#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/90/2009095.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_2009095_Fobs loop_ _publ_author_name 'Kim, H.-J.' 'Kim, K.' _publ_section_title ; The first amidozirconium(IV)--porphyrin complex: cis-[bis(trimethylsilyl)amido]chloro(tetraphenylporphyrinato)zirconium(IV) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1814 _journal_page_last 1815 _journal_volume 55 _journal_year 1999 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.790 _cell_angle_beta 98.943 _cell_angle_gamma 114.365 _cell_length_a 11.9557 _cell_length_b 12.1110 _cell_length_c 17.9311 _exptl_crystal_F_000 932.00 _reflns_d_resolution_high 0.7488 _[local]_cod_data_source_file bm1353sup2.hkl _[local]_cod_data_source_block xc337 #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.28 _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' 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 8041.76 8550.07 214.43 o 3 0 0 464.63 410.13 6.61 o 4 0 0 4133.79 4110.77 59.96 o 5 0 0 192.43 154.85 3.37 o 6 0 0 45.79 34.54 4.16 o 7 0 0 4548.96 4300.52 77.77 o 8 0 0 4.46 4.46 8.45 o 9 0 0 358.69 398.05 16.48 o 10 0 0 323.13 354.61 13.85 o 11 0 0 1703.84 1742.59 48.48 o 12 0 0 105.01 110.82 9.14 o 13 0 0 144.57 149.05 10.25 o 14 0 0 47.41 55.69 8.87 o -14 1 0 13.69 32.97 8.03 o -13 1 0 47.45 52.36 8.03 o -12 1 0 1033.45 1116.48 32.97 o -10 1 0 672.37 686.46 30.75 o -9 1 0 1470.76 1513.63 28.99 o -8 1 0 963.38 966.07 19.19 o -7 1 0 2355.49 2497.19 37.21 o -6 1 0 0.86 3.32 2.77 o -5 1 0 4492.71 4586.22 79.26 o -4 1 0 234.68 233.05 4.15 o -3 1 0 14.70 24.98 1.97 o -2 1 0 4121.72 4099.57 59.45 o 1 1 0 5212.40 5441.66 136.86 o 2 1 0 7689.77 7819.79 196.42 o 3 1 0 4135.21 4362.30 110.54 o 4 1 0 1429.78 1400.48 21.03 o 5 1 0 222.30 279.61 6.32 o 6 1 0 2293.95 2443.05 49.45 o 7 1 0 2359.26 2388.42 44.17 o 8 1 0 31.24 30.24 3.46 o 9 1 0 217.50 243.24 9.97 o 10 1 0 32.92 30.20 6.37 o 11 1 0 1786.28 1820.17 50.70 o 12 1 0 136.11 146.00 10.25 o 13 1 0 56.34 26.04 7.48 o -13 2 0 246.85 239.64 12.47 o -12 2 0 421.44 404.48 14.96 o -11 2 0 68.59 51.58 11.08 o -10 2 0 1625.03 1587.05 30.46 o -9 2 0 32.45 33.82 3.82 o -8 2 0 1880.95 1940.95 29.43 o -7 2 0 674.22 684.79 13.99 o -6 2 0 9740.52 9826.11 142.79 o -5 2 0 3760.55 3907.86 57.19 o -4 2 0 969.60 854.11 13.01 