#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/47/2214708.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_2214708_Fobs loop_ _publ_author_name 'Sui, Yan' 'Zhang, Jin-Hai' 'Hu, Rong-Hua' 'Yin, Li-Yang' _publ_section_title ; {\m-6,6'-Diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}trinitratocerium(III)zinc(II) ; _journal_coeditor_code HG2253 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2089 _journal_page_last m2090 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.6418 _cell_length_b 13.9040 _cell_length_c 21.1575 _exptl_crystal_F_000 1476.00 _reflns_d_resolution_high 0.7484 _[local]_cod_data_source_file hg2253Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0723b in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 362.77 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 18975.19 19866.65 343.41 o 4 0 0 23379.30 23799.76 414.05 o 6 0 0 18797.89 18234.88 324.45 o 8 0 0 829.84 848.07 45.39 o 10 0 0 2889.94 3181.93 107.06 o 1 1 0 33810.01 34681.45 521.08 o 2 1 0 3202.01 3582.50 51.52 o 3 1 0 21548.60 20423.01 251.13 o 4 1 0 132.75 138.99 19.01 o 5 1 0 3593.30 3802.43 54.05 o 6 1 0 606.68 624.66 39.64 o 7 1 0 7076.62 7092.48 121.24 o 8 1 0 381.89 383.23 23.70 o 9 1 0 6261.47 6499.69 119.33 o 10 1 0 36.75 33.26 26.59 o 11 1 0 503.95 543.51 54.35 o 0 2 0 103554.49 100385.59 3026.45 o 1 2 0 2215.00 2215.38 57.47 o 2 2 0 15749.65 16643.28 223.35 o 3 2 0 820.03 896.19 31.82 o 4 2 0 22933.88 23138.68 285.16 o 5 2 0 6246.15 6670.17 88.71 o 6 2 0 30204.97 30383.01 412.30 o 7 2 0 410.63 425.30 21.99 o 8 2 0 3787.12 3782.31 75.89 o 9 2 0 50.92 66.71 23.47 o 10 2 0 2437.09 2419.26 93.85 o 11 2 0 40.00 39.37 40.58 o 1 3 0 36235.31 36796.66 634.44 o 2 3 0 383.94 505.04 20.09 o 3 3 0 51838.15 52196.75 634.24 o 4 3 0 2929.66 2861.84 55.21 o 5 3 0 5665.56 5696.36 77.44 o 6 3 0 985.42 969.50 28.93 o 7 3 0 6274.61 6241.13 109.39 o 8 3 0 98.55 83.69 21.98 o 9 3 0 3896.12 3895.61 120.78 o 10 3 0 362.86 386.68 44.47 o 11 3 0 704.72 725.93 110.01 o 0 4 0 108471.02 104890.00 3158.83 o 1 4 0 19504.51 19858.62 577.11 o 2 4 0 35458.58 35597.49 531.80 o 3 4 0 117.56 173.49 17.80 o 4 4 0 23233.86 24128.63 298.07 o 5 4 0 1139.84 1064.56 40.98 o 6 4 0 15898.69 16189.63 226.24 o 7 4 0 430.52 452.09 20.07 o 8 4 0 2555.65 2600.08 113.77 o 9 4 0 290.69 345.10 45.26 o 10 4 0 2361.47 2369.47 93.67 o 11 4 0 11.99 13.28 41.34 o 1 5 0 55410.68 56156.96 962.45 o 2 5 0 4634.69 4582.69 74.42 o 3 5 0 19752.24 19423.43 263.89 o 4 5 0 4799.80 4721.93 71.17 o 5 5 0 21900.31 22439.59 306.72 o 6 5 0 675.17 602.38 28.10 o 7 5 0 3453.97 3551.48 82.87 o 8 5 0 9.70 2.77 24.76 o 9 5 0 2783.61 2696.80 141.92 o 10 5 0 43.95 26.76 