#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:39:14 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180795 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012663.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_2012663_Fobs loop_ _publ_author_name 'Lin, Bi-Zhou' _publ_section_title ; Layered (ethylenediamine-\k^2^N,N')cobalt(II) molybdate(VI) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m261 _journal_page_last m263 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.236 _cell_angle_gamma 90.000 _cell_length_a 10.3955 _cell_length_b 9.7127 _cell_length_c 7.1234 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file ta1361Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.82 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 6963.70 6372.73 67.26 o 3 0 0 24684.97 23246.88 236.52 o 4 0 0 57513.20 53120.70 207.56 o 5 0 0 6464.36 6787.11 43.03 o 6 0 0 9219.48 9428.49 203.95 o 7 0 0 8058.03 7893.36 160.23 o 8 0 0 568.26 634.64 13.39 o 9 0 0 292.74 316.42 13.39 o 10 0 0 1450.28 1545.97 25.66 o 11 0 0 888.21 896.87 31.45 o 12 0 0 409.73 442.65 20.98 o 13 0 0 752.48 667.95 82.08 o 1 1 0 6170.47 6521.70 55.68 o 2 1 0 10566.67 10630.57 85.00 o 3 1 0 2216.46 2371.23 77.40 o 4 1 0 25.96 16.26 3.24 o 5 1 0 3131.11 2883.68 98.71 o 6 1 0 1130.16 1133.71 46.27 o 7 1 0 324.41 298.36 12.27 o 8 1 0 646.21 677.68 16.26 o 9 1 0 463.33 476.65 20.61 o 10 1 0 15.96 23.48 6.53 o 11 1 0 937.44 932.63 37.99 o 12 1 0 339.69 302.34 31.08 o 0 2 0 21706.88 22940.55 22.95 o 1 2 0 6350.65 6735.79 25.66 o 2 2 0 0.40 -1.06 7.60 o 3 2 0 7628.84 7875.67 200.34 o 4 2 0 13472.41 13385.15 432.87 o 5 2 0 2392.63 2393.65 108.11 o 6 2 0 144.42 130.90 7.97 o 7 2 0 2441.22 2250.47 123.68 o 8 2 0 3108.71 3032.65 162.72 o 9 2 0 548.61 513.14 25.29 o 10 2 0 51.86 47.76 9.03 o 11 2 0 381.09 328.00 22.05 o 12 2 0 194.02 177.18 36.55 o 1 3 0 26646.22 27588.65 331.98 o 2 3 0 16860.00 17097.65 278.43 o 3 3 0 460.13 435.79 17.37 o 4 3 0 2630.23 2616.40 93.66 o 5 3 0 18824.71 18279.49 414.06 o 6 3 0 5572.52 5546.73 294.37 o 7 3 0 1779.44 1725.69 86.06 o 8 3 0 2777.10 2715.85 140.31 o 9 3 0 1889.60 1770.21 65.08 o 10 3 0 114.71 113.53 11.58 o 11 3 0 1136.03 1077.29 52.06 o 12 3 0 482.46 445.51 73.42 o 0 4 0 11.43 -6.16 6.16 o 1 4 0 2103.79 2435.61 102.00 o 2 4 0 3748.06 3957.73 84.63 o 3 4 0 742.57 693.61 19.18 o 4 4 0 84.28 103.06 8.34 o 5 4 0 4833.09 4807.53 183.71 o 6 4 0 8028.01 8053.58 226.74 o 7 4 0 1469.81 1353.23 93.29 o 8 4 0 871.49 792.32 67.26 o 9 4 0 3579.67 3276.39 260.74 o 10 4 0 1912.13 1850.86 116.08 o 11 4 0 23.08 24.97 7.60 o 12 4 0 1250.16 1106.24 149.34 o 1 5 0 1789.47 2060.97 15.57 o 2 5 0 4686.09 4910.28 73.79 o 3 5 0 2451.86 2505.05 