 0 1116.03 1268.93 1013.62 o 42 0 0 1335.14 2636.52 1065.59 o 44 0 0 1266.83 871.70 1377.03 o 46 0 0 1130.51 98.97 19709.43 o 48 0 0 1135.75 2286.46 1299.24 o 5 1 0 128168.46 128027.99 7307.73 o 7 1 0 166529.86 164937.34 999.23 o 9 1 0 52047.51 52556.10 882.82 o 11 1 0 21828.51 21365.91 452.91 o 13 1 0 2443.52 2668.34 290.90 o 15 1 0 7016.24 6379.04 356.27 o 17 1 0 30.11 21.16 3013.16 o 19 1 0 14868.21 14104.24 533.48 o 21 1 0 6831.05 7633.17 442.44 o 23 1 0 34414.06 32471.63 817.78 o 25 1 0 4010.76 3754.21 478.71 o 27 1 0 8519.08 9915.06 609.86 o 29 1 0 407.69 526.56 747.36 o 31 1 0 57.87 467.42 535.15 o 33 1 0 85.61 52.91 7428.15 o 35 1 0 4560.38 3752.91 670.61 o 37 1 0 155.74 606.66 653.50 o 39 1 0 127.41 233.45 2078.47 o 41 1 0 621.90 888.96 1156.88 o 43 1 0 20.17 578.49 803.04 o 45 1 0 52.90 756.02 1187.94 o 47 1 0 247.56 1337.95 1342.55 o 0 2 0 2356.65 3956.42 322.97 o 2 2 0 39335.68 36758.19 1271.39 o 4 2 0 18749.55 16734.00 1090.69 o 6 2 0 38208.20 39283.71 3473.75 o 8 2 0 48675.75 48219.58 1526.67 o 10 2 0 1199.29 1827.30 321.33 o 12 2 0 1295.62 1655.06 306.52 o 14 2 0 7620.46 7496.04 386.20 o 16 2 0 11134.66 12103.52 457.47 o 18 2 0 4073.65 4204.19 371.77 o 20 2 0 1587.37 1879.94 380.37 o 22 2 0 504.16 620.41 575.86 o 24 2 0 4860.06 4589.59 795.90 o 26 2 0 86.71 219.18 900.02 o 28 2 0 2131.82 1982.09 548.23 o 30 2 0 1229.32 1040.07 562.99 o 32 2 0 35.77 51.37 7318.91 o 34 2 0 390.34 695.30 872.85 o 36 2 0 933.84 874.98 713.53 o 38 2 0 89.16 759.76 1001.87 o 40 2 0 3948.44 4752.43 786.92 o 42 2 0 484.97 1465.38 1129.10 o 44 2 0 176.27 1213.59 1163.07 o 46 2 0 198.94 782.98 1339.19 o 48 2 0 8.44 112.15 22250.10 o 1 3 0 44615.22 44969.20 1723.71 o 3 3 0 266.84 502.84 312.65 o 5 3 0 35403.84 38727.53 2062.32 o 7 3 0 93767.89 101473.53 4837.44 o 9 3 0 4104.59 4838.63 517.46 o 11 3 0 85.26 19.24 2740.31 o 13 3 0 341.37 575.27 477.72 o 15 3 0 86.28 24.21 3357.66 o 17 3 0 19496.39 20626.15 618.80 o 19 3 0 9.87 53.96 2208.68 o 21 3 0 2430.06 2371.93 429.55 o 23 3 0 3456.94 3299.95 441.96 o 25 3 0 1983.19 2771.93 517.00 o 27 3 0 2398.53 2078.64 558.96 o 29 3 0 4645.93 4153.26 577.35 o 31 3 0 316.31 748.35 828.28 o 33 3 0 844.04 696.77 613.63 o 35 3 0 794.45 1451.66 869.55 o 37 3 0 172.18 408.47 902.86 o 39 3 0 421.99 1299.75 1072.55 o 41 3 0 458.96 1054.88 815.19 o 43 3 0 511.04 1002.02 1124.20 o 45 3 0 891.23 1114.54 908.35 o 47 3 0 630.17 233.39 3066.82 o 0 4 0 70346.19 71863.82 1261.77 o 2 4 0 8429.04 7931.03 