36.94 o 11 5 0 839.21 790.37 92.50 o 0 6 0 25232.12 26567.30 804.25 o 1 6 0 1043.80 919.09 29.94 o 2 6 0 49765.85 50341.27 865.11 o 3 6 0 1015.91 1085.85 23.83 o 4 6 0 11029.61 11190.89 157.37 o 5 6 0 1079.64 1053.34 34.91 o 6 6 0 2027.34 2062.37 54.86 o 7 6 0 568.96 549.58 30.35 o 8 6 0 5130.08 5202.07 161.87 o 9 6 0 6.71 4.80 31.96 o 10 6 0 1350.72 1428.75 76.76 o 1 7 0 21848.10 20848.00 444.92 o 2 7 0 4493.84 4326.58 85.63 o 3 7 0 7167.85 7367.31 118.53 o 4 7 0 286.09 269.03 15.38 o 5 7 0 13238.43 12860.25 238.60 o 6 7 0 409.59 486.00 58.00 o 7 7 0 8538.49 8214.31 164.61 o 8 7 0 502.72 570.84 43.85 o 9 7 0 1305.94 1247.30 115.16 o 10 7 0 262.82 289.22 47.00 o 0 8 0 6958.88 7335.80 236.90 o 1 8 0 62.90 77.46 14.03 o 2 8 0 34641.79 34292.75 727.16 o 3 8 0 268.45 273.64 14.44 o 4 8 0 13419.34 13297.48 210.69 o 5 8 0 627.62 592.24 33.17 o 6 8 0 5180.99 5054.92 116.02 o 7 8 0 49.96 49.90 21.78 o 8 8 0 5124.55 5265.54 153.14 o 9 8 0 6.17 -6.75 34.83 o 10 8 0 378.62 370.10 71.57 o 1 9 0 32329.84 33148.41 704.47 o 2 9 0 252.82 282.18 21.47 o 3 9 0 1382.33 1351.83 47.73 o 4 9 0 8.54 13.02 12.49 o 5 9 0 20828.91 20146.72 365.86 o 6 9 0 852.43 856.12 37.47 o 7 9 0 2822.41 2841.23 74.22 o 8 9 0 4.33 2.55 29.50 o 9 9 0 892.82 925.88 86.37 o 0 10 0 2755.67 2672.17 77.70 o 1 10 0 372.55 370.79 34.31 o 2 10 0 15860.81 15951.97 348.91 o 3 10 0 803.26 899.76 79.03 o 4 10 0 7745.24 7311.82 145.35 o 5 10 0 586.68 591.69 48.77 o 6 10 0 1813.04 1658.52 53.56 o 7 10 0 58.45 96.81 30.81 o 8 10 0 4845.34 4875.82 140.30 o 9 10 0 2.43 -6.01 57.46 o 1 11 0 14224.16 14459.50 319.44 o 2 11 0 763.72 692.21 53.30 o 3 11 0 6284.40 6242.84 159.27 o 4 11 0 689.07 597.12 38.33 o 5 11 0 7311.67 7383.57 186.28 o 6 11 0 84.91 73.88 28.55 o 7 11 0 2690.76 2496.34 90.63 o 8 11 0 8.11 17.43 36.74 o 9 11 0 827.40 885.53 92.26 o 0 12 0 5333.73 5234.31 180.94 o 1 12 0 639.92 620.40 35.79 o 2 12 0 17838.95 17884.60 396.30 o 3 12 0 238.53 173.78 40.12 o 4 12 0 3473.10 3485.62 104.19 o 5 12 0 227.26 180.67 31.79 o 6 12 0 1727.51 1646.78 70.44 o 7 12 0 466.96 492.12 48.56 o 8 12 0 2515.90 2477.22 97.16 o 2 13 0 440.30 447.22 73.94 o 3 13 0 4246.73 4471.62 126.64 o 4 13 0 1963.47 1926.98 74.22 o 5 13 0 4515.45 4689.52 135.65 o 6 13 0 486.76 492.48 47.41 o 7 13 0 2899.67 3105.41 109.63 o 8 13 0 5.62 -0.41 43.41 o 3 14 0 3.12 12.21 28.37 o 4 14 0 4889.93 4930.81 140.85 o 5 14 0 267.21 359.56 44.44 o 6 14 0 3477.79 3488.34 116.09 o 7 14 0 303.46 369.26 74.46 o 3 15 0 4306.56 4662.57 198.52 o 4 15 0 137.34 100.05 58.85 o 5 15 0 2165.43 2150.86 126.83 o 6 15 0 43.52 44.17 55.96 o 2 16 0 2658.08 2845.39 148.45 o 3 16 0 13.65 -5.32 55.61 o 4 16 0 1829.93 1985.11 86.91 o 