52.44 o 4 5 0 578.13 637.94 19.18 o 5 5 0 235.76 249.53 9.78 o 6 5 0 1167.09 1160.86 46.64 o 7 5 0 817.25 769.90 43.40 o 8 5 0 407.45 385.85 40.85 o 9 5 0 59.62 54.61 10.15 o 10 5 0 396.96 359.82 31.08 o 11 5 0 184.29 173.24 14.45 o 0 6 0 466.34 496.89 8.66 o 1 6 0 10.33 15.19 9.78 o 2 6 0 166.35 160.23 6.16 o 3 6 0 527.10 567.76 25.29 o 4 6 0 91.96 106.31 10.47 o 5 6 0 1251.36 1265.73 70.50 o 6 6 0 1260.96 1250.91 65.45 o 7 6 0 328.22 319.66 17.37 o 8 6 0 133.73 123.31 8.66 o 9 6 0 1830.04 1746.68 100.20 o 10 6 0 942.70 908.77 49.89 o 11 6 0 11.68 30.02 8.34 o 1 7 0 1491.42 1539.11 11.58 o 2 7 0 761.44 758.69 17.74 o 3 7 0 554.21 581.15 9.03 o 4 7 0 2536.11 2641.37 57.85 o 5 7 0 1459.47 1521.74 45.21 o 6 7 0 168.23 168.89 15.94 o 7 7 0 4226.21 4004.00 268.71 o 8 7 0 3163.37 2921.29 230.35 o 9 7 0 28.32 23.48 9.03 o 10 7 0 1580.36 1364.44 142.11 o 0 8 0 2509.61 2584.21 36.55 o 1 8 0 1884.95 1892.77 17.00 o 2 8 0 4.75 8.66 21.36 o 3 8 0 1729.26 1781.79 31.08 o 4 8 0 1132.06 1182.16 29.27 o 5 8 0 128.54 124.74 7.60 o 6 8 0 156.09 163.84 14.45 o 7 8 0 337.46 323.64 18.81 o 8 8 0 21.41 24.23 16.26 o 9 8 0 158.21 151.52 18.81 o 10 8 0 274.87 251.71 41.60 o 1 9 0 961.26 933.74 17.37 o 2 9 0 437.31 440.47 16.26 o 3 9 0 1069.22 1032.82 14.45 o 4 9 0 622.50 593.42 26.78 o 5 9 0 49.28 44.84 14.82 o 6 9 0 490.57 475.53 18.43 o 7 9 0 661.45 616.21 46.27 o 8 9 0 406.49 346.06 32.57 o 9 9 0 24.15 30.39 19.18 o 0 10 0 2841.59 2874.28 30.02 o 1 10 0 918.38 941.34 17.37 o 2 10 0 430.34 432.13 19.55 o 3 10 0 2872.53 2915.87 64.71 o 4 10 0 1080.88 1128.66 45.58 o 5 10 0 155.48 140.31 11.58 o 6 10 0 1515.90 1461.02 67.63 o 7 10 0 1217.55 1146.72 66.57 o 1 11 0 2662.53 2585.70 51.37 o 2 11 0 4210.73 4159.50 42.66 o 3 11 0 935.64 931.94 27.15 o 4 11 0 734.73 730.85 30.02 o 5 11 0 2304.13 2284.79 107.42 o 6 11 0 1020.47 1003.18 51.69 o 0 12 0 71.18 85.00 14.82 o 1 12 0 8.96 5.05 13.39 o 2 12 0 26.81 23.85 19.18 o 3 12 0 8.06 16.26 19.18 o 4 12 0 43.20 61.09 15.19 o -13 1 1 774.67 857.77 10.84 o -12 1 1 288.34 248.42 39.42 o -11 1 1 4141.54 4079.23 270.89 o -10 1 1 5014.19 4883.13 205.76 o -9 1 1 857.73 871.90 40.48 o -8 1 1 2645.30 2640.31 114.65 o -7 1 1 8402.80 8325.17 479.14 o -6 1 1 2944.70 2805.21 124.74 o -5 1 1 590.91 637.94 31.82 o -4 1 1 2703.48 2524.92 85.00 o -3 1 1 5450.50 5599.91 136.32 o -2 1 1 1010.03 857.08 18.43 o -1 1 1 85.29 81.02 5.42 o 0 1 1 76.70 87.87 3.98 o 1 1 1 351.44 360.88 7.23 o 2 1 1 3539.61 3401.50 103.44 o 3 1 1 41.35 35.44 6.85 o 4 1 1 2848.87 2625.12 101.26 o 5 1 1 3657.76 3507.11 105.93 o 6 1 1 97.46 108.48 6.85 o 7 1 1 2253.90 2285.16 49.57 o 8 1 1 3197.35 3357.40 24.23 o 9 1 1 1016.87 1025.23 29.64 o 10 1 1 624.01 645.53 