390.68 o 4 4 0 51676.34 52381.52 761.71 o 6 4 0 299.65 20.19 2881.96 o 8 4 0 230.87 758.15 442.56 o 10 4 0 16396.26 17820.66 585.76 o 12 4 0 7113.56 6956.93 587.59 o 14 4 0 3243.44 2948.34 379.98 o 16 4 0 7048.35 6395.22 446.70 o 18 4 0 71.45 516.15 559.25 o 20 4 0 933.02 1306.63 454.85 o 22 4 0 79.65 594.16 659.22 o 24 4 0 940.36 1071.31 490.13 o 26 4 0 3085.75 3024.66 534.26 o 28 4 0 15566.33 14580.57 794.34 o 30 4 0 543.74 54.48 7671.32 o 32 4 0 6934.92 6027.60 688.46 o 34 4 0 551.05 528.58 695.60 o 36 4 0 646.70 647.84 699.80 o 38 4 0 11.39 1045.05 854.57 o 40 4 0 16.90 856.01 860.51 o 42 4 0 148.78 747.19 1261.13 o 44 4 0 6.47 1057.05 846.94 o 46 4 0 608.33 1090.17 1009.75 o 1 5 0 31267.25 30986.79 1618.87 o 3 5 0 251.73 677.03 510.87 o 5 5 0 65117.04 67876.80 1004.41 o 7 5 0 1978.46 2199.24 397.18 o 9 5 0 2307.79 2403.39 386.05 o 11 5 0 3102.85 2335.08 715.76 o 13 5 0 462.20 696.03 393.97 o 15 5 0 1755.36 1216.82 432.39 o 17 5 0 109.41 255.23 753.87 o 19 5 0 13804.34 13449.41 806.66 o 21 5 0 4692.20 4557.84 674.55 o 23 5 0 14230.14 13514.07 729.33 o 25 5 0 10212.34 10847.17 692.96 o 27 5 0 4899.67 4412.31 620.31 o 29 5 0 10504.43 10784.90 800.23 o 31 5 0 1051.44 1184.21 1028.47 o 33 5 0 6483.23 6024.20 751.78 o 35 5 0 48.30 74.16 10487.09 o 37 5 0 1675.76 1541.53 780.54 o 39 5 0 47.15 606.86 971.58 o 41 5 0 29.60 1385.25 1210.20 o 43 5 0 1097.48 2020.61 1253.39 o 0 6 0 24.56 30.94 6236.19 o 2 6 0 2398.16 1694.66 425.98 o 4 6 0 6390.16 6473.07 492.81 o 6 6 0 17.70 440.22 411.09 o 8 6 0 11511.37 11450.63 590.59 o 10 6 0 194.78 515.95 571.80 o 12 6 0 4856.48 5767.10 539.44 o 14 6 0 669.49 1031.88 462.79 o 16 6 0 3534.42 3143.95 520.62 o 18 6 0 5222.75 3901.82 580.94 o 20 6 0 8593.23 8315.01 654.10 o 22 6 0 2278.82 1479.56 610.10 o 24 6 0 6465.18 6653.83 665.70 o 26 6 0 15.80 307.41 909.39 o 28 6 0 2793.29 1824.25 672.38 o 30 6 0 204.00 67.85 9507.94 o 32 6 0 12.68 450.31 979.43 o 34 6 0 1683.40 2189.87 714.10 o 36 6 0 2345.64 2007.50 819.45 o 38 6 0 23.07 151.08 4235.54 o 40 6 0 3796.96 3863.47 963.40 o 42 6 0 32.10 109.90 15399.87 o 1 7 0 15096.86 14316.71 696.44 o 3 7 0 685.40 1019.96 499.69 o 5 7 0 4439.27 3948.62 526.87 o 7 7 0 832.30 1118.68 459.77 o 9 7 0 847.14 656.13 640.28 o 11 7 0 145.36 525.24 499.67 o 13 7 0 1352.10 933.46 538.07 o 15 7 0 360.26 1028.67 786.50 o 17 7 0 9.46 303.66 911.67 o 19 7 0 2116.19 1045.29 645.49 o 21 7 0 86.76 781.59 813.54 o 23 7 0 1510.43 1091.24 622.38 o 25 7 0 