#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/73/2227342.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227342_Fobs loop_ _publ_author_name 'Wu, Bin' 'Zhao, Chengxin' _publ_section_title ; Tetraaquabis(\m~2~-4,4'-bipyridine)dodecakis(\m~2~-2-methylprop-2-enoato)octakis(2-methylprop-2-enoato)tetraytterbium(III)tetrazinc(II) ; _journal_coeditor_code CV2750 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1204 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 64.065 _cell_angle_beta 89.547 _cell_angle_gamma 85.536 _cell_length_a 13.3980 _cell_length_b 14.8800 _cell_length_c 16.4079 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8209 _[local]_cod_data_source_file cv2750Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'YbZn in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 534.75 _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 96276.68 90083.67 74.61 o 4 0 0 31741.24 35884.03 2907.90 o 5 0 0 8157.39 8081.71 382.42 o 6 0 0 24708.14 24512.66 297.80 o 7 0 0 3224.47 3300.45 59.33 o 8 0 0 27201.20 27158.98 263.38 o 9 0 0 3937.30 3973.29 32.16 o 10 0 0 14572.86 14716.98 65.09 o 11 0 0 42.45 61.05 32.32 o 12 0 0 6246.71 5830.15 67.72 o 13 0 0 205.25 229.31 32.63 o 14 0 0 4576.21 3372.52 337.37 o 15 0 0 8.65 -279.40 139.70 o 16 0 0 2830.47 2538.12 163.98 o -16 1 0 1333.76 1230.25 158.98 o -15 1 0 46.76 108.63 60.46 o -14 1 0 4287.89 3721.27 381.67 o -13 1 0 262.72 262.58 37.52 o -12 1 0 7464.29 6860.28 85.62 o -11 1 0 3.96 7.97 72.05 o -10 1 0 2785.32 2721.45 108.03 o -9 1 0 633.97 624.21 33.94 o -8 1 0 5177.55 4469.62 43.81 o -7 1 0 1791.00 1741.68 204.67 o -6 1 0 9965.51 9889.00 344.62 o -5 1 0 4841.20 4568.51 38.81 o -4 1 0 420.48 473.41 24.41 o -3 1 0 14107.61 14036.19 194.03 o -2 1 0 2160.31 2207.40 38.05 o -1 1 0 2675.97 841.16 403.07 o 2 1 0 36615.32 35997.91 398.32 o 3 1 0 24838.96 26294.35 330.95 o 4 1 0 4690.65 4384.78 62.48 o 5 1 0 15675.53 15315.83 376.07 o 6 1 0 19510.04 18662.85 83.62 o 7 1 0 22178.91 23218.87 168.77 o 8 1 0 4266.37 4606.10 226.07 o 9 1 0 7241.99 7029.60 206.38 o 10 1 0 6770.59 6706.48 180.67 o 11 1 0 1592.22 1526.42 63.97 o 12 1 0 614.14 566.89 69.00 o 13 1 0 858.56 800.69 75.28 o 14 1 0 1.00 57.79 111.41 o 15 1 0 1198.44 1397.24 273.39 o 16 1 0 24.40 152.47 151.97 o -15 2 0 285.18 315.15 81.01 o -14 2 0 2185.08 1921.11 52.28 o -13 2 0 100.28 194.33 48.69 o -12 2 0 1555.93 1589.35 48.49 o -11 2 0 696.31 763.39 45.72 o -10 2 0 60.25 61.35 39.85 o -9 2 0 1300.66 1445.81 65.84 o -8 2 0 2844.25 2959.79 42.81 o -7 2 0 7511.32 7276.39 240.22 o -6 2 0 9611.94 9885.44 142.20 o -5 2 0 7007.64 7229.88 54.74 o -4 2 0 16607.77 16079.85 485.57 o -3 2 0 