20.98 o 11 1 1 2886.79 2976.23 74.11 o 12 1 1 1241.06 1195.55 56.79 o -13 2 1 1828.12 1987.92 34.00 o -12 2 1 2007.94 2031.27 317.85 o -11 2 1 74.69 56.05 8.66 o -10 2 1 1057.50 1021.61 58.60 o -9 2 1 5485.23 5117.84 378.63 o -8 2 1 2192.98 2121.69 152.26 o -7 2 1 1497.49 1345.26 89.68 o -6 2 1 9329.61 9404.63 332.36 o -5 2 1 3755.36 3758.45 138.87 o -4 2 1 657.16 645.85 27.47 o -3 2 1 6682.42 6718.05 131.27 o -2 2 1 10781.74 11301.07 124.74 o -1 2 1 324.77 332.73 7.97 o 0 2 1 21758.77 22138.83 95.47 o 1 2 1 2990.96 2938.29 26.40 o 2 2 1 617.72 641.18 10.84 o 3 2 1 9165.34 8965.97 258.94 o 4 2 1 7543.19 7520.15 258.56 o 5 2 1 129.36 118.63 10.15 o 6 2 1 6292.73 6241.46 313.55 o 7 2 1 5196.62 5108.81 227.11 o 8 2 1 15.71 14.45 7.60 o 9 2 1 2381.23 2349.55 100.20 o 10 2 1 2507.15 2546.28 109.23 o 11 2 1 530.18 517.50 32.57 o 12 2 1 668.56 647.34 57.48 o -12 3 1 121.50 118.63 20.24 o -11 3 1 19.81 23.85 8.34 o -10 3 1 1062.32 975.34 81.71 o -9 3 1 2027.31 1804.90 134.14 o -8 3 1 1122.56 1074.05 69.81 o -7 3 1 107.42 116.08 8.66 o -6 3 1 5874.03 5913.77 291.50 o -5 3 1 8520.97 8734.18 358.76 o -4 3 1 1511.47 1446.51 46.27 o -3 3 1 435.91 436.48 20.61 o -2 3 1 7040.30 7021.13 157.68 o -1 3 1 10037.60 10409.62 113.90 o 0 3 1 162.87 150.45 5.42 o 1 3 1 1977.52 2090.61 23.85 o 2 3 1 2217.42 1997.64 58.60 o 3 3 1 3130.51 2970.81 70.87 o 4 3 1 24.46 19.55 6.16 o 5 3 1 2982.21 2940.10 122.24 o 6 3 1 1705.08 1646.16 64.71 o 7 3 1 234.07 243.00 19.18 o 8 3 1 1.78 1.43 6.53 o 9 3 1 664.20 650.21 34.37 o 10 3 1 623.74 607.92 30.39 o 11 3 1 6.66 5.79 17.00 o 12 3 1 5.85 14.45 8.66 o -12 4 1 745.44 643.36 51.37 o -11 4 1 375.82 312.81 47.39 o -10 4 1 205.20 180.47 10.47 o -9 4 1 2660.77 2375.58 220.95 o -8 4 1 474.04 450.61 40.48 o -7 4 1 36.27 39.42 12.27 o -6 4 1 8.62 10.15 6.53 o -5 4 1 2023.85 2052.26 77.03 o -4 4 1 361.58 377.19 11.95 o -3 4 1 332.42 338.84 15.57 o -2 4 1 28.27 47.39 13.39 o -1 4 1 116.75 123.68 8.66 o 0 4 1 239.73 274.82 8.66 o 1 4 1 62.93 75.23 7.60 o 2 4 1 249.37 295.11 11.58 o 3 4 1 1355.00 1421.92 17.00 o 4 4 1 32.51 45.21 5.79 o 5 4 1 1518.50 1505.11 52.44 o 6 4 1 253.96 239.76 14.82 o 7 4 1 440.13 417.30 28.58 o 8 4 1 2.25 1.06 8.34 o 9 4 1 1614.17 1556.86 92.23 o 10 4 1 894.02 818.03 57.16 o 11 4 1 62.73 59.29 11.58 o -12 5 1 318.10 287.52 17.00 o -11 5 1 952.16 840.77 124.05 o -10 5 1 1.38 1.06 7.60 o -9 5 1 978.89 882.00 81.71 o -8 5 1 3605.52 3479.28 232.16 o -7 5 1 1929.69 1889.16 94.03 o -6 5 1 3468.46 3622.82 147.90 o -5 5 1 14121.88 14263.17 219.89 o -4 5 1 7608.44 7922.31 119.32 o -3 5 1 13.15 13.39 7.23 o -2 5 1 16931.10 17627.11 192.74 o -1 5 1 24409.38 25370.75 479.14 o 0 5 1 3293.95 3482.14 15.19 o 1 5 1 8008.79 