#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219666.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_2219666_Fobs loop_ _publ_author_name 'Schutte, Marietjie' 'Visser, Hendrik G.' _publ_section_title ; Aquatricarbonyl(4-carboxypyridine-2-carboxylato-\k^2^N,O^2^)rhenium(I) ; _journal_coeditor_code NG2479 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1226 _journal_page_last m1227 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.799 _cell_angle_beta 107.943 _cell_angle_gamma 111.346 _cell_length_a 9.5024 _cell_length_b 12.4254 _cell_length_c 12.4889 _exptl_crystal_F_000 630.00 _reflns_d_resolution_high 0.7489 _[local]_cod_data_source_file ng2479Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 8fmasc3_0m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 546.08 _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 17402.94 18100.40 386.37 o 2 0 0 3979.76 4068.77 105.49 o 3 0 0 7676.65 7290.78 205.46 o 4 0 0 615.16 599.84 39.30 o 5 0 0 190.62 201.55 27.43 o 6 0 0 19441.21 19590.50 566.06 o 7 0 0 21060.59 21166.87 619.24 o 8 0 0 1663.65 1448.88 114.68 o 9 0 0 6708.95 6899.17 306.29 o 10 0 0 8899.72 9492.33 543.31 o -11 1 0 2154.45 1823.53 193.59 o -10 1 0 1119.00 983.58 134.27 o -9 1 0 18691.73 19434.29 958.60 o -8 1 0 16583.39 15910.79 680.70 o -7 1 0 134.80 110.01 33.92 o -6 1 0 5139.21 5105.16 334.11 o -5 1 0 150.39 125.58 21.51 o -4 1 0 3496.77 4663.01 187.32 o -3 1 0 12956.72 12764.26 627.62 o -2 1 0 51956.63 52239.02 2554.19 o -1 1 0 34072.84 29775.93 1505.03 o 0 1 0 2754.90 1999.53 77.18 o 1 1 0 77547.84 78015.74 1600.26 o 2 1 0 22478.76 23446.26 453.36 o 3 1 0 1669.99 1820.33 52.37 o 4 1 0 389.84 493.11 32.81 o 5 1 0 1583.87 1631.09 93.93 o 6 1 0 1578.26 1621.93 123.97 o 7 1 0 6829.45 7154.95 323.18 o 8 1 0 24352.77 24101.89 878.59 o 9 1 0 4158.40 4519.58 345.03 o 10 1 0 1917.76 2032.73 221.70 o -11 2 0 4939.73 4917.90 318.49 o -10 2 0 11109.75 10869.34 571.41 o -9 2 0 0.39 65.57 59.33 o -8 2 0 12494.18 12691.65 456.02 o -7 2 0 16305.88 17163.03 588.91 o -6 2 0 268.03 287.27 65.57 o -5 2 0 9.13 15.61 21.86 o -3 2 0 11761.39 12424.33 624.50 o -2 2 0 2501.20 2744.48 112.41 o -1 2 0 58386.18 58939.46 1033.51 o 0 2 0 69446.26 71937.03 1356.13 o 1 2 0 316.48 320.21 19.32 o 2 2 0 11386.26 11035.87 227.83 o 3 2 0 5442.98 5468.86 142.12 o 4 2 0 100.21 75.88 25.04 o 5 2 0 3686.56 3726.66 177.12 o 6 2 0 11215.68 11731.12 375.72 o 7 2 0 5620.70 5759.17 352.84 o 8 2 0 1508.80 1497.99 162.37 o 9 2 0 10688.85 