#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:22:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180856 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/87/2018723.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_2018723_Fobs loop_ _publ_author_name 'Liu, Hou-Ting' 'Lu, Jing' _publ_section_title ; Poly[bis{\m~2~-4-[3,5-bis(pyridin-4-yl)phenyl]pyridine}nona-\m~2~-oxido-tetraoxidocopper(II)tetramolybdenum(VI)] ; _journal_coeditor_code SF3184 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m329 _journal_page_last m332 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.369 _cell_angle_beta 83.065 _cell_angle_gamma 76.501 _cell_length_a 8.1756 _cell_length_b 9.3263 _cell_length_c 13.8965 _exptl_crystal_F_000 625.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file sf3184Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 111130b in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.92 _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 1 0 0 235.93 276.14 13.66 o 2 0 0 22699.30 24243.29 217.74 o 3 0 0 289.76 261.56 15.37 o 4 0 0 446.18 489.77 23.81 o 5 0 0 894.56 916.92 26.41 o 6 0 0 4516.93 4601.50 65.63 o 7 0 0 1647.94 1714.00 51.14 o 8 0 0 858.90 891.43 52.01 o 9 0 0 2467.24 2607.40 98.10 o -9 1 0 379.82 413.45 61.72 o -8 1 0 1305.69 1407.45 83.34 o -7 1 0 181.62 167.33 22.36 o -6 1 0 36.16 40.39 14.86 o -5 1 0 1098.18 1021.31 27.46 o -4 1 0 4127.45 4027.28 55.04 o -3 1 0 0.96 21.25 5.96 o -2 1 0 25887.51 26375.09 207.79 o -1 1 0 284.77 323.85 12.40 o 1 1 0 1031.79 1029.62 31.51 o 2 1 0 662.88 683.22 12.04 o 3 1 0 3634.07 3690.05 50.86 o 4 1 0 6377.23 6433.70 102.25 o 5 1 0 2413.74 2486.11 60.96 o 6 1 0 1358.25 1408.59 41.20 o 7 1 0 2123.44 2140.41 56.15 o 8 1 0 464.38 482.49 38.64 o 9 1 0 13.14 -5.05 15.22 o -8 2 0 303.14 288.66 31.97 o -7 2 0 362.95 387.34 33.58 o -6 2 0 1868.10 1928.50 45.17 o -5 2 0 408.47 466.32 22.60 o -4 2 0 17724.16 17497.08 188.95 o -3 2 0 7580.44 8621.37 104.50 o -2 2 0 3095.33 3236.68 49.50 o -1 2 0 2039.41 1940.87 31.51 o 0 2 0 252.62 291.30 19.68 o 1 2 0 9245.99 10129.95 180.87 o 2 2 0 4874.63 4436.47 64.46 o 3 2 0 131.31 73.37 7.15 o 4 2 0 7175.42 7574.44 95.61 o 5 2 0 5503.91 5527.30 86.82 o 6 2 0 2207.84 2245.27 52.38 o 7 2 0 347.81 400.98 27.43 o 8 2 0 1.43 -17.73 11.82 o 9 2 0 1227.78 1195.75 90.49 o -8 3 0 921.98 