947.63 1056.76 48.82 o -2 2 0 6325.95 6026.00 64.69 o -1 2 0 34.02 68.85 24.78 o 0 2 0 41263.72 42495.71 485.82 o 1 2 0 13087.71 13253.69 401.72 o 2 2 0 117812.67 117801.61 1598.85 o 3 2 0 6180.72 5949.23 41.70 o 4 2 0 9933.82 9049.53 53.20 o 5 2 0 12493.39 12477.55 115.79 o 6 2 0 8264.20 8648.33 115.19 o 7 2 0 4038.76 3571.15 101.14 o 8 2 0 10783.29 11030.04 73.42 o 9 2 0 11871.54 12406.28 240.34 o 10 2 0 3007.24 3036.68 50.01 o 11 2 0 13986.65 13528.82 248.84 o 12 2 0 1309.67 1035.48 35.05 o 13 2 0 2960.59 2826.53 124.93 o 14 2 0 40.37 25.79 123.18 o 15 2 0 799.58 835.94 139.95 o 16 2 0 234.35 335.23 151.22 o -15 3 0 224.88 263.10 121.55 o -14 3 0 6958.26 6504.08 343.36 o -13 3 0 85.19 6.82 77.36 o -12 3 0 15854.77 15537.59 561.68 o -11 3 0 181.42 144.07 97.64 o -10 3 0 15657.98 17853.59 1527.93 o -9 3 0 1690.99 1681.18 51.84 o -8 3 0 9061.68 8352.41 76.11 o -7 3 0 141.68 186.76 46.52 o -6 3 0 33642.30 34737.82 102.96 o -5 3 0 5598.41 5644.62 51.36 o -4 3 0 82145.04 84608.98 1981.32 o -3 3 0 7015.96 6859.17 49.86 o -2 3 0 102313.20 99329.91 340.23 o -1 3 0 3670.29 3444.06 88.50 o 0 3 0 3603.25 3325.72 46.44 o 1 3 0 19590.77 19244.57 92.56 o 2 3 0 26601.93 28909.00 452.41 o 3 3 0 232.53 242.11 18.82 o 4 3 0 25263.69 25323.22 127.19 o 5 3 0 1463.20 1686.82 44.00 o 6 3 0 37327.25 38574.20 554.41 o 7 3 0 4544.39 4662.07 347.82 o 8 3 0 11216.88 10866.49 93.38 o 9 3 0 7017.86 6936.14 94.38 o 10 3 0 9535.67 9804.48 108.91 o 11 3 0 11.04 -1.75 96.89 o 12 3 0 2622.53 2555.64 113.16 o 13 3 0 0.47 -50.57 120.17 o 14 3 0 757.72 801.39 127.68 o 15 3 0 54.61 93.38 134.69 o 16 3 0 194.70 205.04 152.97 o -15 4 0 2.13 89.63 83.87 o -14 4 0 760.36 717.35 66.51 o -13 4 0 388.82 341.49 109.41 o -12 4 0 623.10 608.72 59.46 o -11 4 0 1157.22 1373.78 109.78 o -10 4 0 7560.39 7349.14 114.91 o -9 4 0 636.80 737.84 56.79 o -8 4 0 16585.44 16260.13 145.33 o -7 4 0 6141.79 6389.80 64.33 o -6 4 0 14268.20 14305.39 99.39 o -5 4 0 19180.10 19704.59 106.40 o -4 4 0 10012.11 8981.80 84.37 o -3 4 0 24740.16 24269.98 95.64 o -2 4 0 9352.31 9050.74 56.63 o -1 4 0 2025.07 1903.46 66.34 o 0 4 0 981.86 872.65 42.35 o 1 4 0 17753.99 17798.09 110.71 o 2 4 0 511.10 656.18 25.48 o 3 4 0 18420.94 18735.34 323.60 o 4 4 0 133.36 178.13 25.11 o 5 4 0 18287.77 18923.17 281.30 o 6 4 0 161.98 153.07 21.04 o 7 4 0 4655.10 4650.26 166.02 o 8 4 0 6206.88 6168.29 37.30 o 9 4 0 10369.67 9439.64 527.38 o 10 4 0 1236.86 1163.66 90.63 o 11 4 0 8115.22 8423.26 121.17 o 12 4 0 39.17 72.10 110.16 o 13 4 0 12546.72 12831.54 157.72 o 14 4 0 226.71 107.15 131.94 o 15 4 0 4767.77 4962.07 311.94 o 16 4 0 886.92 578.83 161.98 o -14 5 0 47.99 -39.81 121.17 o -13 5 0 91.77 