#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201162.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_2201162_Fobs loop_ _publ_author_name 'Ovalle-Marroqu\'in, Pilar' 'G\'omez-Lara, Jacobo' 'Hern\'andez-Ortega, Sim\'on' _publ_section_title ; Octahedral arrangement of trans-bis(diphenylpropanedionato)bis(o-phenylenediamino)zinc(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m269 _journal_page_last m271 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.320 _cell_angle_gamma 90.000 _cell_length_a 7.5530 _cell_length_b 12.3280 _cell_length_c 19.0380 _exptl_crystal_F_000 760.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ob6120Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DIBENZOYLPROPANE-DIONATO Zn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.83 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 25144.96 24959.26 258.48 o 4 0 0 290.87 308.78 40.89 o 6 0 0 1060.97 1157.38 54.73 o 8 0 0 99.00 156.03 28.12 o 1 1 0 8606.62 8306.31 115.71 o 2 1 0 15316.59 14064.14 194.03 o 3 1 0 1927.92 1744.69 74.29 o 4 1 0 499.84 467.45 48.78 o 5 1 0 88.07 95.63 26.66 o 6 1 0 5.99 11.00 20.29 o 7 1 0 285.38 280.44 31.57 o 8 1 0 0.00 -23.96 23.96 o 0 2 0 10749.01 10266.90 130.39 o 1 2 0 3598.05 3302.60 83.35 o 2 2 0 11749.31 11823.44 174.53 o 3 2 0 2884.47 2703.61 92.11 o 4 2 0 2856.19 2705.35 90.75 o 5 2 0 10.06 0.73 24.21 o 6 2 0 2.75 6.60 19.56 o 7 2 0 21.83 5.13 23.47 o 8 2 0 102.76 118.13 28.86 o 1 3 0 148.18 115.08 35.26 o 2 3 0 1560.81 1453.12 66.05 o 3 3 0 2122.90 1933.50 78.22 o 4 3 0 650.09 587.13 48.07 o 5 3 0 1561.63 1549.09 64.45 o 6 3 0 104.33 147.00 25.44 o 7 3 0 28.53 37.90 21.76 o 8 3 0 9.80 37.16 25.18 o 0 4 0 87.46 79.77 38.41 o 1 4 0 3833.08 3728.84 102.70 o 2 4 0 318.67 187.19 35.28 o 3 4 0 582.02 657.54 48.56 o 4 4 0 2020.50 2001.68 75.00 o 5 4 0 142.02 174.18 29.84 o 6 4 0 404.23 463.21 35.01 o 7 4 0 51.15 34.72 24.70 o 8 4 0 103.49 105.90 27.64 o 1 5 0 622.46 478.68 45.66 o 2 5 0 42.25 41.09 30.32 o 3 5 0 1417.75 1233.13 65.48 o 4 5 0 159.73 144.84 31.32 o 5 5 0 175.99 163.67 28.62 o 6 5 0 2.71 -9.54 23.47 o 7 5 0 387.09 381.59 35.00 o 8 5 0 26.84 26.41 30.08 o 0 6 0 1497.89 1760.77 78.16 o 1 6 0 64.60 76.55 32.29 o 2 6 0 3415.47 3331.82 101.45 