976.61 57.72 o -7 3 0 196.06 187.92 20.13 o -6 3 0 5386.16 5429.13 125.37 o -5 3 0 5.12 -3.63 7.01 o -4 3 0 588.50 579.33 24.71 o -3 3 0 2398.00 2604.59 50.99 o -2 3 0 441.48 504.03 19.08 o -1 3 0 569.88 532.42 34.14 o 0 3 0 11585.80 11185.70 211.95 o 1 3 0 1493.91 1275.22 50.11 o 2 3 0 238.87 209.90 21.94 o 3 3 0 6368.92 6229.28 75.46 o 4 3 0 151.36 141.80 13.64 o 5 3 0 839.83 839.74 28.31 o 6 3 0 1.33 2.79 6.32 o 7 3 0 2566.39 2650.76 61.61 o 8 3 0 49.52 54.01 13.91 o 9 3 0 2749.12 2850.81 139.25 o -8 4 0 3284.21 3316.53 131.40 o -7 4 0 686.53 575.89 66.56 o -6 4 0 669.73 611.66 40.14 o -5 4 0 182.40 147.74 19.62 o -4 4 0 338.23 373.33 26.76 o -3 4 0 3131.12 3422.98 77.47 o -2 4 0 10619.75 10186.14 151.03 o -1 4 0 1873.26 1811.51 64.04 o 0 4 0 713.72 704.34 42.37 o 1 4 0 2528.29 2468.18 83.01 o 2 4 0 1599.47 1739.95 51.45 o 3 4 0 657.17 590.03 16.59 o 4 4 0 3049.81 3130.65 65.73 o 5 4 0 2836.11 2947.81 58.35 o 6 4 0 302.15 335.84 19.81 o 7 4 0 4334.08 4362.24 95.15 o 8 4 0 18.75 7.26 17.04 o 9 4 0 65.72 49.03 29.41 o -7 5 0 18.38 11.89 11.76 o -6 5 0 791.92 743.10 46.04 o -5 5 0 1457.34 1490.87 66.72 o -4 5 0 3581.46 3648.48 90.53 o -3 5 0 1638.14 1620.52 82.37 o -2 5 0 642.19 627.75 28.42 o -1 5 0 6503.02 6264.82 166.14 o 0 5 0 803.52 869.93 52.15 o 1 5 0 394.31 340.98 32.90 o 2 5 0 60.67 44.99 6.61 o 3 5 0 3954.46 3809.19 70.47 o 4 5 0 129.01 107.14 12.29 o 5 5 0 6160.61 6323.16 96.14 o 6 5 0 5.59 1.78 7.20 o 7 5 0 88.22 75.08 28.12 o 8 5 0 272.74 218.98 25.76 o 9 5 0 558.77 533.15 42.91 o -6 6 0 2282.74 2429.12 112.37 o -5 6 0 573.28 581.31 38.34 o -4 6 0 286.40 286.95 26.13 o -3 6 0 782.77 760.68 61.19 o -2 6 0 486.36 493.79 47.53 o -1 6 0 1938.06 1983.21 91.29 o 0 6 0 961.15 864.67 58.82 o 1 6 0 2851.53 2747.34 106.24 o 2 6 0 132.14 142.26 23.98 o 3 6 0 7594.28 7345.67 190.12 o 4 6 0 0.85 18.68 7.51 o 5 6 0 402.97 368.45 50.76 o 6 6 0 135.25 144.66 14.27 o 7 6 0 604.70 686.37 41.72 o 8 6 0 743.94 701.95 46.03 o 9 6 0 1485.55 1530.45 73.68 o -5 7 0 447.68 443.57 56.99 o -4 7 0 16.04 23.76 16.67 o -3 7 0 655.63 723.48 63.66 o -2 7 0 964.47 946.50 70.86 o -1 7 0 5645.29 5575.54 176.89 o 0 7 0 20.87 -7.42 15.81 o 1 7 0 5173.48 5339.83 168.40 o 2 7 0 209.38 229.15 33.33 o 3 7 0 39.19 32.80 15.86 o 4 7 0 451.10 440.67 46.99 o 5 7 0 1095.97 1096.18 75.92 o 6 7 0 1225.42 1268.33 56.22 o 