#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226677.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_2226677_Fobs loop_ _publ_author_name 'Fernandes, Jos\'e A.' 'Gomes, Ana C.' 'Figueiredo, S\'onia' 'Gago, Sandra' 'Ribeiro-Claro, Paulo J. A.' 'Gon\,calves, Isabel S.' 'Almeida Paz, Filipe A.' _publ_section_title ; Tripyridinium cis-tetrachloridodioxidomolybdate(VI) chloride ; _journal_coeditor_code SJ5018 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m862 _journal_page_last m863 _journal_volume 66 _journal_year 2010 _space_group_IT_number 152 _symmetry_space_group_name_Hall 'P 31 2"' _symmetry_space_group_name_H-M 'P 31 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 11.3972 _cell_length_b 11.3972 _cell_length_c 29.4265 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.6001 _[local]_cod_data_source_file sj5018Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'I in P3(1)21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' 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 3 0 4226.22 3931.15 117.97 o 2 3 0 698.21 743.19 95.12 o 3 3 0 72201.76 73284.87 1218.15 o -1 4 0 4298.52 4181.42 135.67 o 0 4 0 586.78 742.77 53.83 o 1 4 0 56052.57 55628.16 1254.94 o 2 4 0 4171.87 4004.81 70.52 o 3 4 0 1904.38 1887.63 45.43 o 4 4 0 22141.10 22309.04 539.73 o -2 5 0 755.38 794.63 88.11 o -1 5 0 56213.96 55614.84 766.96 o 0 5 0 3109.55 3045.93 105.81 o 1 5 0 10532.22 10341.57 182.02 o 2 5 0 16992.63 17131.34 265.08 o 3 5 0 7281.41 7367.11 185.71 o 4 5 0 928.32 957.50 55.16 o 5 5 0 17024.21 17306.69 526.46 o -3 6 0 72353.77 69798.19 1715.04 o -2 6 0 4266.84 4122.56 106.22 o -1 6 0 10522.97 10444.12 191.22 o 0 6 0 7085.16 7067.38 125.53 o 1 6 0 3049.55 2997.50 61.72 o 2 6 0 1385.96 1392.49 46.43 o 3 6 0 13929.40 14456.31 242.97 o 4 6 0 4877.03 4774.12 170.52 o 5 6 0 1898.23 1955.08 200.19 o 6 6 0 9824.43 10220.18 382.68 o -3 7 0 1877.58 1905.90 94.39 o -2 7 0 16665.17 16771.81 262.37 o -1 7 0 3024.61 3046.49 71.16 o 0 7 0 5703.52 5680.74 110.83 o 1 7 0 8395.93 8797.43 137.31 o 2 7 0 4532.78 4621.88 101.79 o 3 7 0 1595.60 1565.59 56.14 o 4 7 0 7347.23 7795.53 157.39 o 5 7 0 493.66 588.79 66.81 o 6 7 0 4432.00 4340.39 277.97 o 7 7 0 10921.90 11371.89 440.19 o -4 8 0 22366.57 22386.18 591.34 o -3 8 0 7317.06 7586.60 139.37 o -2 8 0 1393.02 1491.55 49.85 o -1 8 0 8196.97 8332.76 153.64 o 0 8 0 2005.43 1956.59 92.74 o 1 8 0 3483.44 3514.79 85.12 o 2 8 0 15615.47 16022.37 319.93 o 3 8 0 3008.55 3314.31 188.76 o 4 8 0 3414.75 3730.17 211.61 o 5 8 0 7558.22 7478.77 331.06 o 6 8 0 2182.78 2711.17 190.97 o 7 8 0 642.26 614.20 112.81 o -4 9 0 967.20 1077.70 45.96 o -3 9 0 13851.46 14270.53 237.60 o -2 9 0 4537.69 4569.43 101.82 o -1 9 0 3459.92 3515.06 85.96 o 0 9 0 13559.07 13520.06 230.07 o 1 9 0 4767.07 5619.96 249.22 