o 3 6 0 104.69 86.35 32.53 o 4 6 0 579.05 518.77 41.90 o 5 6 0 54.30 40.35 22.50 o 6 6 0 677.13 717.14 38.71 o 7 6 0 51.93 50.37 26.41 o 8 6 0 9.28 6.36 25.67 o 1 7 0 1304.18 1313.48 63.96 o 2 7 0 759.14 710.95 53.97 o 3 7 0 850.40 823.60 52.50 o 4 7 0 91.51 57.23 25.93 o 5 7 0 430.63 439.49 33.79 o 6 7 0 14.93 -3.67 22.49 o 7 7 0 67.69 55.76 26.90 o 0 8 0 1715.61 1717.46 74.14 o 1 8 0 268.07 277.33 38.67 o 2 8 0 1125.37 1016.78 57.47 o 3 8 0 206.50 207.25 33.52 o 4 8 0 413.31 451.00 35.01 o 5 8 0 6.33 11.74 22.01 o 6 8 0 105.54 157.75 28.13 o 7 8 0 36.96 15.40 25.67 o 1 9 0 2157.70 2308.70 77.65 o 2 9 0 231.89 211.18 37.44 o 3 9 0 132.38 119.12 27.64 o 4 9 0 128.95 113.74 25.19 o 5 9 0 184.98 229.46 30.82 o 6 9 0 248.66 234.88 33.52 o 7 9 0 10.18 -11.00 27.63 o 0 10 0 2159.93 2093.68 73.16 o 1 10 0 478.46 502.30 44.08 o 2 10 0 879.29 765.57 45.86 o 3 10 0 0.03 -12.22 22.25 o 4 10 0 32.71 38.15 25.43 o 5 10 0 9.01 26.16 24.94 o 6 10 0 151.37 201.79 31.31 o 1 11 0 262.16 237.36 31.32 o 2 11 0 269.56 284.10 30.34 o 3 11 0 316.51 324.51 34.75 o 4 11 0 24.58 14.18 24.94 o 5 11 0 134.08 138.92 32.53 o 0 12 0 189.80 169.29 32.29 o 1 12 0 0.40 -6.85 28.85 o 2 12 0 78.00 109.32 28.61 o 3 12 0 0.46 16.87 27.63 o 4 12 0 355.77 333.57 40.63 o 5 12 0 3.62 -6.60 30.07 o 1 13 0 60.76 96.35 31.30 o 2 13 0 0.17 -18.58 29.83 o 3 13 0 130.54 157.02 31.06 o 4 13 0 0.06 -7.33 28.12 o 0 14 0 11.69 11.74 33.01 o 1 14 0 16.42 17.85 29.34 o 2 14 0 127.01 127.67 35.95 o -7 0 1 633.76 680.79 39.69 o -5 0 1 629.77 586.39 45.35 o -3 0 1 1530.34 1642.57 69.43 o -1 0 1 3086.42 3296.20 68.15 o 1 0 1 4307.36 4596.62 83.85 o 3 0 1 8289.96 7994.17 153.58 o 5 0 1 72.98 79.97 28.61 o 7 0 1 8.29 3.42 20.54 o -8 1 1 109.25 143.81 28.13 o -7 1 1 0.72 0.98 22.25 o -6 1 1 155.85 157.30 30.58 o -5 1 1 2.87 -6.36 22.49 o -4 1 1 1046.18 979.09 60.47 o -3 1 1 5.55 -0.98 24.94 o -2 1 1 3558.59 3535.94 92.58 o -1 1 1 261.08 319.76 30.94 o 0 1 1 10077.08 8373.94 138.80 o 1 1 1 1286.55 1269.01 50.14 o 2 1 1 4439.98 4349.52 105.11 o 3 1 1 87.78 121.83 29.85 o 4 1 1 474.18 403.65 42.89 o 5 1 1 63.96 69.21 25.92 o 6 1 1 36.67 25.92 22.99 o 7 1 1 14.10 18.58 20.29 o 8 1 1 89.56 114.45 26.17 o -8 2 1 15.96 9.29 24.94 o -7 2 1 55.51 56.00 