2504.48 2692.44 686.47 o 27 7 0 46.78 67.85 9682.40 o 29 7 0 4984.67 4687.11 757.91 o 31 7 0 344.53 701.44 1082.96 o 33 7 0 465.34 1724.05 1011.82 o 35 7 0 698.74 256.90 2226.15 o 37 7 0 283.47 918.14 898.55 o 39 7 0 433.85 896.24 1252.41 o 0 8 0 11383.01 11999.08 1078.04 o 2 8 0 1.43 773.57 738.81 o 4 8 0 11489.08 11291.98 722.48 o 6 8 0 509.34 712.81 535.77 o 8 8 0 745.91 419.17 799.54 o 10 8 0 5.33 51.37 7329.82 o 12 8 0 227.70 789.62 736.32 o 14 8 0 717.28 709.78 882.92 o 16 8 0 930.64 820.45 644.41 o 18 8 0 2352.06 2273.60 673.76 o 20 8 0 5440.37 5062.29 699.09 o 22 8 0 79.40 239.69 1668.12 o 24 8 0 7471.64 8006.75 858.71 o 26 8 0 1031.78 1053.07 955.48 o 28 8 0 2209.58 2879.66 792.67 o 30 8 0 715.45 836.66 1104.83 o 32 8 0 830.79 1573.86 860.65 o 34 8 0 550.35 1071.97 905.56 o 36 8 0 720.12 843.40 983.91 o 1 9 0 1383.53 1183.66 658.97 o 3 9 0 126.59 59.32 8319.58 o 5 9 0 1.25 1044.18 840.48 o 7 9 0 97.44 60.98 8553.27 o 9 9 0 2240.59 1942.83 634.24 o 11 9 0 1994.09 1389.97 658.13 o 13 9 0 3304.48 2985.94 668.90 o 15 9 0 2963.19 3713.66 684.69 o 17 9 0 1716.79 1110.40 969.04 o 19 9 0 138.56 90.90 4729.37 o 21 9 0 552.34 1122.31 732.63 o 23 9 0 663.39 1092.75 956.25 o 25 9 0 158.21 1431.46 1089.16 o 27 9 0 0.03 110.72 5263.66 o 29 9 0 131.66 1469.35 1255.70 o 31 9 0 9.95 194.61 3781.89 o 33 9 0 512.44 1441.41 1276.39 o 0 10 0 261.12 98.97 5034.12 o 2 10 0 1164.82 71.42 10074.35 o 4 10 0 736.81 1217.86 687.80 o 6 10 0 3671.53 3462.58 759.02 o 8 10 0 3652.00 3832.20 767.57 o 10 10 0 1033.19 1491.38 1072.91 o 12 10 0 1161.33 1777.96 673.26 o 14 10 0 2.82 270.71 1859.33 o 16 10 0 109.17 84.03 6784.34 o 18 10 0 79.39 894.78 1157.45 o 20 10 0 792.80 297.58 2183.02 o 22 10 0 82.12 1460.70 1218.64 o 24 10 0 375.22 98.97 13936.59 o 26 10 0 2.11 103.28 14651.44 o 28 10 0 8.69 109.90 15463.08 o 1 11 0 57.56 86.61 12164.70 o 3 11 0 1088.14 1407.08 959.01 o 5 11 0 61.78 86.61 12333.65 o 7 11 0 419.52 88.62 12503.77 o 9 11 0 518.57 824.77 1053.26 o 11 11 0 107.21 485.78 1085.88 o 13 11 0 15.02 763.83 834.83 o 15 11 0 138.51 883.08 1145.99 o 17 11 0 246.09 101.11 14193.13 o 19 11 0 220.82 644.30 1135.05 o 21 11 0 1.44 416.13 1956.75 o 0 12 0 7341.76 7489.37 1444.18 o 2 12 0 351.04 514.12 1749.82 o 4 12 0 4199.12 4224.60 946.28 o 6 12 0 1196.59 1606.58 938.70 o 8 12 0 541.15 809.42 939.58 o 10 12 0 126.58 1259.34 1202.61 o 12 12 0 151.83 112.15 22250.10 o -47 1 1 461.28 101.11 20308.60 o -45 1 1 1875.37 2506.34 1156.77 o -43 