184.42 67.99 o -12 5 0 1599.61 1729.66 119.80 o -11 5 0 2363.13 2380.68 75.95 o -10 5 0 5585.11 5866.11 124.68 o -9 5 0 3022.73 3156.36 101.77 o -8 5 0 4888.40 4889.97 97.89 o -7 5 0 3773.77 3757.31 68.33 o -6 5 0 511.44 562.61 60.59 o -5 5 0 11887.49 11123.78 94.26 o -4 5 0 52.18 18.11 55.76 o -3 5 0 46194.85 44121.00 1897.08 o -2 5 0 6773.40 6690.23 105.65 o -1 5 0 46432.02 46427.02 97.81 o 0 5 0 22.34 201.27 73.23 o 1 5 0 50817.64 51690.32 525.10 o 2 5 0 830.98 853.60 39.33 o 3 5 0 29748.64 31731.03 292.92 o 4 5 0 2968.66 3229.11 48.98 o 5 5 0 30235.86 31291.04 323.48 o 6 5 0 11612.04 11908.14 132.55 o 7 5 0 25969.21 26725.75 439.78 o 8 5 0 3594.38 3683.32 79.06 o 9 5 0 3473.40 3349.95 17.81 o 10 5 0 1104.94 1093.56 97.39 o 11 5 0 2064.15 2099.24 107.90 o 12 5 0 12.59 56.83 113.91 o 13 5 0 4830.38 5117.80 139.95 o 14 5 0 52.39 62.84 133.94 o 15 5 0 4585.91 4898.48 164.48 o -14 6 0 1953.97 1803.62 84.57 o -13 6 0 62.87 88.63 131.44 o -12 6 0 2733.08 2725.64 138.45 o -11 6 0 10.74 121.34 141.95 o -10 6 0 3857.56 3863.13 82.47 o -9 6 0 885.68 777.36 117.92 o -8 6 0 19589.29 19411.91 107.98 o -7 6 0 723.82 880.34 127.93 o -6 6 0 21533.40 21716.71 247.10 o -5 6 0 5.75 -70.55 83.61 o -4 6 0 14592.42 14680.12 202.66 o -3 6 0 491.64 450.19 63.22 o -2 6 0 14144.00 14478.30 77.36 o -1 6 0 7.38 102.27 70.92 o 0 6 0 18800.55 18969.54 281.53 o 1 6 0 224.12 237.84 43.96 o 2 6 0 14811.56 14184.31 733.47 o 3 6 0 1006.21 979.32 26.86 o 4 6 0 566.79 561.16 34.36 o 5 6 0 454.25 593.11 38.83 o 6 6 0 6020.96 6036.44 64.95 o 7 6 0 63.82 23.47 61.41 o 8 6 0 493.25 570.45 24.65 o 9 6 0 208.42 480.39 53.83 o 10 6 0 1208.10 1134.37 97.66 o 11 6 0 1546.39 1758.51 111.91 o 12 6 0 57.17 100.64 116.17 o 13 6 0 2035.63 2250.71 132.69 o 14 6 0 298.82 25.04 138.95 o 15 6 0 1073.56 1298.85 154.47 o -14 7 0 798.04 706.26 150.71 o -13 7 0 811.37 921.11 119.17 o -12 7 0 1661.67 1873.64 223.19 o -11 7 0 2432.39 2641.77 144.21 o -10 7 0 940.42 877.34 85.23 o -9 7 0 3614.08 3707.07 93.63 o -8 7 0 65.88 167.74 123.43 o -7 7 0 8575.14 8440.21 95.65 o -6 7 0 4.92 -64.36 78.25 o -5 7 0 11686.13 11802.52 143.70 o -4 7 0 748.35 743.13 81.24 o -3 7 0 14189.26 14049.32 169.87 o -2 7 0 848.67 914.47 81.24 o -1 7 0 40786.19 40381.47 112.13 o 0 7 0 26.38 138.37 57.66 o 1 7 0 79285.26 79281.91 569.76 o 2 7 0 5876.67 5889.61 90.71 o 3 7 0 37246.95 38816.98 900.28 o 4 7 0 10479.42 11120.90 75.31 o 5 7 0 11513.17 11164.12 480.53 o 6 7 0 1017.56 1053.66 230.28 o 7 7 0 29493.74 30487.77 351.31 o 8 7 0 701.58 728.52 31.67 o 9 7 0 10416.92 10783.65 232.58 o 10 7 0 1627.07 1560.00 35.47 o 11 7 0 4207.01 4465.11 117.17 o 12 7 0 21.15 -83.62 116.17 o 13 7 0 2538.25 