23.23 o -6 2 1 11.08 9.29 23.96 o -5 2 1 346.71 355.76 36.73 o -4 2 1 201.42 201.91 35.49 o -3 2 1 3145.71 2919.65 93.77 o -2 2 1 165.78 166.50 32.32 o -1 2 1 4638.60 4195.15 93.39 o 0 2 1 219.76 197.17 21.43 o 1 2 1 1411.36 1343.59 56.46 o 2 2 1 1606.05 1625.34 65.92 o 3 2 1 2128.13 2015.43 79.52 o 4 2 1 606.81 492.16 46.35 o 5 2 1 350.51 307.77 37.46 o 6 2 1 110.43 105.66 24.46 o 7 2 1 146.52 169.51 27.64 o 8 2 1 0.70 -2.44 23.96 o -8 3 1 148.14 175.62 29.60 o -7 3 1 10.90 -7.09 22.98 o -6 3 1 68.31 57.47 24.46 o -5 3 1 0.77 20.05 25.67 o -4 3 1 2117.67 1963.82 76.31 o -3 3 1 364.74 407.48 41.90 o -2 3 1 889.16 846.52 53.42 o -1 3 1 1105.34 1011.78 55.11 o 0 3 1 841.08 754.85 39.48 o 1 3 1 1911.39 1751.47 69.95 o 2 3 1 1988.46 1963.26 76.41 o 3 3 1 983.85 984.27 55.82 o 4 3 1 967.60 856.65 54.28 o 5 3 1 252.22 316.69 36.71 o 6 3 1 424.89 356.99 34.77 o 7 3 1 49.52 73.85 23.48 o 8 3 1 63.04 111.51 30.08 o -8 4 1 45.68 66.02 26.65 o -7 4 1 321.76 281.19 34.51 o -6 4 1 0.05 -7.09 22.25 o -5 4 1 1038.56 939.16 54.00 o -4 4 1 191.38 201.88 34.26 o -3 4 1 5.47 30.07 25.67 o -2 4 1 11.34 21.03 26.90 o -1 4 1 4843.99 4542.00 111.57 o 0 4 1 1.80 9.73 24.22 o 1 4 1 233.08 165.33 37.23 o 2 4 1 87.51 123.05 29.85 o 3 4 1 341.51 270.17 36.01 o 4 4 1 1.13 4.89 23.96 o 5 4 1 1120.01 1009.85 54.02 o 6 4 1 100.46 116.66 24.95 o 7 4 1 341.55 307.39 33.77 o 8 4 1 233.69 176.88 33.76 o -8 5 1 83.56 78.01 28.37 o -7 5 1 0.37 21.76 21.52 o -6 5 1 1034.14 1012.64 46.12 o -5 5 1 327.63 430.58 37.94 o -4 5 1 240.08 194.33 31.82 o -3 5 1 0.12 4.89 24.69 o -2 5 1 370.19 327.34 39.20 o -1 5 1 297.92 399.30 42.87 o 0 5 1 2140.59 2170.87 59.15 o 1 5 1 2.49 15.40 28.12 o 2 5 1 42.69 40.11 27.39 o 3 5 1 9.96 18.34 27.63 o 4 5 1 651.35 595.73 45.84 o 5 5 1 149.69 136.50 28.62 o 6 5 1 1370.69 1316.93 52.06 o 7 5 1 12.29 31.30 28.12 o 8 5 1 51.39 68.71 27.63 o -8 6 1 5.40 -15.40 25.67 o -7 6 1 27.45 42.06 23.23 o -6 6 1 55.61 49.89 25.92 o -5 6 1 390.59 405.68 35.26 o -4 6 1 534.03 506.43 42.88 o -3 6 1 2738.40 2706.97 88.84 o -2 6 1 2.62 11.00 26.16 o -1 6 1 36.64 30.08 31.79 o 0 6 1 1423.26 1550.08 61.61 o 1 6 1 1607.41 1435.86 70.54 o 2 6 1 317.79 371.98 42.36 o 3 6 1 839.34 774.72 51.29 o 4 6 1 445.85 444.28 40.90 o 5 6 