o 2 9 0 567.86 660.65 101.01 o 3 9 0 4513.05 5096.45 255.85 o 4 9 0 388.15 267.65 77.42 o 5 9 0 1616.51 1580.11 160.74 o 6 9 0 2976.28 3207.40 221.94 o 7 9 0 859.39 962.22 148.94 o -5 10 0 17266.79 16924.01 489.59 o -4 10 0 4910.74 5121.06 143.78 o -3 10 0 1614.78 1724.17 73.11 o -2 10 0 15675.93 15871.94 325.86 o -1 10 0 4599.85 4794.10 133.91 o 0 10 0 3896.77 3977.18 211.61 o 1 10 0 6984.48 6368.35 289.03 o 2 10 0 1165.56 1379.55 143.04 o 3 10 0 1237.09 1229.87 142.31 o 4 10 0 3347.66 3711.74 235.95 o 5 10 0 727.73 735.12 128.30 o 6 10 0 32.62 60.46 60.46 o 7 10 0 921.30 746.92 138.62 o -5 11 0 1902.04 2068.06 86.09 o -4 11 0 7285.98 6930.55 184.64 o -3 11 0 2986.79 3007.13 176.22 o -2 11 0 649.30 766.08 52.37 o -1 11 0 6996.89 6930.20 297.88 o 0 11 0 1084.97 1042.59 123.13 o 1 11 0 1464.00 1336.79 141.57 o 2 11 0 2356.04 2182.51 176.96 o 3 11 0 715.01 782.31 126.08 o 4 11 0 206.48 339.17 95.12 o 5 11 0 1994.99 2303.43 216.04 o 6 11 0 526.89 406.27 104.70 o -6 12 0 9751.92 9779.99 336.96 o -5 12 0 541.24 690.68 99.54 o -4 12 0 3469.02 3385.09 118.03 o -3 12 0 4438.12 4455.60 164.06 o -2 12 0 1123.52 1098.63 122.40 o -1 12 0 1502.79 1655.31 152.63 o 0 12 0 1713.49 1540.29 154.10 o 1 12 0 251.39 160.00 68.57 o 2 12 0 181.57 171.80 78.16 o 3 12 0 2883.05 2693.48 215.30 o 4 12 0 450.45 483.69 118.71 o 5 12 0 476.66 457.15 120.19 o 6 12 0 1317.25 1332.36 186.55 o -6 13 0 4395.86 4527.04 200.92 o -5 13 0 7516.03 7332.17 199.66 o -4 13 0 395.25 368.71 46.86 o -3 13 0 1275.34 1221.76 128.30 o -2 13 0 2358.30 2557.81 181.38 o -1 13 0 278.45 194.66 70.78 o 0 13 0 40.94 91.43 61.94 o 1 13 0 2678.32 2833.57 213.83 o 2 13 0 1641.86 1793.93 193.18 o 3 13 0 512.69 714.48 140.09 o 4 13 0 1759.01 2312.28 230.05 o 5 13 0 200.36 331.06 113.55 o -7 14 0 10967.08 11044.52 387.84 o -6 14 0 2197.47 2213.70 103.06 o -5 14 0 1595.09 1455.08 99.54 o -4 14 0 3361.11 3373.30 204.24 o -3 14 0 718.83 830.97 119.45 o -2 14 0 161.61 208.67 75.21 o -1 14 0 2706.87 2625.64 203.50 o 0 14 0 2247.10 2489.97 204.24 o 1 14 0 71.90 83.32 72.26 o 2 14 0 1938.98 1755.59 202.77 o 3 14 0 205.23 39.82 74.47 o 4 14 0 279.42 259.54 102.49 o -7 15 0 658.09 671.50 67.50 o -6 15 0 2975.17 2791.91 120.10 o -5 15 0 726.58 873.74 117.24 o -4 15 0 221.40 263.97 79.63 o -3 15 0 2880.45 2766.47 201.29 o -2 15 0 1657.49 1608.12 171.06 o -1 15 0 62.92 -35.39 53.09 o 0 15 0 1540.88 1465.82 182.86 o 1 15 0 173.64 286.09 100.28 o 2 15 0 471.77 507.29 123.87 o -8 16 0 1603.53 1827.11 142.31 o -7 16 0 866.31 942.78 78.21 o -6 16 0 38.28 29.49 51.61 o -5 16 0 1944.16 1913.38 172.54 o -4 16 0 437.97 355.39 92.90 o -3 16 0 507.33 550.05 112.07 o -2 16 0 1936.74 1807.94 189.49 o -1 16 0 180.50 47.93 75.21 o 0 16 0 308.28 128.30 81.11 o -8 17 0 121.52 230.64 63.78 o -7 17 0 918.67 605.35 