o -3 2 0 231.76 238.15 4.16 o -2 2 0 15244.22 15513.79 274.85 o -1 2 0 108.98 98.90 3.60 o 0 2 0 381.73 388.37 12.74 o 1 2 0 975.80 1007.01 18.41 o 2 2 0 605.33 521.88 10.05 o 3 2 0 568.73 500.27 22.30 o 4 2 0 23.75 46.13 2.20 o 5 2 0 703.92 749.43 14.18 o 6 2 0 4502.27 4342.08 111.65 o 7 2 0 35.62 24.66 6.37 o 8 2 0 195.66 193.69 6.74 o 9 2 0 937.56 972.42 29.09 o 11 2 0 102.80 108.05 9.97 o 12 2 0 394.56 417.50 18.28 o 13 2 0 5.08 -3.32 7.48 o -12 3 0 7.95 6.37 5.26 o -11 3 0 617.39 627.56 19.39 o -10 3 0 110.99 124.53 6.93 o -9 3 0 1345.60 1263.71 19.82 o -8 3 0 41.36 38.99 2.61 o -7 3 0 115.43 135.03 3.66 o -6 3 0 9751.63 9287.90 135.08 o -5 3 0 2956.54 2945.85 43.39 o -4 3 0 1768.18 1654.52 24.63 o -3 3 0 19.39 16.64 2.13 o -2 3 0 1291.05 1294.34 33.52 o -1 3 0 980.22 957.65 35.32 o 0 3 0 1793.64 1789.97 32.42 o 1 3 0 655.65 597.48 27.98 o 2 3 0 3384.74 3321.28 69.95 o 3 3 0 398.54 484.64 9.74 o 4 3 0 0.29 -1.23 1.54 o 5 3 0 6817.54 7029.11 178.69 o 6 3 0 164.73 159.85 8.87 o 7 3 0 2068.85 2119.65 57.07 o 8 3 0 46.67 32.14 6.65 o 9 3 0 826.22 763.80 24.38 o 10 3 0 399.36 402.54 16.07 o 11 3 0 0.41 -6.37 6.37 o 12 3 0 379.31 380.10 17.18 o -12 4 0 3.08 4.16 4.99 o -11 4 0 1102.63 1108.55 22.13 o -10 4 0 476.55 435.81 8.47 o -9 4 0 880.44 861.23 14.18 o -8 4 0 6.59 25.60 9.76 o -7 4 0 1202.26 1179.72 18.28 o -6 4 0 1636.78 1417.67 21.59 o -5 4 0 2708.59 2593.04 38.33 o -4 4 0 955.11 962.00 30.20 o -3 4 0 155.33 150.43 6.09 o -2 4 0 2061.61 2196.22 39.66 o -1 4 0 87.70 88.15 4.99 o 0 4 0 2650.24 2702.01 48.67 o 1 4 0 4.77 24.24 2.25 o 2 4 0 5303.31 5209.98 93.15 o 3 4 0 18.85 11.61 1.96 o 4 4 0 453.43 489.26 15.79 o 5 4 0 1486.07 1374.41 37.95 o 6 4 0 1377.13 1449.21 40.17 o 7 4 0 225.93 233.82 11.36 o 8 4 0 1829.94 1921.56 52.92 o 9 4 0 1394.86 1344.21 39.06 o 10 4 0 149.91 138.52 11.08 o 11 4 0 146.65 154.59 11.36 o -13 5 0 48.74 38.79 6.93 o -12 5 0 1250.11 1214.00 34.63 o -11 5 0 68.32 56.24 6.93 o -10 5 0 2382.17 2283.34 34.76 o -9 5 0 118.19 77.31 4.77 o -8 5 0 150.83 207.10 5.84 o -7 5 0 2215.51 2148.28 32.30 o -6 5 0 244.75 214.07 6.17 o -5 5 0 1303.65 1258.97 23.80 o -4 5 0 1633.30 1741.76 45.43 o -3 5 0 5822.03 6055.03 153.20 o -2 5 0 128.20 139.57 5.82 o -1 5 0 1952.18 2059.24 37.51 o 0 5 0 3133.15 2908.10 52.50 o 1 5 0 4601.84 4815.05 86.36 o 2 5 0 