8151.60 65.08 o 2 5 1 16550.77 17083.57 294.00 o 3 5 1 3415.74 3330.26 78.10 o 4 5 1 399.31 391.27 9.03 o 5 5 1 8008.10 7494.49 164.90 o 6 5 1 4070.05 3807.28 54.61 o 7 5 1 314.72 306.64 26.78 o 8 5 1 2286.28 2195.86 156.93 o 9 5 1 1738.62 1614.34 102.69 o 10 5 1 49.63 47.02 9.40 o 11 5 1 718.50 639.37 69.81 o -11 6 1 302.66 235.08 44.84 o -10 6 1 835.86 658.18 106.68 o -9 6 1 93.12 88.61 13.39 o -8 6 1 425.38 384.05 37.99 o -7 6 1 3530.46 3507.86 173.56 o -6 6 1 3473.59 3546.16 115.02 o -5 6 1 230.63 239.39 11.21 o -4 6 1 6353.45 6388.99 145.35 o -3 6 1 9056.97 9201.05 172.87 o -2 6 1 3911.75 3986.63 57.85 o -1 6 1 1807.42 1765.86 24.60 o 0 6 1 14153.17 14654.81 135.63 o 1 6 1 6877.39 6910.79 42.29 o 2 6 1 260.48 236.89 12.27 o 3 6 1 1833.07 1843.63 51.37 o 4 6 1 7102.04 7278.58 229.29 o 5 6 1 1698.62 1721.02 58.97 o 6 6 1 666.99 666.47 26.40 o 7 6 1 1162.00 1109.48 71.99 o 8 6 1 689.83 687.45 56.05 o 9 6 1 63.95 67.26 13.76 o 10 6 1 485.54 461.45 37.99 o -11 7 1 13.38 17.00 11.58 o -10 7 1 122.16 95.84 17.00 o -9 7 1 540.42 475.53 58.97 o -8 7 1 160.95 149.34 16.26 o -7 7 1 117.41 131.27 9.78 o -6 7 1 394.76 412.26 20.98 o -5 7 1 309.56 314.24 13.76 o -4 7 1 789.45 808.26 18.06 o -3 7 1 7.63 17.00 7.23 o -2 7 1 1005.80 1024.16 13.39 o -1 7 1 18.54 20.98 9.78 o 0 7 1 62.30 65.82 9.78 o 1 7 1 50.47 39.79 8.34 o 2 7 1 707.51 721.82 14.45 o 3 7 1 4.27 9.78 11.21 o 4 7 1 188.99 171.76 15.94 o 5 7 1 53.13 65.82 8.34 o 6 7 1 126.10 123.68 18.06 o 7 7 1 88.23 92.23 16.26 o 8 7 1 31.91 36.87 15.94 o 9 7 1 219.13 211.55 20.98 o 10 7 1 15.25 15.57 18.06 o -10 8 1 1024.78 768.47 107.42 o -9 8 1 373.04 324.76 41.97 o -8 8 1 617.93 552.94 58.23 o -7 8 1 3677.54 3574.74 248.10 o -6 8 1 4004.40 3992.05 195.98 o -5 8 1 86.04 88.24 18.43 o -4 8 1 4915.74 4928.71 142.86 o -3 8 1 8179.21 8381.96 125.48 o -2 8 1 2808.42 2907.91 57.48 o -1 8 1 809.98 848.37 20.61 o 0 8 1 9448.71 9661.02 101.63 o 1 8 1 5524.33 5732.99 75.60 o 2 8 1 33.81 52.44 12.27 o 3 8 1 3863.27 4069.82 41.23 o 4 8 1 6028.36 6202.35 157.68 o 5 8 1 1030.92 1056.36 37.99 o 6 8 1 464.38 437.60 19.87 o 7 8 1 2592.70 2475.03 121.87 o 8 8 1 1220.33 1157.93 74.11 o 9 8 1 2.01 2.55 10.84 o -9 9 1 78.61 94.72 13.02 o -8 9 1 1519.37 1319.60 140.68 o -7 9 1 2058.38 1982.13 147.90 o -6 9 1 7.15 5.79 12.64 o -5 9 1 2280.45 2244.68 61.47 o -4 9 1 2033.54 2078.66 51.00 o -3 9 1 96.22 102.32 14.08 o -2 9 1 1178.51 1176.74 39.05 o -1 9 1 3764.44 3820.29 66.20 o 0 9 1 213.25 237.58 12.27 o 1 9 1 2378.25 2360.39 35.81 o 2 9 1 3141.11 3235.53 54.24 o 3 9 1 834.31 839.34 21.36 o 4 9 1 460.18 480.95 22.79 o 5 9 1 3439.06 3414.20 121.50 o 6 9 1 1284.07 1280.55 52.06 o 7 9 1 115.45 116.45 13.39 o 8 9 1 902.66 