#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206695.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_2206695_Fobs loop_ _publ_author_name 'Bai, Xiuli' 'Lu, Ying' 'Wang, Enbo' _publ_section_title ; [Cd(phen)~2~{MoO~4~}]·H~2~O, a one-dimensional coordination polymer with bridging molybdate groups ; _journal_coeditor_code HB6246 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1840 _journal_page_last m1842 _journal_volume 61 _journal_year 2005 _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 101.614 _cell_angle_gamma 90.000 _cell_length_a 13.9011 _cell_length_b 15.3703 _cell_length_c 10.7419 _exptl_crystal_F_000 1280.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file hb6246Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' www in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 597.04 _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 3 0 0 77400.21 72482.36 2895.28 o 4 0 0 8324.48 8193.47 533.72 o 5 0 0 44603.15 44948.76 1304.67 o 6 0 0 1082.13 1159.93 62.37 o 7 0 0 11169.32 11584.49 363.04 o 8 0 0 798.63 907.34 58.77 o 9 0 0 67.69 56.74 18.76 o 10 0 0 7194.15 7694.39 236.05 o 11 0 0 1607.06 1635.71 82.07 o 12 0 0 11025.53 11680.65 452.94 o 13 0 0 4013.28 4045.57 282.64 o 14 0 0 5230.53 5689.28 229.56 o 15 0 0 8500.19 10019.48 1351.51 o 16 0 0 38.18 183.64 109.04 o 2 1 0 5045.55 4983.26 96.32 o 3 1 0 14955.21 14728.13 283.74 o 4 1 0 15560.74 14854.15 291.95 o 5 1 0 5315.60 5650.78 162.73 o 6 1 0 14352.14 15258.39 392.89 o 7 1 0 203.00 177.67 22.60 o 8 1 0 720.56 817.20 54.12 o 9 1 0 408.67 397.33 24.89 o 10 1 0 743.57 757.54 34.36 o 11 1 0 3242.83 3273.81 93.12 o 12 1 0 830.16 866.11 44.56 o 13 1 0 4031.46 4177.08 235.25 o 14 1 0 3837.87 4073.64 154.20 o 15 1 0 1547.70 1607.61 98.78 o 16 1 0 4966.73 4834.12 249.74 o 1 2 0 1142.89 1198.16 41.86 o 2 2 0 4560.01 4596.79 119.72 o 3 2 0 2607.98 2638.03 78.93 o 4 2 0 162.35 184.25 17.37 o 5 2 0 1598.20 1735.11 50.98 o 6 2 0 53.16 48.05 17.90 o 7 2 0 807.86 783.37 34.77 o 8 2 0 367.44 391.17 40.55 o 9 2 0 106.75 117.53 25.40 o 10 2 0 16.85 44.63 22.93 o 11 2 0 3.84 22.19 23.83 o 12 2 0 178.78 133.96 49.05 o 13 2 0 138.68 291.43 128.21 o 14 2 0 65.21 118.34 39.49 o 15 2 0 188.27 243.21 53.72 o 16 2 0 0.49 1883.84 1245.34 o 17 2 0 117.27 194.10 70.03 o 1 3 0 11391.66 10941.23 241.20 o 2 3 0 4232.43 3741.32 112.39 o 3 3 0 1139.98 1106.98 50.25 o 4 3 0 1549.43 1280.73 48.35 o 5 3 0 1369.48 1397.38 53.95 o 6 3 0 1663.18 1758.83 58.76 o 7 3 0 170.69 157.99 30.11 o 8 3 0 33.41 57.95 24.25 o 9 3 0 235.66 226.69 52.25 o 10 3 0 468.54 3510.17 2083.22 o 11 3 0 235.91 262.99 74.16 o 12 3 0 32.21 70.65 31.21 o 13 3 0 2577.79 2712.39 484.44 o 14 3 0 905.55 937.25 88.32 o 15 3 0 1469.43 1477.02 75.30 o 16 3 0 1941.70 1971.19 187.10 o 17 3 0 81.36 416.38 520.81 o 0 4 0 356455.97 323699.63 