7 7 0 1947.13 1881.60 110.87 o 8 7 0 1017.08 1017.58 85.81 o -4 8 0 818.43 908.00 80.33 o -3 8 0 1167.49 1152.42 86.13 o -2 8 0 200.17 170.98 33.44 o -1 8 0 2265.89 2326.56 116.67 o 0 8 0 164.26 141.30 28.93 o 1 8 0 144.10 146.67 29.25 o 2 8 0 388.50 333.78 41.94 o 3 8 0 706.97 671.43 60.43 o 4 8 0 1672.72 1737.18 99.14 o 5 8 0 2430.08 2362.37 120.11 o 6 8 0 592.61 621.24 47.64 o 7 8 0 198.44 153.45 34.63 o -3 9 0 1475.75 1450.07 103.34 o -2 9 0 1.91 -14.30 19.03 o -1 9 0 51.49 20.32 18.50 o 0 9 0 0.47 8.17 16.13 o 1 9 0 732.20 733.26 66.13 o 2 9 0 1100.30 1085.75 81.40 o 3 9 0 4697.85 4495.16 174.85 o 4 9 0 466.80 441.96 53.44 o 5 9 0 212.85 228.72 41.94 o 6 9 0 1.36 -10.22 17.53 o 7 9 0 65.01 18.93 17.31 o -1 10 0 912.92 901.01 82.48 o 0 10 0 818.26 818.53 76.99 o 1 10 0 2147.65 2248.71 126.57 o 2 10 0 637.77 611.75 65.38 o 3 10 0 2.00 -16.67 19.79 o 4 10 0 178.29 142.26 32.47 o 5 10 0 42.93 32.58 24.62 o -5 -10 1 102.24 77.53 27.74 o -4 -10 1 199.98 145.38 33.77 o -3 -10 1 1073.66 966.18 82.37 o -2 -10 1 29.46 34.63 25.16 o -1 -10 1 2181.99 2145.48 125.27 o 0 -10 1 547.19 554.01 64.63 o 1 -10 1 366.21 439.38 58.82 o -6 -9 1 1160.21 1275.12 95.38 o -5 -9 1 1336.95 1356.92 67.78 o -4 -9 1 1745.88 1751.59 106.13 o -3 -9 1 4106.98 4091.27 166.89 o -2 -9 1 1366.86 1387.16 91.94 o -1 -9 1 473.00 440.67 51.62 o 0 -9 1 44.59 22.47 18.07 o 1 -9 1 94.62 75.60 25.59 o 2 -9 1 295.75 221.09 40.54 o 3 -9 1 3113.78 3115.10 156.46 o -7 -8 1 1061.46 1077.15 87.96 o -6 -8 1 858.33 886.11 50.56 o -5 -8 1 3333.92 3394.14 147.53 o -4 -8 1 405.22 403.45 34.00 o -3 -8 1 356.97 333.46 41.94 o -2 -8 1 534.61 549.70 53.77 o -1 -8 1 473.31 432.49 48.71 o 0 -8 1 105.51 93.12 24.62 o 1 -8 1 4637.51 4578.61 172.70 o 2 -8 1 288.40 343.13 46.56 o 3 -8 1 1442.69 1428.24 97.64 o 4 -8 1 286.52 273.45 45.81 o -8 -7 1 1259.54 1134.68 90.86 o -7 -7 1 1841.42 1792.24 109.15 o -6 -7 1 657.40 683.05 64.41 o -5 -7 1 99.24 126.14 27.53 o -4 -7 1 3.25 -17.31 16.24 o -3 -7 1 771.25 871.66 64.30 o -2 -7 1 342.85 319.59 38.39 o -1 -7 1 9989.61 10214.69 254.85 o 0 -7 1 119.41 94.20 22.47 o 1 -7 1 2303.05 2341.83 109.68 o 2 -7 1 264.69 267.97 39.14 o 3 -7 1 217.92 222.91 37.31 o 4 -7 1 240.90 258.61 43.55 o 5 -7 1 1018.74 874.24 79.68 o -8 -6 1 158.80 165.05 40.54 o -7 -6 1 121.96 134.04 19.40 o -6 -6 1 161.82 158.87 15.45 o -5 -6 