11141.00 588.59 o -11 3 0 4.82 46.84 68.69 o -10 3 0 8857.85 8899.06 465.25 o -9 3 0 14045.64 13470.36 658.84 o -8 3 0 650.48 471.49 81.18 o -7 3 0 7106.60 7134.86 399.68 o -6 3 0 9471.90 9701.53 515.21 o -5 3 0 23.38 118.65 34.35 o -4 3 0 4189.71 3375.40 206.08 o -3 3 0 14069.55 15006.86 467.37 o -2 3 0 10651.31 10459.96 191.32 o -1 3 0 1463.30 1524.67 40.84 o 0 3 0 21230.20 20972.14 410.40 o 1 3 0 29391.58 30114.36 585.82 o 2 3 0 540.06 576.26 31.98 o 3 3 0 2991.67 2929.20 94.60 o 4 3 0 1470.10 1523.46 76.41 o 5 3 0 2826.18 2745.14 114.10 o 6 3 0 1611.52 1569.75 199.84 o 7 3 0 15236.62 14452.12 570.28 o 8 3 0 6213.42 6371.74 315.70 o 9 3 0 772.55 919.04 136.40 o -11 4 0 6936.73 6607.16 362.21 o -8 4 0 13997.57 11937.22 646.35 o -7 4 0 2714.63 1989.02 159.25 o -6 4 0 4526.35 2713.43 190.47 o -4 4 0 6107.10 6633.98 162.51 o -3 4 0 6.80 16.23 9.17 o -2 4 0 19265.97 19623.13 330.03 o -1 4 0 16778.92 16506.82 314.77 o 0 4 0 55.84 38.13 17.63 o 1 4 0 24536.16 24366.22 485.70 o 2 4 0 10170.34 9737.85 239.46 o 3 4 0 561.31 585.85 50.59 o 4 4 0 189.53 109.38 61.27 o 5 4 0 6496.57 6349.98 235.72 o 6 4 0 5397.10 5419.06 279.46 o 7 4 0 633.26 611.06 248.24 o 8 4 0 5124.04 5507.20 299.22 o 9 4 0 8062.52 7974.80 524.58 o -7 5 0 18064.60 19499.86 783.74 o -6 5 0 2796.39 2960.11 153.00 o -5 5 0 118.31 135.61 18.08 o -4 5 0 1682.93 1646.93 83.82 o -3 5 0 23246.53 23952.01 402.01 o -2 5 0 2284.97 2360.48 68.64 o -1 5 0 40299.69 41850.63 879.05 o 0 5 0 41270.11 41540.00 808.17 o 1 5 0 4316.97 4366.61 128.54 o 2 5 0 5549.35 5569.43 176.31 o 3 5 0 850.59 897.06 64.46 o 4 5 0 3210.14 3150.08 159.54 o 5 5 0 326.10 311.52 71.02 o 6 5 0 9382.55 8169.02 1422.29 o 7 5 0 10654.93 10740.21 475.22 o 8 5 0 8.13 37.47 118.65 o -8 6 0 5906.81 6170.01 284.15 o -7 6 0 8.41 -6.24 34.35 o -6 6 0 3741.84 3771.95 190.47 o -5 6 0 335.93 314.01 22.51 o -4 6 0 1394.46 1423.63 48.13 o -3 6 0 14183.17 14347.56 271.79 o -2 6 0 45072.36 43836.07 1031.76 o -1 6 0 9151.21 8822.23 238.97 o 0 6 0 3650.66 3455.35 119.56 o 1 6 0 21524.18 20900.92 615.36 o 2 6 0 1625.48 1604.18 99.17 o 3 6 0 485.97 512.98 70.86 o 4 6 0 649.39 720.30 76.66 o 5 6 0 3547.78 3466.89 208.05 o 6 6 0 431.56 295.59 104.60 o 7 6 0 5474.75 5297.83 303.70 o -8 7 0 16412.74 16196.28 665.09 o -7 7 0 765.23 877.42 81.18 o -6 7 0 384.62 468.08 26.23 o -5 7 0 62.62 50.49 17.86 o -4 7 0 9982.20 9703.65 217.58 o -3 7 0 5261.52 5329.47 155.02 o -2 7 0 14739.66 15090.90 384.73 o -1 7 0 30386.65 29722.16 725.03 o 0 7 0 17012.64 