105.44 o -6 17 0 503.21 609.04 109.13 o -5 17 0 476.78 348.76 92.90 o -4 17 0 1748.26 1533.65 171.06 o -3 17 0 199.76 146.73 84.06 o -2 17 0 468.56 471.89 114.29 o -9 18 0 944.76 936.41 119.45 o -8 18 0 67.30 82.58 60.46 o -7 18 0 394.91 312.63 89.22 o -6 18 0 1296.76 1420.10 160.00 o -5 18 0 191.38 73.73 70.05 o -4 18 0 279.21 443.87 110.60 o -5 3 1 25557.66 26256.83 488.62 o -4 3 1 13874.14 14647.69 272.39 o 1 3 1 7136.25 7574.67 157.71 o 2 3 1 7168.41 7692.03 131.04 o 3 3 1 987.91 1027.99 52.89 o -7 4 1 2205.03 2353.07 64.67 o -6 4 1 288.56 370.86 21.18 o -5 4 1 2292.59 2133.43 55.64 o -4 4 1 6920.78 7213.12 151.22 o -3 4 1 13733.86 14385.38 379.73 o -1 4 1 7189.54 7576.95 200.55 o 0 4 1 288.86 427.38 29.20 o 1 4 1 81.99 94.00 20.07 o 2 4 1 4012.71 4141.52 74.21 o 3 4 1 4743.40 4905.36 102.20 o 4 4 1 7865.43 7840.98 125.27 o -9 5 1 15.11 147.88 18.15 o -8 5 1 809.88 871.77 40.23 o -7 5 1 2028.72 2077.98 76.95 o -6 5 1 799.05 902.62 31.08 o -5 5 1 1923.89 2179.05 70.85 o -4 5 1 2358.06 2274.16 139.36 o -3 5 1 25626.15 26395.08 459.56 o -2 5 1 7009.45 7545.98 160.74 o -1 5 1 65.24 112.67 14.46 o 0 5 1 5774.03 5706.84 103.39 o 1 5 1 260.06 346.16 39.88 o 2 5 1 1510.95 1572.06 43.28 o 3 5 1 539.20 515.76 36.93 o 4 5 1 9430.29 9148.90 172.72 o 5 5 1 6177.56 6274.57 137.66 o -11 6 1 1301.84 1377.45 121.29 o -10 6 1 1740.86 1637.76 85.50 o -9 6 1 71.42 114.52 36.38 o -8 6 1 2503.41 2471.14 63.77 o -7 6 1 1866.36 1843.37 44.28 o -6 6 1 5466.50 5257.53 98.51 o -5 6 1 742.44 753.10 29.89 o -4 6 1 293.76 401.55 30.52 o -3 6 1 996.08 1036.21 45.36 o -2 6 1 3926.36 3999.61 82.74 o -1 6 1 234.07 324.23 22.32 o 0 6 1 42.77 99.06 19.87 o 1 6 1 1543.37 1550.54 42.57 o 2 6 1 2203.70 2315.86 56.19 o 3 6 1 1569.13 1620.47 55.11 o 4 6 1 2460.72 2449.65 127.27 o 5 6 1 1341.37 1390.53 59.73 o 6 6 1 752.88 748.14 83.32 o -13 7 1 1400.15 1244.29 94.60 o -12 7 1 1632.62 1699.98 95.86 o -11 7 1 528.88 585.95 62.17 o -10 7 1 2303.65 2292.52 67.80 o -9 7 1 1182.29 1123.18 43.85 o -8 7 1 2350.50 2321.38 60.69 o -7 7 1 387.73 428.14 34.35 o -6 7 1 1922.78 2013.68 53.40 o -5 7 1 2012.98 2119.94 57.90 o -4 7 1 2281.77 2391.03 60.74 o -3 7 1 4764.67 5054.43 172.22 o -2 7 1 1534.99 1624.98 65.15 o -1 7 1 1535.15 1627.72 49.75 o 0 7 1 281.82 294.48 23.78 o 1 7 1 638.01 681.33 30.50 o 2 7 1 1202.57 1138.71 69.23 o 3 7 1 772.34 772.26 41.61 o 4 7 1 456.70 568.11 62.65 o 5 7 1 1143.00 1014.51 97.33 o 6 7 1 1736.83 1848.91 109.18 o 7 7 1 112.99 155.75 46.82 o -15 8 1 322.47 248.48 82.58 o -14 8 1 632.62 717.43 116.50 o -13 8 1 572.70 524.98 97.33 o -12 8 1 306.61 294.93 73.00 o -11 8 1 566.84 647.38 96.59 o -10 8 1 434.91 432.08 78.16 o -9 8 1 363.24 422.62 30.81 o -8 8 1 9.14 34.33 14.00 o -7 8 1 2324.39 2442.07 63.92 o -6 8 1 2530.37 2531.91 66.06 o -5 8 1 778.03 