1825.24 1809.50 33.37 o 3 5 0 45.37 56.31 7.62 o 4 5 0 125.87 129.10 7.76 o 6 5 0 67.75 74.25 7.76 o 7 5 0 14.23 18.84 6.09 o 8 5 0 1245.17 1153.33 34.35 o 9 5 0 41.40 51.25 7.76 o 10 5 0 43.52 55.13 9.97 o -13 6 0 0.16 10.80 6.37 o -12 6 0 1463.96 1333.96 37.95 o -11 6 0 497.23 510.21 21.33 o -10 6 0 1036.00 1002.32 20.27 o -9 6 0 6.92 24.89 6.45 o -8 6 0 358.71 348.77 8.70 o -7 6 0 259.01 288.09 7.54 o -6 6 0 139.01 140.73 4.99 o -5 6 0 811.72 675.71 19.67 o -4 6 0 9682.62 9057.61 228.56 o -3 6 0 695.45 764.91 20.22 o -2 6 0 2281.84 2487.80 45.25 o -1 6 0 766.82 813.55 15.86 o 0 6 0 11.66 11.36 2.52 o 1 6 0 803.62 730.53 14.57 o 2 6 0 353.19 357.07 8.36 o 3 6 0 172.44 169.55 8.31 o 4 6 0 2235.18 2208.03 59.01 o 5 6 0 558.50 561.01 18.56 o 6 6 0 1005.99 1006.22 29.92 o 7 6 0 123.73 109.43 9.14 o 8 6 0 337.23 341.32 15.24 o 9 6 0 141.96 146.83 10.80 o 10 6 0 1.86 0.55 6.93 o -14 7 0 112.50 92.26 8.87 o -13 7 0 342.03 357.94 15.24 o -12 7 0 45.09 37.88 17.04 o -11 7 0 2556.85 2605.27 48.97 o -10 7 0 888.42 857.15 17.92 o -9 7 0 1971.32 1964.12 54.16 o -8 7 0 164.87 144.30 6.79 o -7 7 0 30.29 37.18 4.21 o -6 7 0 1078.17 1138.64 31.58 o -5 7 0 603.04 619.74 18.56 o -4 7 0 4360.20 4042.13 72.96 o -3 7 0 1059.76 1137.06 21.65 o -2 7 0 3995.26 4241.64 76.49 o -1 7 0 232.16 232.67 6.17 o 0 7 0 1806.13 1664.71 31.15 o 1 7 0 158.50 172.94 10.11 o 3 7 0 574.10 613.65 19.39 o 4 7 0 146.18 147.66 9.70 o 5 7 0 1018.16 981.28 29.37 o 6 7 0 912.78 897.62 27.98 o 7 7 0 1440.33 1546.45 44.60 o 8 7 0 13.17 2.22 6.65 o 9 7 0 6.19 8.87 6.37 o -14 8 0 1.08 4.16 5.82 o -13 8 0 247.45 290.62 13.30 o -12 8 0 563.59 562.97 13.61 o -11 8 0 666.82 700.11 15.96 o -10 8 0 410.88 421.14 10.77 o -9 8 0 1969.87 1991.02 68.57 o -8 8 0 1440.24 1442.00 39.89 o -7 8 0 19.56 10.80 4.71 o -6 8 0 1656.99 1600.47 43.50 o -5 8 0 2762.99 2902.80 53.18 o -4 8 0 799.82 894.31 17.69 o -3 8 0 30.05 25.89 6.79 o -2 8 0 1302.61 1326.17 52.22 o -1 8 0 209.64 202.14 5.88 o 0 8 0 303.54 276.14 14.68 o 1 8 0 6.16 16.15 3.06 o 2 8 0 790.58 761.31 22.99 o 3 8 0 0.22 -3.88 4.16 o 4 8 0 822.39 779.87 24.66 o 5 8 0 925.03 885.70 27.43 o 6 8 0 159.97 161.24 11.08 o 7 8 0 1527.53 1616.26 46.82 o 8 8 0 97.09 86.44 10.53 o -15 9 0 21.09 18.56 9.42 o -14 9 0 171.97 178.42 11.91 o -13 9 0 4.66 -3.30 4.25 o -12 9 0 70.39 77.57 6.43 