#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/42/2234203.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_2234203_Fobs loop_ _publ_author_name 'Schell, Adam C.' 'Parvez, Masood' 'Jalilehvand, Farideh' _publ_section_title ; Redetermination of (D-penicillaminato)lead(II) ; _journal_coeditor_code HB6608 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m489 _journal_page_last m490 _journal_volume 68 _journal_year 2012 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.720 _cell_angle_gamma 90.000 _cell_length_a 6.2510 _cell_length_b 6.1790 _cell_length_c 10.2590 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7117 _[local]_cod_data_source_file hb6608Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.36 _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' 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 0 -8 0 2210.46 2135.16 108.70 o 1 -8 0 276.68 253.40 34.76 o 2 -8 0 2547.29 2661.00 116.99 o 3 -8 0 1142.57 1143.46 79.58 o 1 -7 0 3714.39 3756.29 87.52 o 2 -7 0 978.96 922.35 43.41 o 3 -7 0 1684.39 1684.30 75.88 o 4 -7 0 2372.00 2293.26 124.76 o 0 -6 0 5845.50 5800.21 140.81 o 1 -6 0 1139.43 1143.46 39.70 o 2 -6 0 4672.98 4751.87 98.46 o 3 -6 0 2351.43 2366.32 81.70 o 4 -6 0 813.98 827.95 65.29 o 5 -6 0 3498.04 3518.07 164.46 o 1 -5 0 7518.70 7781.85 125.99 o 2 -5 0 3055.01 3130.74 65.82 o 3 -5 0 4543.76 4809.92 93.17 o 4 -5 0 3935.79 3949.16 100.23 o 5 -5 0 82.21 90.17 43.94 o 6 -5 0 3805.51 3776.93 170.46 o 0 -4 0 14573.01 14112.50 349.39 o 1 -4 0 1496.50 1559.19 39.88 o 2 -4 0 6192.64 6183.84 85.94 o 3 -4 0 4041.73 3970.33 79.41 o 4 -4 0 1695.02 1663.66 48.00 o 5 -4 0 5525.10 5710.93 127.05 o 6 -4 0 50.39 146.28 36.53 o 7 -4 0 2795.97 2722.06 188.46 o 1 -3 0 12377.39 11873.59 238.04 o 2 -3 0 1767.23 1725.95 27.88 o 3 -3 0 5141.67 5250.72 79.05 o 4 -3 0 8724.06 8775.14 149.46 o 5 -3 0 428.98 360.51 28.76 o 6 -3 0 3493.31 3669.29 111.88 o 7 -3 0 347.58 327.86 54.70 o 0 -2 0 22240.63 20458.68 673.02 o 1 -2 0 3287.89 3235.03 52.58 o 2 -2 0 7638.96 7553.87 94.94 o 3 -2 0 5245.75 5093.67 77.99 o 4 -2 0 3368.73 3307.20 62.82 o 5 -2 0 7375.02 7466.34 130.76 o 6 -2 0 40.43 44.11 19.59 o 7 -2 0 4145.66 4266.78 126.17 o 8 -2 0 1066.38 780.30 65.64 o 1 -1 0 23238.18 21715.25 284.81 o 2 -1 0 3696.35 3740.76 46.23 o 3 -1 0 7843.48 7539.22 102.17 o 4 -1 0 13064.74 13093.63 211.57 o 5 -1 0 87.77 86.11 12.53 o 6 -1 0 4162.99 4355.01 116.46 o 7 -1 0 285.50 318.69 37.41 o 8 -1 0 2892.28 2913.69 