1 1 804.21 1369.94 1037.35 o -41 1 1 400.02 569.06 1112.60 o -39 1 1 30.88 767.62 978.05 o -37 1 1 80.94 62.66 12532.61 o -35 1 1 1667.73 2125.70 828.58 o -33 1 1 2606.03 1731.60 872.48 o -31 1 1 23953.45 23302.16 1241.04 o -29 1 1 2912.17 3250.89 756.31 o -27 1 1 32451.00 29883.46 1220.49 o -25 1 1 1257.97 884.38 661.69 o -23 1 1 2923.58 2276.24 602.23 o -21 1 1 52.83 88.62 1547.12 o -19 1 1 6.52 23.17 4717.26 o -17 1 1 3061.62 2400.38 408.80 o -15 1 1 5455.15 7214.22 490.64 o -13 1 1 12324.84 12881.87 582.78 o -11 1 1 6609.10 7638.22 448.76 o -9 1 1 14838.37 16423.35 520.94 o -7 1 1 3273.28 3757.14 301.62 o 5 1 1 14424.75 13174.91 392.91 o 7 1 1 12189.56 12472.37 453.98 o 9 1 1 20133.29 20424.95 611.53 o 11 1 1 22431.68 24258.89 699.78 o 13 1 1 9817.67 9455.31 561.70 o 15 1 1 12577.65 11489.04 619.17 o 17 1 1 8426.85 7713.20 563.69 o 19 1 1 24467.16 21634.83 881.13 o 21 1 1 349.18 98.97 1595.09 o 23 1 1 2022.39 2135.58 573.44 o 25 1 1 269.34 35.89 7126.01 o 27 1 1 7791.59 7051.60 844.39 o 29 1 1 12417.91 11835.59 977.57 o 31 1 1 1038.10 962.37 829.63 o 33 1 1 10831.03 11812.33 1092.87 o 35 1 1 1415.74 1401.79 977.25 o 37 1 1 129.19 408.76 1127.94 o 39 1 1 423.55 156.65 3534.79 o 41 1 1 980.75 1830.91 1071.09 o 43 1 1 373.67 942.57 1077.22 o 45 1 1 1621.75 2155.40 1221.72 o 47 1 1 1106.91 1980.32 1380.51 o -48 2 1 0.10 626.58 1559.05 o -46 2 1 81.37 98.97 19837.07 o -44 2 1 191.96 528.96 1307.30 o -42 2 1 186.52 82.68 16418.94 o -40 2 1 3981.62 3823.00 1124.41 o -38 2 1 503.89 67.85 13569.37 o -36 2 1 24.41 60.98 12296.63 o -34 2 1 1865.61 653.65 869.71 o -32 2 1 4306.23 3361.61 868.31 o -30 2 1 2042.80 1322.84 801.48 o -28 2 1 440.63 41.20 8266.60 o -26 2 1 12556.12 12046.00 892.30 o -24 2 1 319.11 815.78 604.96 o -22 2 1 13461.45 15584.39 854.67 o -20 2 1 1995.34 1322.84 521.35 o -18 2 1 1764.57 1600.63 530.69 o -16 2 1 761.33 354.47 439.05 o -14 2 1 1623.13 1338.44 453.98 o -12 2 1 6257.53 6014.84 464.59 o -10 2 1 3790.27 3461.57 402.80 o -8 2 1 12101.92 11283.57 522.70 o -6 2 1 48642.75 48230.98 798.76 o -4 2 1 40973.03 42536.55 706.00 o -2 2 1 127884.81 130654.55 1160.00 o 0 2 1 147.44 107.67 442.19 o 2 2 1 7802.25 9227.86 411.04 o 4 2 1 44503.54 46185.75 781.64 o 6 2 1 127603.14 129112.46 1306.88 o 8 2 1 108635.66 110182.27 1278.30 o 10 2 1 101593.53 101756.80 1296.70 o 12 2 1 340.95 17.41 3534.79 o 14 2 1 7110.40 8404.46 549.18 o 16 2 1 25430.43 27103.50 915.78 o 18 2 1 113.36 25.28 5098.73 o 20 2 1 