5 16 0 21.25 13.68 41.36 o 2 17 0 19.18 29.37 56.77 o 3 17 0 2711.88 2881.00 157.70 o 4 17 0 128.79 146.72 67.06 o 1 18 0 46.19 10.52 68.56 o 1 0 1 22091.51 22189.35 330.81 o 2 0 1 1091.54 1235.09 25.42 o 3 0 1 5169.69 5114.23 66.42 o 4 0 1 6874.19 7260.80 93.91 o 5 0 1 98.23 91.04 8.29 o 6 0 1 1130.59 1192.11 27.55 o 7 0 1 405.77 373.07 20.24 o 8 0 1 294.12 286.05 21.62 o 9 0 1 1141.93 1251.93 41.61 o 10 0 1 187.30 174.80 30.13 o 11 0 1 137.52 128.94 45.00 o -11 1 1 349.47 385.96 53.71 o -10 1 1 32.96 11.44 31.55 o -9 1 1 1997.95 2020.77 53.44 o -8 1 1 1739.52 1689.02 44.30 o -7 1 1 430.67 486.77 22.85 o -6 1 1 1601.26 1659.30 31.27 o -5 1 1 4903.15 5045.49 67.59 o -4 1 1 14.11 40.55 6.10 o -3 1 1 5008.47 5031.50 63.99 o -2 1 1 19425.32 20089.59 244.06 o -1 1 1 1069.44 1059.30 28.15 o 0 1 1 1013.86 1084.28 21.20 o 1 1 1 1057.08 1046.15 18.42 o 2 1 1 19154.14 19799.66 297.75 o 3 1 1 4808.43 4742.25 63.47 o 4 1 1 77.87 101.99 17.36 o 5 1 1 4622.18 4781.12 67.16 o 6 1 1 1950.38 1976.29 36.35 o 7 1 1 387.02 395.98 21.13 o 8 1 1 1549.36 1535.93 42.64 o 9 1 1 2146.41 2172.69 54.96 o 10 1 1 37.48 19.26 26.87 o 11 1 1 373.40 395.23 51.15 o -11 2 1 242.38 275.34 48.54 o -10 2 1 181.48 209.15 41.85 o -9 2 1 998.36 1057.84 45.09 o -8 2 1 3749.15 3862.47 76.95 o -7 2 1 451.32 439.92 22.28 o -6 2 1 1711.04 1784.01 35.23 o -5 2 1 1883.92 1932.85 32.49 o -4 2 1 3313.08 3517.58 49.15 o -3 2 1 7040.81 7226.00 90.50 o -2 2 1 1469.30 1670.70 36.13 o -1 2 1 3187.77 3699.25 69.16 o 0 2 1 13.21 -3.62 3.62 o 1 2 1 3462.49 3902.64 53.49 o 2 2 1 1715.74 1858.81 25.44 o 3 2 1 6675.77 6875.70 89.85 o 4 2 1 3254.28 3485.91 48.79 o 5 2 1 2086.46 2062.56 38.31 o 6 2 1 1674.66 1730.23 35.29 o 7 2 1 460.81 469.01 22.29 o 8 2 1 3832.02 3866.42 93.92 o 9 2 1 931.30 961.64 44.55 o 10 2 1 213.99 247.16 32.98 o 11 2 1 253.97 260.94 61.57 o -11 3 1 392.11 420.88 60.58 o -10 3 1 27.82 22.07 34.53 o -9 3 1 873.17 948.27 56.04 o -8 3 1 701.86 745.52 36.30 o -7 3 1 438.41 463.63 22.56 o -6 3 1 936.00 952.41 25.15 o -5 3 1 2010.06 1931.96 32.92 o -4 3 1 391.87 421.74 12.57 o -3 3 1 10522.05 10567.70 148.33 o -2 3 1 8010.88 8207.65 129.19 o -1 3 1 3090.47 3171.39 59.76 o 0 3 1 12.35 4.29 4.41 o 1 3 1 3190.02 3238.41 73.08 o 2 3 1 8248.82 8466.22 104.84 o 3 3 1 10796.80 10885.98 134.80 o 4 3 1 460.05 456.13 12.36 o 5 3 1 2135.68 2050.45 32.67 o 6 3 1 981.83 988.55 25.48 o 7 3 1 430.21 448.26 19.71 o 8 3 1 685.23 693.60 35.30 o 9 3 1 870.16 876.84 43.13 o 10 3 1 33.18 20.18 36.12 o 11 3 1 352.71 375.38 53.26 o -11 4 1 214.90 211.76 48.22 o -10 4 1 459.48 505.19 50.54 o -9 4 1 491.85 488.07 45.02 o -8 4 1 1610.27 1560.68 65.85 o -7 4 1 293.67 311.24 23.35 o -6 4 