o -11 9 0 423.81 459.63 11.95 o -10 9 0 1927.38 1932.09 52.64 o -9 9 0 284.84 247.40 11.64 o -8 9 0 844.17 926.71 27.43 o -7 9 0 21.52 26.60 5.54 o -6 9 0 49.87 64.00 6.93 o -5 9 0 448.75 478.52 10.75 o -4 9 0 1159.30 1227.97 24.80 o -3 9 0 2431.41 2327.61 73.55 o -2 9 0 1371.02 1409.92 27.01 o -1 9 0 654.04 603.82 13.13 o 0 9 0 1290.50 1264.23 24.67 o 1 9 0 1006.26 1008.16 29.37 o 2 9 0 224.40 226.34 11.36 o 3 9 0 178.73 155.97 9.70 o 4 9 0 15.17 17.45 7.20 o 5 9 0 50.17 37.68 8.03 o 6 9 0 545.12 474.30 18.56 o 7 9 0 26.41 35.74 8.59 o -15 10 0 284.13 238.26 14.13 o -14 10 0 2.65 5.67 6.51 o -13 10 0 203.12 213.32 11.64 o -12 10 0 1004.92 992.64 30.47 o -11 10 0 2.89 3.60 5.26 o -10 10 0 982.10 915.62 27.98 o -9 10 0 1004.01 1065.50 31.58 o -8 10 0 614.60 613.93 20.22 o -7 10 0 537.02 574.86 19.39 o -6 10 0 8.71 10.25 4.99 o -5 10 0 688.29 717.26 22.16 o -4 10 0 583.51 596.74 19.67 o -3 10 0 1831.26 1789.45 33.98 o -2 10 0 1155.01 1125.74 22.42 o -1 10 0 1531.11 1420.40 27.52 o 0 10 0 130.07 117.47 8.03 o 1 10 0 1318.96 1332.30 37.95 o 2 10 0 29.54 28.54 6.37 o 3 10 0 47.15 57.07 7.76 o 4 10 0 93.75 77.85 9.70 o 5 10 0 20.24 31.03 8.87 o 6 10 0 124.93 88.10 9.70 o -14 11 0 848.85 873.79 28.81 o -13 11 0 147.95 148.77 11.64 o -12 11 0 421.61 408.36 16.35 o -11 11 0 1013.14 1005.66 30.75 o -10 11 0 316.48 339.65 14.68 o -9 11 0 2342.33 2278.95 62.06 o -8 11 0 1778.17 1686.91 47.10 o -7 11 0 1252.08 1250.84 36.02 o -6 11 0 843.55 851.07 26.32 o -5 11 0 125.43 126.05 9.14 o -4 11 0 1207.21 1281.04 36.57 o -3 11 0 912.36 894.27 18.69 o -2 11 0 2358.19 2264.30 42.60 o -1 11 0 498.46 464.76 11.26 o 0 11 0 383.45 371.79 14.41 o 1 11 0 428.80 414.45 15.79 o 2 11 0 522.68 480.39 17.73 o 3 11 0 493.70 474.30 18.28 o 4 11 0 1.52 -5.82 5.82 o 5 11 0 13.10 12.74 7.48 o -14 12 0 671.41 673.77 23.83 o -13 12 0 0.93 -5.82 5.82 o -12 12 0 137.88 125.50 9.97 o -11 12 0 803.94 803.14 26.32 o -10 12 0 235.51 223.30 11.91 o -9 12 0 835.32 828.63 26.32 o -8 12 0 372.81 362.65 15.24 o -7 12 0 1704.10 1741.21 48.76 o -6 12 0 23.28 22.72 7.20 o -5 12 0 66.69 90.04 9.14 o -4 12 0 14.93 25.21 6.65 o -3 12 0 1252.41 1237.27 35.46 o -2 12 0 570.45 539.04 12.83 o -1 12 0 9.89 10.25 5.82 o 0 12 0 660.20 642.18 21.61 o 1 12 0 3.42 1.11 6.93 o 2 12 0 258.08 244.63 13.58 o 3 12 0 58.76 77.57 9.14 o -13 13 0 107.50 121.62 11.36 o -12 13 0 136.31 134.64 11.08 o -11 13 0 164.81 149.33 11.64 o -10 13 0 12.01 16.07 7.76 o -9 13 0 226.45 265.13 14.41 o -8 13 0 1231.33 1271.62 37.95 o -7 13 0 522.05 482.61 18.28 o -6 13 0 72.64 81.73 8.59 o -5 13 0 573.94 523.61 18.56 o -4 13 0 108.94 123.56 8.87 o -3 13 0 388.56 367.63 14.41 o -1 13 0 28.30 17.73 6.65 o 0 13 0 640.65 599.52 20.78 o 2 13 0 416.46 439.39 18.84 o -12 14 0 12.54 14.96 8.31 o -11 14 0 54.55 58.46 10.25 o -10 14 0 231.28 257.10 14.41 o -9 14 0 135.83 197.25 12.47 o -8 14 0 695.35 737.21 25.21 o -7 14 0 22.60 27.15 8.59 o -6 14 0 501.05 485.93 18.56 o -5 14 0 289.02 344.36 14.96 o -4 14 0 394.32 367.08 15.24 o -11 15 0 151.46 133.26 11.36 o -10 15 0 219.86 226.90 13.58 o -9 15 0 142.88 178.14 13.02 o -8 15 0 10.44 5.26 6.37 o -7 15 0 106.67 114.97 10.80 o -6 15 0 770.58 784.03 26.60 o -5 15 0 154.78 160.13 11.64 o 7 -16 1 0.57 -6.09 6.09 o 4 -15 1 29.27 27.98 6.93 o 5 -15 1 846.57 836.11 27.43 o 6 -15 1 14.60 16.90 9.14 o 7 -15 1 150.37 130.21 11.64 o 8 -15 1 258.55 250.72 13.58 o 9 -15 1 4.53 2.22 6.37 o 10 -15 1 469.17 498.12 20.78 o 11 -15 1 2.99 3.60 7.76 o 3 -14 1 348.34 374.01 15.24 o 4 -14 1 207.94 246.84 13.02 o 5 -14 1 783.61 812.29 26.32 o 6 -14 1 45.70 56.52 8.87 o 7 -14 1 52.82 60.95 8.03 o 8 -14 1 65.84 57.90 9.42 o 9 -14 1 596.86 661.02 23.55 o 10 -14 1 136.45 98.63 9.70 o 11 -14 1 3.65 19.95 7.76 o 12 -14 1 461.54 447.15 18.84 o -2 -13 1 18.37 19.39 7.76 o -1 -13 1 530.43 536.91 20.22 o 0 -13 1 253.71 259.59 12.74 o 3 -13 1 193.77 193.93 10.25 o 4 -13 1 821.65 885.43 27.70 o 5 -13 1 4.54 -5.26 5.26 o 6 -13 1 243.62 250.17 11.91 o 7 -13 1 271.12 261.53 13.02 o 8 -13 1 106.22 111.37 9.97 o 9 -13 1 599.48 593.15 21.33 o 10 -13 1 118.78 111.09 10.53 o 11 -13 1 130.21 132.98 10.80 o 12 -13 1 1.09 -6.37 6.37 o 13 -13 1 115.81 141.01 11.91 o -4 -12 1 28.49 13.02 7.20 o -3 -12 1 135.94 120.79 10.53 o -2 -12 1 78.69 47.37 8.03 o -1 -12 1 930.87 989.32 30.47 o 0 -12 1 79.08 66.49 8.03 o 1 -12 1 97.63 99.18 8.31 o 2 -12 1 463.57 471.53 16.90 o 3 -12 1 2.72 -4.43 4.43 o 4 -12 1 636.29 619.19 20.50 o 5 -12 1 0.30 -3.88 3.88 o 6 -12 1 856.57 929.48 28.81 o 7 -12 1 261.34 265.41 13.02 o 8 -12 1 121.12 105.00 9.70 o 9 -12 1 470.28 514.74 19.67 o 10 -12 1 499.32 505.60 18.84 o 11 -12 1 545.15 488.70 19.12 o 12 -12 1 112.36 97.52 10.25 o 13 -12 1 71.20 62.33 9.14 o 14 -12 1 182.46 175.37 13.02 o -5 -11 1 14.03 3.32 6.65 o -4 -11 1 198.38 209.17 13.02 o -3 -11 1 51.33 55.96 7.76 o -2 -11 1 649.72 713.11 23.55 o -1 -11 1 660.02 692.61 22.44 o 0 -11 1 849.46 829.74 25.49 o 1 -11 1 319.60 268.84 7.93 o 2 -11 1 123.87 111.85 7.48 o 3 -11 1 1419.28 1439.51 40.17 o 4 -11 1 100.70 83.11 6.65 o 5 -11 1 1555.93 1594.93 44.33 o 6 -11 1 2131.66 2173.40 59.01 o 7 -11 1 630.18 665.73 22.16 o 8 -11 1 1579.91 1587.73 44.60 o 9 -11 1 102.78 113.03 8.87 o 10 -11 1 2066.69 2112.45 57.90 o 11 -11 1 101.26 124.95 9.70 o 12 -11 1 65.75 32.97 6.65 o 13 -11 1 177.23 146.83 10.80 o 14 -11 1 125.39 114.70 9.70 o -6 -10 1 48.89 44.05 8.31 o -5 -10 1 233.23 242.13 13.30 o -4 -10 1 3.66 12.74 6.37 o -3 -10 1 5.49 -5.26 5.26 o -2 -10 1 1121.51 1075.75 31.58 o -1 -10 1 20.14 -3.88 3.88 o 0 -10 1 1109.31 1134.88 26.60 o 1 -10 1 19.64 6.55 4.02 o 2 -10 1 284.16 278.23 7.72 o 3 -10 1 70.33 63.92 8.45 o 4 -10 1 1643.87 1672.78 45.71 o 5 -10 1 961.29 977.13 28.54 o 6 -10 1 285.72 274.83 12.47 o 7 -10 1 532.59 474.85 16.35 o 8 -10 1 116.29 122.73 8.59 o 9 -10 1 384.79 393.68 15.51 o 10 -10 1 80.74 90.04 8.31 o 11 -10 1 955.42 989.87 30.20 o 12 -10 1 35.52 21.01 5.38 o 13 -10 1 32.58 26.21 5.17 o 14 -10 1 364.83 385.64 16.90 o 15 -10 1 0.13 8.31 8.31 o -7 -9 1 1010.38 991.26 31.58 o -6 -9 1 99.90 116.36 10.25 o -5 -9 1 361.66 349.35 15.24 o -4 -9 1 8.92 14.41 6.09 o -3 -9 1 37.68 32.69 6.93 o -2 -9 1 1525.58 1476.63 41.28 o -1 -9 1 282.05 279.81 11.91 o 0 -9 1 722.67 767.65 22.02 o 1 -9 1 152.53 145.74 5.36 o 2 -9 1 909.16 930.93 20.64 o 3 -9 1 261.82 281.63 7.33 o 4 -9 1 1751.59 1854.61 37.95 o 5 -9 1 33.48 36.29 6.09 o 6 -9 1 1157.05 1131.16 32.14 o 7 -9 1 6.74 -4.16 4.16 o 8 -9 1 224.51 237.70 11.08 o 9 -9 1 1036.44 1086.67 22.42 o 10 -9 1 570.19 552.60 13.32 o 11 -9 1 671.83 678.33 38.79 o 12 -9 1 2.95 -5.33 8.17 o 13 -9 1 13.24 4.25 14.96 o 14 -9 1 3.96 16.07 8.03 o 15 -9 1 19.62 -6.65 6.65 o -8 -8 1 380.48 419.44 18.01 o -7 -8 1 65.87 58.18 9.14 o -6 -8 1 1638.23 1567.50 44.60 o -5 -8 1 67.01 58.73 7.48 o -4 -8 1 77.53 106.94 8.31 o -3 -8 1 2418.47 2525.24 67.32 o -2 -8 1 90.46 101.40 7.76 o -1 -8 1 195.89 216.94 11.22 o 0 -8 1 511.03 521.15 18.01 o 1 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