10616.97 o 1 4 0 4711.07 5627.83 164.46 o 2 4 0 5641.61 4652.67 136.51 o 3 4 0 21621.21 20795.96 456.23 o 4 4 0 59.32 82.01 46.55 o 5 4 0 13460.87 13203.42 310.77 o 6 4 0 392.03 368.58 32.51 o 7 4 0 1117.57 1176.11 46.34 o 8 4 0 33.68 75.09 24.28 o 9 4 0 2850.21 2808.54 96.10 o 10 4 0 8020.67 8025.32 250.50 o 11 4 0 333.81 1575.64 608.32 o 12 4 0 11526.47 11549.24 363.32 o 13 4 0 3217.66 3252.66 154.22 o 14 4 0 4589.50 4622.96 149.73 o 15 4 0 6737.98 6523.12 196.60 o 16 4 0 34.53 162.27 159.90 o 17 4 0 7310.23 7797.51 314.91 o 1 5 0 71075.09 66968.08 1390.23 o 2 5 0 5423.74 4903.70 128.68 o 3 5 0 11631.16 10805.75 256.15 o 4 5 0 17406.13 16593.04 376.19 o 5 5 0 1669.44 1741.89 56.50 o 6 5 0 11086.75 11040.96 248.81 o 7 5 0 466.10 447.43 36.63 o 8 5 0 167.32 183.29 30.82 o 9 5 0 208.26 206.37 31.85 o 10 5 0 156.80 206.96 33.01 o 11 5 0 8509.00 8450.23 270.46 o 12 5 0 1377.38 1555.83 309.90 o 13 5 0 5575.56 5734.48 256.64 o 14 5 0 5315.54 4572.11 199.10 o 15 5 0 1697.67 1612.36 85.93 o 16 5 0 6619.78 6179.77 231.33 o 17 5 0 134.15 1529.07 257.60 o 0 6 0 37800.20 38218.23 1192.26 o 1 6 0 3719.13 3693.09 110.70 o 2 6 0 17210.36 17537.64 393.22 o 3 6 0 6874.77 6860.27 180.23 o 4 6 0 5311.99 5398.93 151.63 o 5 6 0 6444.28 6599.30 181.62 o 6 6 0 1984.13 1887.06 79.62 o 7 6 0 1869.14 1790.71 61.41 o 8 6 0 67.38 78.23 33.99 o 9 6 0 960.79 962.03 53.20 o 10 6 0 555.77 566.21 43.06 o 11 6 0 454.88 428.00 44.41 o 12 6 0 2073.10 1928.88 127.69 o 13 6 0 1550.05 2415.40 1195.13 o 14 6 0 832.89 897.55 97.08 o 15 6 0 1916.96 1681.32 125.54 o 16 6 0 12.43 52.17 70.34 o 1 7 0 963.61 1057.66 52.51 o 2 7 0 2875.54 2923.76 90.34 o 3 7 0 310.21 353.55 44.80 o 4 7 0 7.34 18.01 37.00 o 5 7 0 36.09 57.65 47.26 o 6 7 0 8.60 26.03 27.58 o 7 7 0 1475.51 1453.44 59.55 o 8 7 0 41.86 64.14 35.95 o 9 7 0 376.19 389.88 46.23 o 10 7 0 318.78 337.11 44.20 o 11 7 0 7.95 8.20 33.85 o 12 7 0 234.97 228.24 29.64 o 13 7 0 210.13 223.82 117.68 o 14 7 0 7.49 31.71 120.71 o 15 7 0 358.85 479.38 142.95 o 16 7 0 57.37 37.50 69.73 o 0 8 0 98359.81 100452.49 2968.95 o 1 8 0 3.09 535.44 173.95 o 2 8 0 1267.75 950.65 57.59 o 3 8 0 7823.46 7522.78 207.37 o 4 8 0 44.70 116.51 38.79 o 5 8 0 7099.28 6787.52 184.07 o 6 8 0 1011.53 970.78 59.49 o 7 8 0 520.02 490.96 50.55 o 8 8 0 136.47 157.74 43.20 o 9 8 0 697.97 716.15 56.87 o 10 8 0 2171.52 2190.48 84.36 o 11 8 0 259.79 276.74 42.23 o 12 8 0 3209.37 2974.99 119.51 o 13 8 0 1300.13 1126.34 77.46 o 14 8 0 1249.32 1230.25 163.75 o 15 8 0 2713.68 2388.63 305.60 o 16 8 0 25.87 175.48 141.97 o 1 9 0 42812.16 40985.96 1103.35 o 2 9 0 2435.61 2329.69 149.52 o 3 9 0 10965.76 10808.09 286.66 o 4 9 0 12251.29 11874.06 290.28 o 5 9 0 1317.02 1404.51 81.86 o 6 9 0 6455.72 6401.64 184.18 o 7 9 0 11.59 35.00 30.99 o 8 9 0 342.33 366.24 43.84 o 9 9 0 1011.69 965.98 58.87 o 10 9 0 