1 37.22 50.03 9.35 o -4 -6 1 204.80 186.92 17.15 o -3 -6 1 8551.93 8388.09 158.34 o -2 -6 1 8.20 12.69 13.23 o -1 -6 1 2627.62 2527.92 77.58 o 0 -6 1 1738.64 1626.32 82.48 o 1 -6 1 509.10 485.61 45.16 o 2 -6 1 1667.39 1565.56 86.78 o 3 -6 1 912.16 949.51 69.57 o 4 -6 1 853.67 755.63 65.27 o 5 -6 1 63.50 72.37 24.95 o 6 -6 1 2403.63 2448.72 134.20 o -9 -5 1 53.65 38.75 26.13 o -8 -5 1 30.16 32.69 11.53 o -7 -5 1 515.62 501.81 27.71 o -6 -5 1 25.90 -0.96 12.74 o -5 -5 1 7134.75 7191.02 141.30 o -4 -5 1 427.56 408.94 39.57 o -3 -5 1 1527.15 1419.42 71.29 o 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8947.51 9014.20 193.13 o -2 -3 1 702.52 616.59 36.35 o -1 -3 1 1328.98 1246.92 35.99 o 0 -3 1 2525.60 2312.37 93.93 o 1 -3 1 1548.10 1816.43 40.47 o 2 -3 1 4464.76 4971.24 101.19 o 3 -3 1 1471.23 1330.95 43.82 o 4 -3 1 2613.69 2562.95 69.46 o 5 -3 1 192.25 201.16 21.16 o 6 -3 1 7241.99 7315.29 232.65 o 7 -3 1 6.60 4.43 9.69 o 8 -3 1 893.68 901.27 55.91 o -9 -2 1 524.01 497.51 50.33 o -8 -2 1 5.08 3.67 12.20 o -7 -2 1 157.24 138.60 13.97 o -6 -2 1 1550.90 1624.74 44.81 o -5 -2 1 5597.55 5459.63 147.27 o -4 -2 1 2816.48 2756.44 61.74 o -3 -2 1 53.23 78.28 7.25 o -2 -2 1 13078.87 13635.04 159.29 o -1 -2 1 21.85 13.66 7.10 o 0 -2 1 2313.46 2531.86 41.88 o 1 -2 1 1409.63 1361.59 25.88 o 2 -2 1 7371.84 7396.36 109.40 o 3 -2 1 342.56 360.09 21.39 o 4 -2 1 20261.44 20249.12 268.07 o 5 -2 1 107.73 149.26 24.79 o 6 -2 1 232.06 298.74 22.74 o 7 -2 1 51.33 78.49 16.81 o 8 -2 1 105.53 64.16 25.27 o -9 -1 1 82.13 50.78 15.20 o -8 -1 1 574.25 553.64 40.55 o -7 -1 1 2739.54 2868.63 67.39 o -6 -1 1 948.94 984.74 35.02 o -5 -1 1 1687.13 1827.95 76.24 o -4 -1 1 2879.32 2975.27 63.76 o -3 -1 1 173.62 241.15 15.11 o -2 -1 1 208.65 263.13 13.51 o -1 -1 1 3513.52 3648.99 74.09 o 0 -1 1 5706.97 6099.33 107.42 o 1 -1 1 5883.76 6366.41 178.58 o 2 -1 1 27941.18 27784.92 196.60 o 3 -1 1 304.04 389.41 15.63 o 4 -1 1 2001.92 2246.56 44.31 o 5 -1 1 1668.05 1791.73 69.79 o 6 -1 1 920.41 915.58 46.19 o 7 -1 1 1039.50 1053.62 56.78 o 8 -1 1 2244.33 2290.20 89.41 o 9 -1 1 1289.53 1325.82 70.60 o -9 0 1 2891.56 3111.82 107.30 o -8 0 1 1113.63 1177.30 45.95 o -7 0 1 420.56 433.38 25.79 o -6 0 1 2148.43 2144.67 54.14 o -5 0 1 926.64 1049.44 40.20 o -4 0 1 3996.32 4202.62 80.08 o -3 0 1 164.70 132.53 11.65 o -2 0 1 25876.40 