1 351.83 360.58 34.52 o 6 6 1 146.74 132.33 25.44 o 7 6 1 188.34 179.31 32.05 o 8 6 1 86.27 64.81 28.12 o -7 7 1 1.21 -2.93 23.96 o -6 7 1 391.27 391.65 33.29 o -5 7 1 50.50 41.82 22.99 o -4 7 1 964.03 1005.96 50.54 o -3 7 1 29.86 24.94 26.16 o -2 7 1 1628.43 1559.61 68.95 o -1 7 1 348.20 439.85 47.02 o 0 7 1 26.06 14.19 24.19 o 1 7 1 368.01 444.54 45.07 o 2 7 1 2686.37 2649.22 87.33 o 3 7 1 152.76 193.76 31.07 o 4 7 1 808.58 777.31 45.36 o 5 7 1 13.32 3.91 22.01 o 6 7 1 26.79 44.99 25.43 o 7 7 1 51.21 54.04 28.61 o -7 8 1 24.33 25.43 26.16 o -6 8 1 18.95 0.24 25.43 o -5 8 1 370.22 353.71 33.53 o -4 8 1 0.05 -13.20 23.96 o -3 8 1 767.75 736.08 46.34 o -2 8 1 74.69 30.57 30.33 o -1 8 1 1738.75 1816.14 73.15 o 0 8 1 221.65 287.34 30.78 o 1 8 1 1791.90 1869.44 74.89 o 2 8 1 218.25 271.38 34.75 o 3 8 1 137.89 176.62 30.09 o 4 8 1 437.33 381.98 34.77 o 5 8 1 587.55 619.94 38.21 o 6 8 1 62.47 37.17 24.21 o 7 8 1 5.27 -5.62 23.72 o -7 9 1 52.22 35.95 30.08 o -6 9 1 2.33 16.87 25.43 o -5 9 1 91.34 68.97 24.70 o -4 9 1 491.47 466.99 35.02 o -3 9 1 41.29 34.23 24.21 o -2 9 1 2023.24 1907.08 71.18 o -1 9 1 2.29 29.10 33.50 o 0 9 1 284.57 323.12 30.69 o 1 9 1 281.19 304.48 41.36 o 2 9 1 1461.13 1485.07 61.45 o 3 9 1 230.51 217.77 30.59 o 4 9 1 272.19 268.44 28.63 o 5 9 1 4.94 11.98 21.27 o 6 9 1 4.55 2.93 23.96 o -6 10 1 7.73 28.85 25.43 o -5 10 1 9.33 -8.31 24.45 o -4 10 1 41.18 41.57 22.25 o -3 10 1 576.92 590.57 37.48 o -2 10 1 376.12 298.66 36.72 o -1 10 1 655.67 614.59 44.60 o 0 10 1 0.85 -11.78 14.14 o 1 10 1 712.46 707.60 50.74 o 2 10 1 700.18 675.90 44.60 o 3 10 1 514.49 482.44 33.80 o 4 10 1 654.45 706.99 42.87 o 5 10 1 37.81 60.15 26.65 o 6 10 1 34.58 31.79 26.16 o -5 11 1 0.19 -0.24 25.18 o -4 11 1 3.40 11.74 24.94 o -3 11 1 4.44 -1.96 24.45 o -2 11 1 52.42 52.58 24.70 o -1 11 1 0.98 -0.49 24.45 o 0 11 1 2589.17 2573.05 49.76 o 1 11 1 0.13 -26.65 26.65 o 2 11 1 30.46 33.99 25.43 o 3 11 1 15.53 25.43 24.45 o 4 11 1 53.23 77.76 26.90 o 5 11 1 11.80 23.72 26.41 o -5 12 1 98.73 101.98 31.55 o -4 12 1 19.73 21.03 27.14 o -3 12 1 125.09 142.10 30.57 o -2 12 1 91.99 90.24 28.12 o -1 12 1 21.47 37.17 30.08 o 0 12 1 12.10 2.67 20.46 o 1 12 1 639.39 657.71 41.89 o 2 12 1 290.76 241.77 33.77 o 3 12 1 