1 1940.75 1931.36 42.18 o -5 4 1 536.65 579.92 17.64 o -4 4 1 2701.82 2762.65 44.19 o -3 4 1 2901.63 3136.48 55.90 o -2 4 1 3364.47 3391.49 60.33 o -1 4 1 537.69 611.89 17.29 o 0 4 1 51.62 36.23 7.48 o 1 4 1 617.45 701.97 30.87 o 2 4 1 3964.59 3858.35 49.11 o 3 4 1 3134.36 3399.32 45.82 o 4 4 1 2526.28 2603.63 39.39 o 5 4 1 442.16 439.42 16.39 o 6 4 1 1932.82 1837.97 37.54 o 7 4 1 327.38 335.08 21.26 o 8 4 1 1554.77 1638.41 52.83 o 9 4 1 514.50 522.01 69.60 o 10 4 1 404.36 378.47 44.55 o 11 4 1 222.67 189.43 47.53 o -11 5 1 387.94 434.03 79.78 o -10 5 1 120.59 164.59 41.71 o -9 5 1 452.03 388.99 97.00 o -8 5 1 723.92 690.80 45.21 o -7 5 1 2059.40 2110.36 58.74 o -6 5 1 611.16 631.84 23.90 o -5 5 1 4945.62 4993.25 76.73 o -4 5 1 4401.64 4490.33 67.13 o -3 5 1 14083.02 14229.31 217.90 o -2 5 1 4879.85 4903.50 105.40 o -1 5 1 1579.16 1641.73 37.27 o 0 5 1 2429.59 2477.22 60.61 o 1 5 1 1880.84 1937.52 88.04 o 2 5 1 4806.07 4879.35 70.41 o 3 5 1 13818.37 14129.92 194.13 o 4 5 1 4126.94 4287.18 78.38 o 5 5 1 4882.77 4985.69 76.89 o 6 5 1 523.62 547.89 28.60 o 7 5 1 2125.11 2200.40 51.10 o 8 5 1 687.28 617.16 44.53 o 9 5 1 616.79 568.45 46.26 o 10 5 1 170.08 166.38 40.02 o 11 5 1 378.34 372.52 77.58 o -10 6 1 543.26 490.88 50.93 o -9 6 1 43.54 49.46 32.04 o -8 6 1 1392.81 1444.97 68.45 o -7 6 1 1996.60 1919.57 56.31 o -6 6 1 1943.20 2079.16 55.79 o -5 6 1 698.84 740.44 21.58 o -4 6 1 2770.12 2842.64 46.19 o -3 6 1 818.32 815.64 21.72 o -2 6 1 327.66 294.11 16.52 o -1 6 1 1397.84 1390.80 34.27 o 0 6 1 7877.18 7730.75 139.80 o 1 6 1 1692.86 1657.03 40.90 o 2 6 1 305.61 268.10 16.07 o 3 6 1 873.64 859.40 19.15 o 4 6 1 2600.26 2610.40 44.66 o 5 6 1 708.31 739.77 29.38 o 6 6 1 2186.53 2198.91 56.29 o 7 6 1 2059.70 2038.65 57.39 o 8 6 1 1342.54 1432.84 63.70 o 9 6 1 29.15 42.55 32.33 o 10 6 1 577.26 556.77 51.61 o -10 7 1 831.64 944.39 62.65 o -9 7 1 410.54 527.94 48.48 o -8 7 1 229.59 216.04 34.48 o -7 7 1 1602.73 1691.61 52.51 o -6 7 1 685.47 688.67 31.27 o -5 7 1 1697.33 1649.19 39.18 o -4 7 1 3215.31 3053.84 51.95 o -3 7 1 1251.58 1127.64 27.87 o -2 7 1 504.62 412.83 30.02 o -1 7 1 212.90 267.28 32.04 o 0 7 1 421.26 520.87 15.61 o 1 7 1 349.05 388.24 18.94 o 2 7 1 533.78 405.15 20.85 o 3 7 1 1359.46 1272.01 27.99 o 4 7 1 3430.50 3236.76 58.91 o 5 7 1 1773.90 1764.91 47.33 o 6 7 1 600.32 621.40 30.05 o 7 7 1 1594.80 1586.67 51.28 o 8 7 1 179.09 172.81 49.60 o 9 7 1 387.71 368.67 41.68 o 10 7 1 801.39 927.73 95.85 o -10 8 1 714.19 742.80 61.85 o -9 8 1 80.38 79.20 37.33 o -8 8 1 140.21 123.73 32.90 o -7 8 1 726.60 768.27 36.97 o -6 8 1 259.45 305.50 24.56 o -5 8 1 322.41 355.24 30.54 o -4 8 1 938.96 943.62 24.16 o -3 8 1 414.45 