158.64 o 1 0 0 585.34 563.26 18.00 o 2 0 0 4689.13 4483.48 67.58 o 3 0 0 11516.18 11809.71 164.28 o 4 0 0 3804.85 3901.87 63.00 o 5 0 0 9697.01 10180.99 186.52 o 6 0 0 63.94 77.82 22.94 o 7 0 0 3213.82 3316.73 101.64 o 8 0 0 1773.93 1629.60 101.82 o 1 1 0 23668.74 21259.45 269.45 o 2 1 0 3358.72 3443.78 54.17 o 3 1 0 7392.16 7228.83 100.05 o 4 1 0 13616.24 13412.66 184.93 o 5 1 0 88.29 99.17 19.23 o 6 1 0 3712.45 3807.99 119.29 o 7 1 0 227.33 214.93 44.29 o 8 1 0 2895.64 2886.52 153.52 o 0 2 0 21167.68 18501.04 617.08 o 1 2 0 3953.30 3715.17 66.53 o 2 2 0 8259.00 8103.71 113.46 o 3 2 0 4458.79 4410.77 78.17 o 4 2 0 3245.46 3065.27 60.53 o 5 2 0 7710.86 7975.78 172.58 o 6 2 0 36.96 67.05 28.23 o 7 2 0 4107.51 4321.84 165.70 o 8 2 0 1051.56 912.29 93.88 o 1 3 0 12153.45 12011.40 184.22 o 2 3 0 1860.67 1807.12 35.64 o 3 3 0 5890.09 5704.57 88.76 o 4 3 0 8728.61 8957.07 151.05 o 5 3 0 251.36 209.99 15.88 o 6 3 0 3742.69 3886.16 130.93 o 7 3 0 164.97 160.93 51.17 o 0 4 0 15917.30 15055.85 546.32 o 1 4 0 1627.83 1663.66 37.76 o 2 4 0 5808.61 5768.27 121.23 o 3 4 0 3721.13 3823.52 67.58 o 4 4 0 1743.19 1778.71 39.00 o 5 4 0 6294.25 6765.09 165.87 o 6 4 0 38.26 29.82 35.29 o 7 4 0 2644.98 2761.59 136.93 o 1 5 0 7754.86 7193.18 206.63 o 2 5 0 2890.39 3032.80 78.70 o 3 5 0 4654.81 4921.27 100.23 o 5 5 0 12.73 51.00 28.23 o 6 5 0 3404.72 3533.07 159.87 o 0 6 0 6495.61 6792.62 263.10 o 1 6 0 1377.00 1474.14 87.17 o 2 6 0 4469.89 4874.16 152.46 o 3 6 0 2083.88 2150.68 85.76 o 4 6 0 839.95 813.48 36.00 o 5 6 0 3783.92 3891.28 162.52 o 6 6 0 29.01 -5.29 33.53 o 1 7 0 3767.63 3797.58 201.87 o 2 7 0 811.34 971.58 89.11 o 3 7 0 1750.30 1789.30 124.40 o 4 7 0 2866.38 2779.23 172.75 o -3 -8 1 753.29 725.07 65.64 o -2 -8 1 2958.83 2977.57 128.29 o -1 -8 1 50.61 31.76 29.82 o 0 -8 1 2954.83 2909.28 90.70 o 1 -8 1 1086.59 1003.17 58.58 o 2 -8 1 1406.07 1493.55 74.64 o 3 -8 1 2350.54 2100.39 146.28 o -4 -7 1 2176.41 2104.28 123.34 o -3 -7 1 2309.02 2166.39 105.52 o -2 -7 1 265.16 246.87 26.47 o -1 -7 1 5334.81 5723.63 120.70 o 0 -7 1 557.32 595.73 32.82 o 1 -7 1 2683.82 2695.77 74.11 o 2 -7 1 2600.50 2562.19 80.82 o 3 -7 1 564.13 713.78 58.41 o 4 -7 1 2783.76 2704.41 118.05 o -6 -6 1 214.21 146.28 47.82 o -5 -6 1 2263.69 2269.27 116.11 o -4 -6 1 2189.21 2257.27 103.76 o -3 -6 1 1188.14 1163.40 43.06 o -2 -6 1 4601.69 4897.80 111.70 o -1 -6 1 92.81 86.11 18.00 o 0 -6 1 5382.69 5226.37 109.40 o 1 -6 1 1808.56 1793.00 64.05 o 2 -6 