769.79 36.98 o -4 8 1 7874.52 7786.89 177.00 o -3 8 1 557.93 622.05 34.87 o -2 8 1 2193.45 2270.66 88.21 o -1 8 1 600.59 657.21 35.24 o 0 8 1 800.16 843.79 42.30 o 1 8 1 1067.94 1202.11 49.59 o 2 8 1 566.30 635.83 42.52 o 3 8 1 1592.88 1703.01 107.28 o 4 8 1 825.81 842.77 109.86 o 5 8 1 106.71 120.19 54.56 o 6 8 1 1149.90 1186.37 141.57 o 7 8 1 1803.76 1719.46 171.06 o -16 9 1 222.92 342.86 101.75 o -15 9 1 159.93 53.09 58.25 o -14 9 1 21.52 84.79 61.20 o -13 9 1 776.91 714.48 116.50 o -12 9 1 1343.94 1487.94 141.57 o -11 9 1 2455.46 2419.19 167.37 o -10 9 1 3151.70 3484.64 193.18 o -9 9 1 145.63 168.70 21.88 o -8 9 1 371.17 377.33 28.47 o -7 9 1 1197.22 1131.07 61.00 o -6 9 1 70.81 60.50 18.95 o -5 9 1 14.75 179.33 27.07 o -4 9 1 9395.67 9187.20 168.13 o -3 9 1 1581.51 1545.59 110.56 o -2 9 1 1206.90 1212.94 48.03 o -1 9 1 1048.02 1154.59 47.91 o 0 9 1 204.10 193.93 37.02 o 1 9 1 38.30 36.17 30.06 o 2 9 1 1387.17 1442.96 133.46 o 3 9 1 332.52 328.11 77.42 o 4 9 1 430.46 572.17 105.44 o 5 9 1 2651.73 2919.84 204.98 o 6 9 1 490.09 350.23 95.12 o 7 9 1 38.97 122.40 71.52 o -17 10 1 212.97 44.24 70.05 o -16 10 1 167.70 255.12 87.01 o -15 10 1 40.58 -39.08 45.71 o -14 10 1 179.00 247.74 79.63 o -13 10 1 26.10 58.25 48.66 o -12 10 1 1643.94 1816.79 159.26 o -11 10 1 2870.05 3202.24 193.18 o -10 10 1 2200.89 2310.07 156.31 o -9 10 1 3109.51 3238.12 100.65 o -8 10 1 444.82 505.79 42.39 o -7 10 1 2294.84 2278.06 103.60 o -6 10 1 1694.88 1625.04 72.64 o -5 10 1 6189.17 6188.95 131.24 o -4 10 1 2427.79 2350.64 72.10 o -3 10 1 771.92 863.51 44.56 o -2 10 1 558.19 581.29 38.31 o -1 10 1 40.11 87.11 21.52 o 0 10 1 5798.89 6147.08 182.02 o 1 10 1 558.43 592.08 98.80 o 2 10 1 363.95 454.93 89.95 o 3 10 1 28.95 22.12 49.40 o 4 10 1 55.95 109.86 62.67 o 5 10 1 152.51 184.33 79.63 o 6 10 1 363.80 474.11 115.02 o 7 10 1 48.79 -2.95 64.15 o -17 11 1 78.04 61.94 69.31 o -16 11 1 158.47 132.72 81.11 o -15 11 1 42.79 75.95 62.67 o -14 11 1 474.87 451.99 104.70 o -13 11 1 384.88 494.75 103.96 o -12 11 1 339.17 527.19 100.28 o -11 11 1 1738.66 1808.68 145.25 o -10 11 1 2855.15 2909.52 180.65 o -9 11 1 2493.16 2476.51 89.99 o -8 11 1 543.34 603.45 48.97 o -7 11 1 563.45 618.95 50.78 o -6 11 1 1266.62 1312.65 69.48 o -5 11 1 1310.15 1365.93 70.09 o -4 11 1 461.70 452.45 46.09 o -3 11 1 1622.33 1680.03 76.18 o -2 11 1 1452.97 1412.25 70.65 o -1 11 1 560.54 582.49 92.90 o 0 11 1 73.36 153.37 59.72 o 1 11 1 1121.45 1114.11 133.46 o 2 11 1 8.09 25.07 46.45 o 3 11 1 366.20 321.48 90.69 o 4 11 1 1764.80 1956.88 190.23 o 5 11 1 26.36 40.55 60.46 o 6 11 1 73.78 -8.85 58.25 o -18 12 1 82.24 85.53 80.37 o -17 12 1 94.51 131.98 82.58 o -16 12 1 712.29 989.50 157.79 o -15 12 1 671.54 849.41 137.14 o -14 12 1 455.47 645.90 122.40 o -13 12 1 103.63 190.97 73.73 o -12 12 