425.72 17.20 o -2 8 1 1016.73 996.52 29.68 o -1 8 1 3547.57 3503.47 85.98 o 0 8 1 3259.71 3154.01 64.55 o 1 8 1 3525.52 3425.51 69.02 o 2 8 1 1074.18 1056.95 60.41 o 3 8 1 446.47 445.47 17.38 o 4 8 1 894.27 849.54 31.82 o 5 8 1 315.04 343.78 23.11 o 6 8 1 277.39 282.62 29.36 o 7 8 1 810.47 885.34 38.74 o 8 8 1 176.03 237.98 28.72 o 9 8 1 87.56 63.71 55.03 o 10 8 1 711.55 685.04 89.03 o -9 9 1 119.44 80.82 57.35 o -8 9 1 170.68 137.76 34.30 o -7 9 1 580.18 608.61 34.70 o -6 9 1 105.59 109.90 21.92 o -5 9 1 662.82 676.53 31.30 o -4 9 1 3184.49 3115.75 61.44 o -3 9 1 73.76 64.73 11.96 o -2 9 1 1635.33 1648.06 52.69 o -1 9 1 953.48 1053.15 37.73 o 0 9 1 744.65 816.03 22.87 o 1 9 1 850.38 951.73 29.16 o 2 9 1 1879.07 1874.22 53.88 o 3 9 1 70.30 69.74 14.43 o 4 9 1 3170.47 3094.37 71.36 o 5 9 1 659.65 678.29 31.39 o 6 9 1 117.47 103.31 20.42 o 7 9 1 562.76 590.87 42.43 o 8 9 1 154.96 139.21 34.30 o 9 9 1 140.58 125.45 54.92 o -9 10 1 6.22 -4.05 51.91 o -8 10 1 349.24 262.34 57.12 o -7 10 1 765.74 804.21 39.98 o -6 10 1 1322.87 1208.94 46.07 o -5 10 1 110.46 126.32 20.92 o -4 10 1 1712.96 1704.22 42.72 o -3 10 1 1588.72 1573.66 54.49 o -2 10 1 40.61 6.39 15.88 o -1 10 1 2614.88 2649.25 73.20 o 0 10 1 160.64 150.00 13.35 o 1 10 1 2687.70 2631.32 58.35 o 2 10 1 64.41 52.95 24.63 o 3 10 1 1623.42 1565.12 44.41 o 4 10 1 1876.10 1781.47 49.71 o 5 10 1 111.96 112.80 24.37 o 6 10 1 1202.90 1077.48 52.92 o 7 10 1 800.68 820.67 50.24 o 8 10 1 384.19 388.76 42.68 o 9 10 1 5.13 -23.01 51.22 o -9 11 1 413.86 378.07 77.58 o -8 11 1 234.49 270.03 43.84 o -7 11 1 856.00 928.26 59.20 o -6 11 1 291.90 230.30 40.93 o -5 11 1 505.92 575.50 32.12 o -4 11 1 854.86 908.23 36.94 o -3 11 1 356.67 363.29 40.00 o -2 11 1 59.52 64.86 30.06 o -1 11 1 1546.77 1604.49 44.41 o 0 11 1 3.26 6.47 11.64 o 1 11 1 1461.12 1501.66 74.81 o 2 11 1 65.69 72.26 20.48 o 3 11 1 450.18 467.34 33.82 o 4 11 1 917.47 930.16 47.62 o 5 11 1 523.58 497.96 39.45 o 6 11 1 317.22 281.12 35.89 o 7 11 1 854.37 826.45 78.04 o 8 11 1 210.65 153.60 37.66 o 9 11 1 441.01 349.75 71.34 o -8 12 1 438.00 434.78 51.21 o -7 12 1 616.95 629.36 50.32 o -6 12 1 693.32 683.39 49.45 o -5 12 1 54.12 76.97 32.84 o -4 12 1 289.78 285.38 33.01 o -3 12 1 1293.78 1220.32 51.93 o -2 12 1 60.83 71.22 33.76 o -1 12 1 779.28 758.83 39.77 o 0 12 1 897.77 947.27 59.20 o 1 12 1 830.49 793.93 40.13 o 2 12 1 27.41 24.26 21.91 o 3 12 1 1166.66 1152.47 54.55 o 4 12 1 237.42 272.60 30.98 o 5 12 1 73.82 74.91 28.56 o 6 12 1 696.99 659.15 46.05 o 7 12 1 610.65 563.48 49.99 o 8 12 1 442.34 451.54 50.17 o -8 13 1 94.56 95.52 45.39 o -7 13 1 339.98 383.45 47.05 o 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