765.60 14.08 o -8 10 1 934.13 838.28 93.66 o -7 10 1 164.90 166.71 16.63 o -6 10 1 59.73 73.79 12.64 o -5 10 1 343.27 353.34 12.64 o -4 10 1 1081.81 1064.27 39.79 o -3 10 1 436.36 425.65 25.66 o -2 10 1 10.14 16.63 15.19 o -1 10 1 64.49 64.02 14.45 o 0 10 1 498.34 483.50 11.95 o 1 10 1 578.92 588.74 14.08 o 2 10 1 392.58 406.10 18.81 o 3 10 1 3.52 14.82 7.23 o 4 10 1 123.90 128.03 13.02 o 5 10 1 333.43 328.00 17.74 o 6 10 1 556.41 569.19 17.74 o 7 10 1 14.10 -1.81 8.34 o -6 11 1 126.76 128.72 13.76 o -5 11 1 669.12 654.94 19.87 o -4 11 1 424.59 427.82 25.29 o -3 11 1 71.87 63.27 17.00 o -2 11 1 1358.24 1404.60 39.05 o -1 11 1 1196.40 1180.03 22.05 o 0 11 1 222.83 232.53 30.39 o 1 11 1 339.15 338.84 17.74 o 2 11 1 1641.15 1671.82 44.09 o 3 11 1 758.85 751.47 12.64 o 4 11 1 4.79 3.98 25.29 o 5 11 1 406.20 386.97 24.97 o -4 12 1 12.57 1.06 9.40 o -3 12 1 504.19 522.55 24.60 o -2 12 1 484.91 475.90 24.23 o -1 12 1 19.37 24.97 18.43 o 0 12 1 1047.51 1027.78 26.78 o 1 12 1 508.71 523.29 21.36 o 2 12 1 141.69 147.90 28.21 o 3 12 1 764.03 761.99 35.06 o -13 0 2 768.74 872.65 22.42 o -12 0 2 782.54 911.70 38.68 o -11 0 2 123.35 101.63 14.08 o -10 0 2 1897.40 1511.28 216.59 o -9 0 2 3031.17 2169.08 332.36 o -8 0 2 626.91 486.74 55.30 o -7 0 2 3839.52 3715.79 19.87 o -6 0 2 21832.04 20394.70 76.66 o -5 0 2 3128.76 3095.92 53.18 o -4 0 2 7756.24 7961.36 439.72 o -3 0 2 18301.80 17321.15 615.52 o -2 0 2 45222.73 39691.45 168.89 o -1 0 2 1122.89 1127.23 20.61 o 0 0 2 56747.66 48946.37 2281.92 o 1 0 2 30637.13 28517.35 551.50 o 2 0 2 7117.47 7003.39 88.24 o 3 0 2 1613.96 1518.50 11.58 o 4 0 2 22415.71 22027.11 194.18 o 5 0 2 9867.76 9212.26 399.99 o 6 0 2 162.38 187.69 9.03 o 7 0 2 3377.43 3503.50 28.58 o 8 0 2 1838.14 1969.43 34.00 o 9 0 2 278.92 261.80 15.19 o 10 0 2 319.77 317.85 9.40 o 11 0 2 754.34 690.74 12.27 o -13 1 2 173.02 179.35 11.95 o -12 1 2 86.34 92.23 9.40 o -11 1 2 723.36 568.50 113.90 o -10 1 2 390.85 301.60 58.60 o -9 1 2 4.19 4.36 9.78 o -8 1 2 1570.70 1412.89 141.74 o -7 1 2 1074.14 1019.43 49.19 o -6 1 2 923.91 992.34 44.47 o -5 1 2 2496.83 2513.34 116.08 o -4 1 2 2936.73 2871.73 103.81 o -3 1 2 801.96 870.10 24.23 o -2 1 2 7069.57 7079.36 118.63 o -1 1 2 11581.29 11835.52 154.76 o 0 1 2 1912.34 1907.97 22.42 o 1 1 2 52.19 51.00 9.03 o 2 1 2 1696.69 1509.10 39.05 o 3 1 2 4499.39 4300.55 28.58 o 4 1 2 329.65 346.43 17.37 o 5 1 2 1961.21 1812.13 72.68 o 6 1 2 574.49 577.53 21.68 o 7 1 2 2.31 8.34 10.84 o 8 1 2 137.58 138.50 11.58 o 9 1 2 1013.21 1048.39 44.84 o 10 1 2 135.69 140.68 21.68 o 11 1 2 357.68 352.23 28.95 o -13 2 2 3.96 2.18 14.82 o -12 2 2 166.31 135.26 30.76 o -11 2 2 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