131.40 137.46 30.82 o 4 12 1 44.51 16.63 27.39 o 5 12 1 45.73 32.28 29.83 o -4 13 1 121.62 86.33 34.73 o -3 13 1 1.73 10.27 27.87 o -2 13 1 114.75 160.20 33.75 o -1 13 1 21.58 30.81 27.63 o 0 13 1 79.16 77.06 23.99 o 1 13 1 1.61 21.76 27.63 o 2 13 1 141.11 144.80 31.31 o 3 13 1 0.06 -5.13 28.61 o 4 13 1 119.12 126.93 34.24 o -2 14 1 29.80 30.81 30.56 o -1 14 1 139.75 132.81 38.40 o 0 14 1 10.45 8.77 21.81 o 1 14 1 35.45 42.06 31.30 o 2 14 1 20.10 1.22 31.05 o -8 0 2 288.63 274.06 35.97 o -6 0 2 44.57 48.91 22.50 o -4 0 2 226.51 199.99 29.13 o -2 0 2 20600.07 21718.83 240.35 o 2 0 2 123.22 126.79 31.33 o 4 0 2 62.09 84.62 27.88 o 6 0 2 1261.91 1239.35 54.51 o 8 0 2 1.44 -3.91 22.98 o -8 1 2 0.68 -17.11 24.94 o -7 1 2 221.12 286.01 30.58 o -6 1 2 18.97 38.88 23.96 o -5 1 2 1128.75 1231.23 63.38 o -4 1 2 388.46 433.63 40.91 o -3 1 2 1118.15 940.76 56.66 o -2 1 2 16883.61 16840.92 214.43 o -1 1 2 2987.10 3127.42 74.09 o 0 1 2 63.37 69.66 16.70 o 1 1 2 7289.87 6913.97 121.57 o 2 1 2 46584.27 46547.26 387.33 o 3 1 2 3644.13 3376.51 103.02 o 4 1 2 6667.85 6736.07 141.59 o 5 1 2 12.57 2.20 21.76 o 6 1 2 0.51 3.67 22.00 o 7 1 2 188.18 194.49 28.38 o 8 1 2 55.86 43.28 26.41 o -8 2 2 83.27 76.06 28.86 o -7 2 2 110.72 125.23 22.99 o -6 2 2 530.90 475.70 37.72 o -5 2 2 366.80 293.35 33.55 o -4 2 2 837.53 849.26 54.51 o -3 2 2 2.35 13.20 26.16 o -2 2 2 2238.81 2086.62 76.75 o -1 2 2 5811.30 5694.66 109.65 o 0 2 2 1607.46 1626.76 41.78 o 1 2 2 1887.82 1953.26 67.15 o 2 2 2 5573.31 5657.73 124.28 o 3 2 2 2688.58 2410.67 88.19 o 4 2 2 1525.86 1567.03 68.96 o 5 2 2 92.20 111.04 30.33 o 6 2 2 27.35 31.30 21.03 o 7 2 2 39.63 37.66 22.01 o 8 2 2 243.94 252.24 33.03 o -8 3 2 9.50 -2.69 23.23 o -7 3 2 506.64 495.38 38.44 o -6 3 2 4.41 -8.80 21.27 o -5 3 2 306.37 325.33 36.72 o -4 3 2 264.88 271.49 38.92 o -3 3 2 1041.81 1061.97 59.29 o -2 3 2 201.12 143.49 33.30 o -1 3 2 1668.80 1642.88 70.77 o 0 3 2 20.63 25.57 25.75 o 1 3 2 1038.36 937.50 56.26 o 2 3 2 172.50 138.07 32.07 o 3 3 2 1449.89 1289.07 67.29 o 4 3 2 196.66 202.38 35.97 o 5 3 2 1455.96 1399.45 63.68 o 6 3 2 0.42 0.98 20.54 o 7 3 2 47.04 56.24 23.96 o 8 3 2 48.89 44.26 26.90 o -8 4 2 58.51 87.05 27.39 o -7 4 2 0.01 -0.24 21.76 o -6 4 2 356.00 376.24 