1 2305.80 2353.97 65.29 o 3 -6 1 3315.27 3235.03 119.46 o 4 -6 1 301.76 250.75 38.64 o 5 -6 1 3476.01 3568.18 170.64 o -7 -5 1 43.39 118.40 64.94 o -6 -5 1 2879.31 3158.97 155.81 o -5 -5 1 909.35 884.59 57.53 o -4 -5 1 2191.07 2281.26 64.23 o -3 -5 1 6316.75 6702.98 116.99 o -2 -5 1 840.26 799.18 23.82 o -1 -5 1 4680.24 4746.05 115.76 o 0 -5 1 1349.87 1404.09 40.94 o 1 -5 1 6444.85 6363.47 120.70 o 2 -5 1 3339.24 3278.26 62.47 o 3 -5 1 1390.85 1467.61 51.53 o 4 -5 1 4499.22 4494.77 118.23 o 5 -5 1 79.35 80.82 40.76 o 6 -5 1 3269.08 3355.55 243.34 o -7 -4 1 3638.54 3254.26 158.11 o -6 -4 1 502.15 460.73 41.47 o -5 -4 1 3610.38 3679.35 81.52 o -4 -4 1 3528.02 3578.24 80.47 o -3 -4 1 1730.85 1701.60 38.12 o -2 -4 1 8419.74 8980.89 135.34 o -1 -4 1 93.83 120.17 9.18 o 0 -4 1 10756.87 10471.26 171.87 o 1 -4 1 3704.67 3563.06 65.11 o 2 -4 1 3637.51 3448.72 103.58 o 3 -4 1 5056.30 5202.19 90.88 o 4 -4 1 808.65 799.18 30.88 o 5 -4 1 5974.48 5896.56 154.75 o 6 -4 1 669.50 639.49 57.35 o 7 -4 1 1646.00 1694.71 148.76 o -8 -3 1 2391.01 2088.75 122.82 o -7 -3 1 40.27 -8.82 35.29 o -6 -3 1 4174.09 4416.24 106.05 o -5 -3 1 1205.86 1245.10 41.47 o -4 -3 1 5978.68 5980.73 90.88 o -3 -3 1 9929.87 9886.48 150.34 o -2 -3 1 144.24 158.81 7.41 o -1 -3 1 14069.85 13943.28 168.70 o 0 -3 1 955.13 899.59 27.70 o 1 -3 1 11173.03 11055.17 158.99 o 2 -3 1 7461.87 7648.98 102.88 o 3 -3 1 1305.87 1268.92 24.00 o 4 -3 1 8576.28 8478.69 162.52 o 5 -3 1 94.14 75.52 22.59 o 6 -3 1 2839.84 2972.98 100.76 o 7 -3 1 1124.44 1084.69 85.76 o -8 -2 1 322.33 287.98 45.70 o -7 -2 1 5524.46 5559.52 162.87 o -6 -2 1 312.10 352.57 30.00 o -5 -2 1 4551.96 4568.35 90.88 o -4 -2 1 5100.49 5117.67 78.17 o -3 -2 1 3306.02 3220.73 52.41 o -2 -2 1 15377.07 15169.49 196.58 o -1 -2 1 414.79 462.50 10.76 o 0 -2 1 19739.51 19732.20 259.57 o 1 -2 1 12083.12 12057.46 156.87 o 2 -2 1 5077.40 5117.67 66.17 o 3 -2 1 6203.48 6236.77 99.52 o 4 -2 1 525.16 545.44 19.59 o 5 -2 1 8503.13 8696.62 172.40 o 6 -2 1 1020.57 997.88 53.11 o 7 -2 1 1668.62 1663.66 78.88 o -8 -1 1 2981.59 2528.31 139.40 o -7 -1 1 126.88 166.22 25.94 o -6 -1 1 4504.67 4388.36 116.82 o -5 -1 1 665.46 693.66 26.47 o -4 -1 1 6155.62 6137.60 92.11 o -3 -1 1 15355.28 14942.74 184.93 o -2 -1 1 1076.62 1079.05 19.23 o -1 -1 1 12138.64 11357.62 161.11 o 1 -1 1 16329.80 16620.34 227.46 o 2 -1 1 9118.82 9285.99 137.64 o 3 -1 1 2390.40 2444.49 45.70 o 4 -1 1 10321.63 10147.11 194.63 o 5 -1 1 47.32 51.00 15.53 o 