27290.84 212.62 o -1 0 1 3927.46 4272.86 55.87 o 1 0 1 1257.02 1366.84 26.42 o 2 0 1 2512.11 2744.86 32.03 o 3 0 1 2676.30 2632.88 30.26 o 4 0 1 798.75 752.52 20.15 o 5 0 1 7178.38 7398.79 91.92 o 6 0 1 4070.38 4249.27 102.67 o 7 0 1 1740.40 1771.90 69.10 o 8 0 1 281.07 274.70 30.09 o 9 0 1 1343.90 1324.58 70.22 o -9 1 1 475.22 486.64 42.18 o -8 1 1 591.26 620.24 43.91 o -7 1 1 109.53 101.38 13.22 o -6 1 1 878.61 885.23 28.16 o -5 1 1 717.70 668.81 22.59 o -4 1 1 13613.58 14386.00 160.70 o -3 1 1 604.21 656.58 26.27 o -2 1 1 22269.12 21811.44 204.83 o -1 1 1 2302.36 2594.14 34.77 o 1 1 1 138.29 120.84 18.07 o 2 1 1 1518.80 1816.95 26.65 o 3 1 1 3311.14 3045.48 36.99 o 4 1 1 7945.71 7885.71 103.76 o 5 1 1 4336.61 4414.73 82.74 o 6 1 1 95.66 79.45 6.55 o 7 1 1 1302.11 1380.30 43.48 o 8 1 1 217.72 210.70 26.88 o 9 1 1 174.98 198.98 27.80 o -8 2 1 1083.36 1146.39 61.29 o -7 2 1 526.18 507.70 37.21 o -6 2 1 4376.81 4431.02 84.39 o -5 2 1 31.63 29.41 7.08 o -4 2 1 16089.24 16273.66 155.08 o -3 2 1 247.58 287.08 14.94 o -2 2 1 146.11 182.26 13.17 o -1 2 1 172.56 164.93 6.31 o 0 2 1 12163.06 12615.55 156.08 o 1 2 1 12925.44 13693.97 127.38 o 2 2 1 100436.63 102780.25 1525.77 o 3 2 1 5512.88 5457.73 75.43 o 4 2 1 3421.17 3571.75 48.45 o 5 2 1 4994.80 4957.11 65.58 o 6 2 1 1120.24 1129.11 34.91 o 7 2 1 680.68 727.03 30.28 o 8 2 1 51.38 56.88 16.66 o 9 2 1 2593.00 2618.23 102.42 o -8 3 1 1831.77 1888.03 80.36 o -7 3 1 8.31 -0.66 10.72 o -6 3 1 4057.32 4134.99 82.86 o -5 3 1 16.06 3.68 6.03 o -4 3 1 286.75 301.12 17.90 o -3 3 1 67.81 127.14 14.41 o -2 3 1 677.51 453.34 33.11 o -1 3 1 4947.45 4480.09 79.00 o 0 3 1 14656.13 14846.77 185.68 o 1 3 1 8507.50 8913.01 174.74 o 2 3 1 1721.73 1719.14 61.83 o 3 3 1 2193.51 2311.75 98.93 o 4 3 1 1641.80 1699.92 31.22 o 5 3 1 6396.28 6469.86 77.96 o 6 3 1 39.59 34.25 7.10 o 7 3 1 3050.56 3142.05 91.12 o 8 3 1 129.18 125.90 19.79 o 9 3 1 2042.94 1983.23 136.89 o -7 4 1 189.23 191.96 34.30 o -6 4 1 158.34 163.22 24.53 o -5 4 1 25.49 27.64 8.00 o -4 4 1 1796.36 1739.42 46.69 o -3 4 1 1630.59 1426.04 38.66 o -2 4 1 9153.07 9036.44 111.83 o -1 4 1 40.98 125.92 8.74 o 0 4 1 133.49 112.85 24.79 o 1 4 1 2045.65 2076.88 73.34 o 2 4 1 3273.38 3633.08 106.03 o 3 4 1 7436.16 7620.18 246.89 o 4 4 1 39.99 64.09 7.78 o 5 4 1 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