31.09 o -5 4 2 43.85 45.24 23.48 o -4 4 2 1028.96 967.52 55.27 o -3 4 2 348.82 317.22 38.21 o -2 4 2 650.87 601.55 47.63 o -1 4 2 1192.03 1235.75 62.91 o 0 4 2 404.97 374.95 32.41 o 1 4 2 88.62 72.42 28.62 o 2 4 2 1301.69 1178.14 62.11 o 3 4 2 0.71 -10.27 22.49 o 4 4 2 1349.54 1210.42 62.96 o 5 4 2 189.71 200.63 34.25 o 6 4 2 687.80 704.50 39.70 o 7 4 2 1.21 -2.44 24.21 o 8 4 2 14.07 9.05 23.96 o -8 5 2 1.61 1.22 24.21 o -7 5 2 12.31 23.96 20.78 o -6 5 2 33.97 39.86 20.54 o -5 5 2 461.03 473.41 38.21 o -4 5 2 6.30 11.49 26.90 o -3 5 2 3010.07 2747.10 90.79 o -2 5 2 75.96 41.34 30.58 o -1 5 2 624.32 499.76 49.09 o 0 5 2 17.07 -3.25 21.44 o 1 5 2 1913.80 1880.87 76.19 o 2 5 2 80.60 54.30 31.31 o 3 5 2 4.37 -11.98 22.49 o 4 5 2 36.04 18.10 23.96 o 5 5 2 1218.88 1261.89 56.23 o 6 5 2 4.49 -3.91 22.98 o 7 5 2 266.81 252.02 34.26 o 8 5 2 33.96 35.46 28.85 o -8 6 2 5.72 15.89 23.23 o -7 6 2 62.49 73.12 24.70 o -6 6 2 560.25 580.95 35.51 o -5 6 2 58.63 74.34 24.94 o -4 6 2 779.67 749.95 49.05 o -3 6 2 23.75 30.57 29.83 o -2 6 2 471.23 397.75 44.60 o -1 6 2 353.74 423.55 45.32 o 0 6 2 724.01 680.79 38.45 o 1 6 2 463.30 448.54 46.08 o 2 6 2 1209.76 1183.42 60.99 o 3 6 2 57.26 54.05 29.35 o 4 6 2 957.40 956.27 52.02 o 5 6 2 193.86 196.70 30.58 o 6 6 2 181.67 147.76 28.13 o 7 6 2 5.46 -9.78 23.72 o -7 7 2 136.71 118.14 27.64 o -6 7 2 2.10 2.69 22.00 o -5 7 2 452.85 437.57 34.04 o -4 7 2 108.73 151.89 29.35 o -3 7 2 1169.92 1203.70 57.48 o -2 7 2 81.18 83.40 29.84 o -1 7 2 2037.23 2075.45 80.22 o 0 7 2 32.11 40.80 25.80 o 1 7 2 186.71 126.03 34.26 o 2 7 2 782.47 764.20 52.75 o 3 7 2 861.66 854.24 53.48 o 4 7 2 4.25 -8.56 23.47 o 5 7 2 518.19 480.01 34.78 o 6 7 2 57.31 55.51 24.21 o 7 7 2 4.59 27.63 22.01 o -7 8 2 1.71 -5.38 25.18 o -6 8 2 71.44 75.81 25.68 o -5 8 2 14.08 11.49 21.76 o -4 8 2 946.31 868.80 45.13 o -3 8 2 26.77 24.45 28.61 o -2 8 2 1155.41 1261.77 60.42 o -1 8 2 411.21 462.65 46.53 o 0 8 2 903.48 904.43 54.86 o 1 8 2 46.67 83.39 32.52 o 2 8 2 959.34 979.72 55.71 o 3 8 2 378.14 388.06 37.95 o 4 8 2 215.22 204.30 28.38 o 5 8 2 56.86 69.45 23.48 o 6 8 2 145.94 171.46 29.84 o 7 8 2 36.01 48.17 29.34 o -7 9 2 33.89 56.24 26.16 o -6 9 2 9.48 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