16298.69 496.82 o 1 7 0 1604.57 1523.59 98.31 o 2 7 0 5385.54 5546.87 219.02 o 3 7 0 347.11 280.63 57.42 o 4 7 0 602.78 734.00 138.95 o 5 7 0 4618.53 4681.60 263.24 o 6 7 0 8760.13 9843.23 1056.96 o 7 7 0 1313.05 1414.48 218.57 o -8 8 0 25.57 134.27 53.08 o -7 8 0 5091.83 5175.29 139.08 o -6 8 0 1539.00 1509.67 69.15 o -5 8 0 444.10 404.48 83.56 o -4 8 0 2801.74 2723.53 114.02 o -3 8 0 22857.60 22288.64 645.07 o -2 8 0 15913.81 16138.01 416.25 o -1 8 0 1681.26 1499.04 94.56 o 0 8 0 26170.20 26069.41 919.74 o 1 8 0 7319.01 7328.62 271.38 o 2 8 0 305.82 254.93 69.44 o 3 8 0 73.00 59.74 46.65 o 4 8 0 693.69 570.78 102.78 o 5 8 0 1529.14 1496.89 156.69 o 6 8 0 5320.97 5467.46 418.41 o -9 9 0 10981.87 11169.10 565.17 o -8 9 0 15293.55 15810.84 425.54 o -7 9 0 1155.13 1192.48 60.60 o -6 9 0 725.18 704.37 65.42 o -5 9 0 4108.37 4014.25 157.41 o -4 9 0 4144.08 4079.64 160.45 o -3 9 0 3376.92 3529.05 127.15 o -2 9 0 29508.71 28890.78 717.67 o -1 9 0 15967.77 15905.78 822.11 o 0 9 0 277.01 227.68 52.25 o 1 9 0 5136.65 4848.67 211.75 o 2 9 0 1964.53 1846.51 129.56 o 3 9 0 56.22 54.35 59.49 o 4 9 0 389.26 142.74 156.12 o 5 9 0 7526.65 7749.98 518.33 o -9 10 0 3025.32 3066.27 221.70 o -8 10 0 4419.60 4449.53 290.39 o -7 10 0 7638.68 7093.47 725.98 o -6 10 0 1536.89 1567.93 142.07 o -5 10 0 159.39 164.95 37.72 o -4 10 0 14148.46 14792.87 393.88 o -3 10 0 11293.33 11498.69 322.58 o -2 10 0 598.37 483.14 65.00 o -1 10 0 16262.58 16075.74 514.08 o 0 10 0 17201.92 17517.37 558.45 o 1 10 0 819.48 802.51 93.04 o 2 10 0 108.63 139.74 69.72 o 3 10 0 318.26 346.58 96.03 o 4 10 0 751.42 858.31 140.11 o 5 10 0 399.84 296.64 165.49 o -10 11 0 5503.47 6447.91 393.43 o -9 11 0 15759.97 16989.39 877.42 o -8 11 0 5570.60 5748.48 374.70 o -7 11 0 198.76 168.61 65.80 o -6 11 0 64.82 174.86 87.43 o -5 11 0 4100.71 4139.95 230.72 o -4 11 0 582.05 721.72 202.96 o -3 11 0 15457.56 15853.40 644.53 o -2 11 0 17459.90 17439.29 553.80 o -1 11 0 850.62 774.43 87.04 o 0 11 0 4011.68 4290.65 206.26 o 1 11 0 5241.83 5723.29 254.45 o 2 11 0 17.86 28.55 69.31 o 3 11 0 5.32 -25.99 77.80 o 4 11 0 2250.05 2191.98 268.53 o -11 12 0 14154.71 14073.00 758.76 o -10 12 0 2809.76 2919.51 256.04 o -9 12 0 1194.93 980.46 159.25 o -8 12 0 5765.81 5495.56 390.31 o -7 12 0 1272.28 1173.02 226.38 o -6 12 0 393.02 209.21 106.16 o -5 12 0 3936.60 3859.38 330.98 o -4 12 0 9270.96 9378.44 1106.92 o -3 12 0 303.50 255.10 113.97 o -2 12 0 6748.37 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