2718.38 134.19 o 14 7 0 24.20 217.81 138.20 o 15 7 0 2881.59 3177.78 161.73 o -13 8 0 3802.32 3739.08 165.74 o -12 8 0 139.40 411.59 133.94 o -11 8 0 3065.79 3123.11 251.73 o -10 8 0 3.96 -83.12 138.95 o -9 8 0 9309.09 9230.79 111.08 o -7 8 0 19862.21 18686.54 603.74 o -6 8 0 2345.26 2302.12 91.35 o -5 8 0 14247.73 14333.46 384.17 o -4 8 0 5288.45 5397.11 172.50 o -3 8 0 1689.59 1457.82 121.67 o -2 8 0 945.94 619.41 89.23 o -1 8 0 10580.59 11126.00 175.75 o 0 8 0 2.07 -4.82 80.73 o 1 8 0 8806.03 8282.08 134.54 o 2 8 0 1539.26 1770.59 44.34 o 3 8 0 26102.72 26952.37 293.80 o 4 8 0 32.45 -17.98 45.97 o 5 8 0 18072.82 18384.30 94.10 o 6 8 0 4350.69 4421.23 70.59 o 7 8 0 9159.65 9446.50 62.72 o 8 8 0 5244.93 5050.07 87.16 o 9 8 0 13153.18 13591.55 281.44 o 10 8 0 1987.46 2093.43 59.94 o 11 8 0 5707.72 5535.60 93.52 o 12 8 0 136.54 310.44 118.42 o 13 8 0 2076.19 2134.29 138.45 o 14 8 0 648.24 812.41 287.91 o -12 9 0 474.91 603.36 157.72 o -11 9 0 49.44 369.03 135.44 o -10 9 0 1244.69 1245.02 155.97 o -9 9 0 376.99 508.26 194.90 o -8 9 0 110.17 147.71 142.70 o -7 9 0 1319.64 1407.83 101.02 o -6 9 0 2079.08 2002.24 103.16 o -5 9 0 15.96 -148.68 93.72 o -4 9 0 7.88 -70.17 132.81 o -3 9 0 1066.56 1047.48 82.83 o -2 9 0 877.83 876.06 80.70 o -1 9 0 86.76 83.59 117.42 o 0 9 0 83.65 47.09 68.38 o 1 9 0 880.01 869.01 48.66 o 2 9 0 4347.34 4573.03 90.17 o 3 9 0 3227.11 3296.62 50.68 o 4 9 0 79.43 97.41 52.34 o 5 9 0 3396.15 3542.81 136.57 o 6 9 0 400.95 474.78 45.76 o 7 9 0 447.48 483.56 61.16 o 8 9 0 1978.90 1940.00 57.28 o 9 9 0 1785.87 1717.24 57.93 o 10 9 0 6289.77 6254.64 295.81 o 11 9 0 27.34 40.95 21.98 o 12 9 0 4768.75 5197.91 146.21 o 13 9 0 33.78 113.91 131.94 o 14 9 0 1699.57 1660.12 154.22 o -12 10 0 0.91 214.56 166.99 o -11 10 0 3817.65 3749.89 120.81 o -10 10 0 5.33 -113.91 162.48 o -9 10 0 4521.66 4403.28 171.74 o -8 10 0 929.43 980.63 199.91 o -7 10 0 7057.67 7110.20 121.57 o -6 10 0 17.21 -161.62 178.25 o -5 10 0 12656.62 13780.21 437.62 o -4 10 0 4866.00 5209.69 105.93 o -3 10 0 11052.68 11118.85 132.69 o -2 10 0 2851.83 2466.09 154.97 o -1 10 0 4080.07 4094.09 88.11 o 0 10 0 199.02 304.72 79.00 o 1 10 0 3131.72 3342.98 59.08 o 2 10 0 19.60 3.06 52.29 o 3 10 0 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0 2196.96 2029.04 68.59 o 11 11 0 436.94 474.11 46.27 o 12 11 0 3519.13 3545.55 142.70 o -10 12 0 446.18 664.35 140.95 o -9 12 0 479.37 260.68 127.55 o -8 12 0 547.04 793.70 169.37 o -7 12 0 23.48 27.18 126.18 o -6 12 0 451.83 356.21 119.57 o -5 12 0 205.77 310.97 156.60 o -4 12 0 3754.55 3842.93 117.89 o -3 12 0 5.18 -36.09 109.59 o -2 12 0 11217.19 10659.64 195.53 o -1 12 0 528.62 599.41 264.38 