42.09 92.52 44.50 o 11 9 0 3519.28 3376.59 125.42 o 12 9 0 243.06 267.08 52.37 o 13 9 0 6011.84 5736.48 186.39 o 14 9 0 4737.91 4517.60 271.95 o 15 9 0 1335.10 1410.09 331.42 o 0 10 0 23672.02 23691.93 1037.31 o 1 10 0 662.59 1156.05 117.31 o 2 10 0 21593.63 22029.57 513.60 o 3 10 0 5131.70 5417.59 164.88 o 4 10 0 6518.13 6495.25 188.41 o 5 10 0 5154.90 5235.33 164.23 o 6 10 0 2185.03 2080.79 89.63 o 7 10 0 803.19 523.00 136.93 o 8 10 0 270.96 275.93 42.42 o 9 10 0 40.93 58.92 47.66 o 10 10 0 5025.04 5075.45 157.29 o 11 10 0 368.34 394.54 66.65 o 12 10 0 8369.68 8167.27 228.78 o 13 10 0 4677.79 4324.04 150.64 o 14 10 0 1823.81 1887.38 137.41 o 15 10 0 3888.83 3697.31 243.75 o 1 11 0 2178.11 2113.84 97.80 o 2 11 0 21.24 30.15 50.33 o 3 11 0 1089.76 1086.35 70.83 o 4 11 0 710.09 815.83 99.79 o 5 11 0 347.79 356.79 61.66 o 6 11 0 552.97 607.98 66.52 o 7 11 0 1260.53 1184.33 79.42 o 8 11 0 760.34 788.83 68.62 o 9 11 0 4.37 11.35 37.30 o 10 11 0 156.57 167.20 55.15 o 11 11 0 725.84 749.03 70.81 o 12 11 0 1454.54 1395.11 83.88 o 13 11 0 82.63 121.64 34.47 o 14 11 0 243.21 289.94 94.06 o 0 12 0 18325.74 18094.54 656.95 o 1 12 0 0.62 401.93 114.67 o 2 12 0 521.70 520.53 65.56 o 3 12 0 2430.72 2275.95 107.54 o 4 12 0 7.58 28.63 79.99 o 5 12 0 2221.31 2273.28 130.98 o 6 12 0 1278.96 1257.59 88.41 o 7 12 0 12.41 20.96 60.07 o 8 12 0 1262.59 1314.16 88.86 o 9 12 0 2295.55 2261.12 95.01 o 10 12 0 1247.36 1292.97 87.12 o 11 12 0 117.01 167.49 60.87 o 12 12 0 2232.56 2105.57 96.92 o 13 12 0 499.92 479.85 65.01 o 14 12 0 327.69 293.56 122.33 o 1 13 0 16003.22 16129.15 413.28 o 2 13 0 1397.96 1879.45 149.52 o 3 13 0 3529.77 3652.36 148.49 o 4 13 0 6004.71 6201.05 207.84 o 5 13 0 113.81 178.86 82.06 o 6 13 0 2757.34 2696.39 143.69 o 7 13 0 148.78 193.54 72.90 o 8 13 0 563.35 571.00 56.11 o 9 13 0 7.64 10.28 51.60 o 10 13 0 174.57 192.87 75.71 o 11 13 0 2025.45 1849.72 103.80 o 12 13 0 412.46 402.03 74.64 o 13 13 0 1731.45 1628.50 112.59 o 0 14 0 13712.54 14184.11 544.67 o 1 14 0 506.84 1194.16 250.99 o 2 14 0 13050.59 13096.57 423.28 o 3 14 0 4595.59 5112.08 227.79 o 4 14 0 2414.06 2500.83 141.99 o 5 14 0 3826.00 4025.58 166.27 o 6 14 0 587.39 594.34 82.35 o 7 14 0 747.49 685.70 110.10 o 8 14 0 211.08 231.63 51.58 o 9 14 0 140.62 165.34 52.68 o 10 14 0 1580.65 1464.45 103.50 o 11 14 0 453.30 464.84 59.50 o 12 14 0 2928.10 2941.84 139.54 o 1 15 0 7088.84 7084.06 243.89 o 2 15 0 1417.57 1555.46 124.90 o 3 15 0 1341.94 1493.19 108.27 o 4 15 0 1003.11 1013.56 115.67 o 5 15 0 657.02 654.36 116.93 o 6 15 0 571.43 541.78 100.90 o 7 15 0 1340.70 1302.16 122.62 o 8 15 0 414.59 446.94 72.93 o 9 15 0 449.20 458.21 67.33 o 10 15 0 568.06 642.94 80.27 o 11 15 0 807.44 818.09 88.05 o 0 16 0 792.45 668.64 100.85 o 1 16 0 23.30 41.65 58.77 o 2 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