9675.71 9559.62 711.22 o 22 2 1 3117.27 2571.02 585.80 o 24 2 1 17717.63 19697.71 990.89 o 26 2 1 597.17 524.05 661.19 o 28 2 1 14286.99 15133.66 1052.78 o 30 2 1 1588.57 1085.55 803.59 o 32 2 1 251.54 52.91 10645.03 o 34 2 1 5529.61 4969.57 950.18 o 36 2 1 392.97 64.37 12976.82 o 38 2 1 791.28 955.75 1045.04 o 40 2 1 40.70 1377.87 960.93 o 42 2 1 555.36 878.03 1122.10 o 44 2 1 37.08 94.76 18993.93 o 46 2 1 452.53 1253.73 1212.07 o -47 3 1 136.87 1401.79 1201.54 o -45 3 1 43.50 98.97 19709.43 o -43 3 1 21.81 90.64 18006.34 o -41 3 1 27.78 82.68 16380.19 o -39 3 1 591.54 75.08 14941.73 o -37 3 1 446.11 720.93 970.82 o -35 3 1 553.34 62.66 12363.82 o -33 3 1 1185.57 476.22 873.07 o -31 3 1 5311.47 4672.51 818.97 o -29 3 1 3643.21 2929.88 833.80 o -27 3 1 14657.42 15133.66 1079.10 o -25 3 1 281.07 916.48 686.55 o -23 3 1 18280.50 17651.90 966.45 o -21 3 1 117.54 538.85 600.93 o -19 3 1 9685.32 10656.21 706.73 o -17 3 1 29.09 96.86 1274.68 o -15 3 1 10044.61 10197.46 648.14 o -13 3 1 2888.99 2988.06 444.41 o -11 3 1 95.67 408.76 432.55 o -9 3 1 3523.82 4037.58 421.43 o -7 3 1 39425.71 37696.53 872.32 o -5 3 1 10628.52 10656.21 552.14 o -3 3 1 3337.75 2463.68 403.53 o -1 3 1 603.44 553.85 433.01 o 1 3 1 63938.27 67515.46 1056.23 o 3 3 1 53960.25 54083.80 945.35 o 5 3 1 82342.31 82251.11 1165.81 o 7 3 1 1732.64 1942.42 377.17 o 9 3 1 42873.18 42934.60 975.28 o 11 3 1 53515.46 53142.58 1134.37 o 13 3 1 15223.96 16450.78 740.90 o 15 3 1 23236.99 28062.84 931.84 o 17 3 1 158.36 610.62 465.24 o 19 3 1 86.80 726.69 513.30 o 21 3 1 266.71 33.37 6624.34 o 23 3 1 98.35 146.12 1373.76 o 25 3 1 1396.82 890.75 785.39 o 27 3 1 182.08 43.99 8882.89 o 29 3 1 20862.06 22332.69 1278.89 o 31 3 1 123.30 90.64 4056.41 o 33 3 1 10842.97 10046.79 1115.12 o 35 3 1 632.83 311.54 1430.40 o 37 3 1 1745.86 2205.35 974.57 o 39 3 1 1302.34 395.89 1535.24 o 41 3 1 537.03 1338.44 1103.63 o 43 3 1 239.88 94.76 18910.63 o 45 3 1 215.75 476.22 1885.13 o -46 4 1 967.17 1071.50 1421.66 o -44 4 1 137.21 98.97 19922.39 o -42 4 1 2076.89 1867.72 1248.23 o -40 4 1 640.71 1193.86 1079.28 o -38 4 1 2788.72 2725.13 1072.18 o -36 4 1 2113.53 1600.63 967.23 o -34 4 1 274.53 64.37 12702.54 o -32 4 1 10494.07 10305.77 1107.68 o -30 4 1 13959.51 14560.17 1161.72 o -28 4 1 5230.67 5045.27 866.21 o -26 4 1 8637.57 8424.08 903.28 o -24 4 1 1226.81 903.57 746.01 o -22 4 1 3336.04 2872.26 642.10 o -20 4 1 2077.93 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