o 0 12 0 12839.56 12825.94 142.23 o 1 12 0 0.94 23.62 66.45 o 2 12 0 6521.24 7033.40 303.93 o 3 12 0 2.22 -18.08 62.07 o 4 12 0 10102.71 10120.36 296.01 o 5 12 0 537.53 619.06 77.11 o 6 12 0 11485.05 11962.32 198.78 o 7 12 0 299.44 304.72 120.42 o 8 12 0 8781.24 8509.61 353.25 o 9 12 0 8.41 -1.71 47.98 o 10 12 0 3270.96 3012.82 121.08 o 11 12 0 112.88 114.40 38.98 o 12 12 0 1957.12 2034.90 140.20 o -8 13 0 640.55 699.23 179.01 o -7 13 0 3502.44 3311.37 141.00 o -6 13 0 611.31 600.97 164.86 o -5 13 0 3631.25 3384.21 130.96 o -4 13 0 95.32 103.64 120.00 o -3 13 0 2136.45 2216.70 156.97 o -2 13 0 33.08 -28.03 115.86 o -1 13 0 4311.32 4122.74 141.58 o 0 13 0 735.38 776.92 74.17 o 1 13 0 6547.01 6704.09 135.18 o 2 13 0 61.46 25.23 74.22 o 3 13 0 1994.89 1993.94 91.63 o 4 13 0 672.19 865.11 90.08 o 5 13 0 98.71 95.32 161.10 o 6 13 0 1155.92 1127.72 84.49 o 7 13 0 78.27 91.51 78.69 o 8 13 0 649.36 720.16 88.75 o 9 13 0 306.27 327.80 67.55 o 10 13 0 926.62 943.04 70.76 o -7 14 0 533.64 404.89 142.39 o -6 14 0 508.18 509.34 139.66 o -5 14 0 1067.29 1186.07 138.52 o -4 14 0 994.80 1107.19 129.40 o -3 14 0 810.86 725.45 128.75 o -2 14 0 626.73 660.17 123.92 o -1 14 0 192.74 264.13 76.68 o 0 14 0 5760.92 5648.85 139.43 o 1 14 0 835.84 863.12 89.39 o 2 14 0 7966.56 8445.62 250.24 o 3 14 0 3082.96 3283.13 224.93 o 4 14 0 3813.05 3799.22 105.76 o 5 14 0 761.24 925.27 109.02 o 6 14 0 2738.11 2800.24 129.43 o 7 14 0 2.73 105.26 86.06 o 8 14 0 4612.01 4717.33 97.18 o 9 14 0 76.70 89.36 68.37 o -5 15 0 1.15 43.94 146.53 o -4 15 0 3587.84 3965.99 148.25 o -3 15 0 95.23 204.32 137.27 o -2 15 0 3006.99 3124.14 169.67 o -1 15 0 39.78 -138.23 338.48 o 0 15 0 2705.82 2849.36 128.21 o 1 15 0 309.54 168.94 123.22 o 2 15 0 5525.98 6029.77 307.13 o 3 15 0 103.71 73.29 81.17 o 4 15 0 5738.40 5886.03 109.66 o 5 15 0 147.46 269.97 94.56 o 6 15 0 6480.23 6501.38 131.56 o 7 15 0 423.88 524.55 94.49 o -1 16 0 29.01 -20.51 108.99 o 0 16 0 1080.60 1289.59 109.05 o 1 16 0 358.89 557.93 100.69 o 2 16 0 98.71 -10.15 87.11 o 3 16 0 167.97 153.23 210.93 o 4 16 0 34.92 -52.83 168.74 o -6 -15 1 303.41 398.05 132.19 o -5 -15 1 495.26 565.65 96.19 o -4 -15 1 66.99 113.66 92.75 o -3 -15 1 386.62 514.44 141.45 o -2 -15 1 272.83 191.28 80.84 o -1 -15 1 1821.69 1787.15 89.71 o 0 -15 1 128.56 91.63 107.90 o 1 -15 1 2543.07 2480.04 89.20 o 2 -15 1 319.46 189.11 92.92 o 3 -15 1 2331.18 2499.88 147.96 o 4 -15 1 150.64 -98.89 199.53 o -8 -14 1 420.94 479.75 90.42 o -7 -14 1 4804.38 4726.15 99.57 o -6 -14 1 7.54 -85.50 117.23 o -5 -14 1 5323.28 5564.17 150.84 o -4 -14 1 142.54 -38.05 144.21 o -3 -14 1 6205.53 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