1 13.62 41.29 47.19 o -11 12 1 329.22 300.09 73.73 o -10 12 1 1610.20 1659.74 145.99 o -9 12 1 1304.92 1264.56 69.13 o -8 12 1 320.65 372.10 43.92 o -7 12 1 1638.66 1631.60 133.09 o -6 12 1 760.61 685.18 83.69 o -5 12 1 1171.96 1129.64 69.72 o -4 12 1 861.62 908.79 62.88 o -3 12 1 334.85 379.71 44.04 o -2 12 1 369.28 376.04 81.11 o -1 12 1 1092.82 1179.73 131.98 o 0 12 1 25.77 18.43 40.55 o 1 12 1 2.01 -5.90 39.08 o 2 12 1 706.74 819.18 139.36 o 3 12 1 164.88 174.01 78.89 o 4 12 1 625.91 808.12 143.78 o 5 12 1 75.00 47.19 65.62 o 6 12 1 23.57 -3.69 74.47 o -18 13 1 295.13 126.82 89.22 o -17 13 1 158.60 110.60 85.53 o -16 13 1 225.87 247.01 92.90 o -15 13 1 623.64 491.06 115.02 o -14 13 1 246.86 434.29 101.75 o -13 13 1 96.21 120.19 66.36 o -12 13 1 105.40 -19.91 39.08 o -11 13 1 387.38 143.04 61.20 o -10 13 1 27.04 47.93 48.66 o -9 13 1 796.26 758.37 102.86 o -8 13 1 588.68 577.07 55.62 o -7 13 1 1416.57 1510.92 142.67 o -6 13 1 1768.55 1790.26 88.04 o -5 13 1 97.75 85.14 49.40 o -4 13 1 435.05 475.72 50.49 o -3 13 1 22.68 93.64 53.83 o -2 13 1 7.42 -28.76 37.60 o -1 13 1 3.04 -25.07 39.82 o 0 13 1 1547.47 1625.82 168.85 o 1 13 1 142.33 90.69 69.31 o 2 13 1 236.76 103.96 72.26 o 3 13 1 564.89 501.39 119.45 o 4 13 1 7.23 70.78 78.89 o 5 13 1 50.30 57.51 73.73 o -18 14 1 16.20 129.03 95.12 o -17 14 1 592.68 705.63 146.73 o -16 14 1 153.64 89.95 76.68 o -15 14 1 251.77 301.57 97.33 o -14 14 1 0.39 11.06 52.35 o -13 14 1 249.64 348.02 94.38 o -12 14 1 448.94 442.40 98.80 o -11 14 1 467.22 502.86 97.33 o -10 14 1 164.69 157.05 58.99 o -9 14 1 21.61 60.09 32.06 o -8 14 1 606.80 475.67 56.05 o -7 14 1 105.57 93.40 35.64 o -6 14 1 1123.43 1090.96 76.08 o -5 14 1 2664.41 2810.22 115.78 o -4 14 1 64.17 38.34 55.30 o -3 14 1 354.91 440.19 93.64 o -2 14 1 724.82 693.83 115.76 o -1 14 1 135.13 40.55 59.72 o 0 14 1 385.86 478.53 109.86 o 1 14 1 503.07 589.87 128.30 o 2 14 1 147.68 125.35 78.89 o 3 14 1 46.61 17.70 75.95 o 4 14 1 704.72 780.84 160.00 o -17 15 1 146.18 115.02 82.58 o -16 15 1 712.95 756.50 143.78 o -15 15 1 2.13 3.69 56.04 o -14 15 1 255.85 302.31 96.59 o -13 15 1 657.07 730.70 123.87 o -12 15 1 689.77 791.16 125.35 o -11 15 1 49.62 14.75 47.19 o -10 15 1 38.29 90.69 55.30 o -9 15 1 154.14 121.57 38.71 o -8 15 1 307.33 408.95 56.31 o -7 15 1 1799.37 1922.21 106.18 o -6 15 1 493.71 420.71 81.84 o -5 15 1 145.80 113.55 57.51 o -4 15 1 1773.99 1759.28 162.21 o -3 15 1 164.47 205.72 78.16 o -2 15 1 246.08 154.10 75.21 o -1 15 1 513.90 734.38 132.72 o 0 15 1 637.74 743.97 136.41 o 1 15 1 22.77 157.79 84.79 o 2 15 1 380.92 297.15 108.39 o -16 16 1 2.04 -50.14 50.14 o -15 16 1 707.10 716.69 136.41 o -14 16 1 156.22 113.55 75.21 o -13 16 1 233.47 182.12 78.89 o -12 16 1 736.52 833.19 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