6 -1 1 3524.96 3828.64 109.23 o 7 -1 1 1061.47 1112.40 58.76 o 8 -1 1 2000.10 1864.82 119.64 o -8 0 1 615.51 618.49 62.64 o -7 0 1 4619.11 4769.16 133.40 o -6 0 1 1523.90 1509.78 49.06 o -5 0 1 6072.84 6150.84 125.11 o -4 0 1 2985.01 2868.52 45.00 o -3 0 1 1375.09 1360.32 21.70 o -2 0 1 12368.69 11618.78 163.05 o 1 0 1 2310.64 2423.84 37.23 o 2 0 1 2609.61 2575.07 42.70 o 3 0 1 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5774.63 95.82 o 4 2 1 579.23 522.14 23.12 o 5 2 1 8885.85 9761.55 273.86 o 6 2 1 1105.70 1126.52 67.76 o 7 2 1 1568.93 1602.60 100.93 o -8 3 1 2433.44 2528.31 130.93 o -7 3 1 37.39 5.29 42.53 o -6 3 1 3866.04 4163.20 140.99 o -4 3 1 6147.25 6157.37 112.05 o -3 3 1 10591.62 10436.86 163.05 o -2 3 1 119.47 132.52 6.71 o -1 3 1 13213.98 12892.46 181.22 o 0 3 1 697.50 693.66 15.53 o 1 3 1 11303.05 11134.75 177.34 o 2 3 1 7774.91 8232.88 129.52 o 3 3 1 1445.16 1432.50 38.12 o 4 3 1 8292.98 8416.93 169.58 o 5 3 1 121.52 94.94 19.59 o 6 3 1 2721.06 2823.70 111.52 o 7 3 1 874.72 778.01 77.29 o -7 4 1 3506.26 3588.30 161.11 o -6 4 1 605.39 647.96 45.00 o -5 4 1 3677.17 3849.46 125.11 o -4 4 1 2921.56 3032.80 64.76 o -3 4 1 1557.27 1562.55 33.17 o -2 4 1 8216.35 8393.81 115.40 o -1 4 1 62.50 99.17 9.18 o 0 4 1 11619.20 10617.90 277.04 o 1 4 1 3545.45 3433.90 98.46 o 2 4 1 2783.44 2841.70 58.23 o 3 4 1 4948.75 5051.85 95.46 o 4 4 1 989.50 1016.58 29.47 o 5 4 1 5986.24 6410.41 148.05 o 6 4 1 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2870.14 2846.11 134.46 o 1 8 1 1121.33 1149.10 113.99 o 2 8 1 1078.91 1057.17 117.52 o 3 8 1 2214.28 2001.40 172.93 o -3 -8 2 119.37 169.58 56.82 o -2 -8 2 2325.45 2213.50 110.64 o -1 -8 2 418.80 324.68 34.76 o 0 -8 2 2261.63 2170.27 78.35 o 1 -8 2 1423.05 1357.15 64.94 o 2 -8 2 428.75 415.03 44.47 o -4 -7 2 535.84 591.49 65.47 o -3 -7 2 3009.12 3005.10 110.46 o -2 -7 2 162.73 155.64 25.23 o -1 -7 2 3882.36 4179.44 108.70 o 0 -7 2 1376.84 1320.27 45.88 o 1 -7 2 1539.98 1565.90 73.05 o 2 -7 2 2931.80 2900.11 104.11 o 3 -7 2 46.64 3.53 37.23 o 4 -7 2 3242.97 3187.38 146.99 o -6 -6 2 1018.01 992.58 76.76 o -5 -6 2 1538.71 1674.07 99.70 o -4 -6 2 3842.91 4055.56 133.76 o -3 -6 2 301.96 282.33 28.23 o -2 -6 2 4936.57 5220.37 133.58 o -1 -6 2 1397.70 1388.38 40.76 o 0 -6 2 4317.46 4119.97 97.05 o 1 -6 2 3130.28 3182.62 94.76 o 2 -6 2 433.45 389.80 39.88 o 3 -6 2 4466.95 4591.12 136.58 o 4 -6 2 154.46 128.64 37.23 o 5 -6 2 2562.18 2855.11 206.46 o -7 -5 2 108.32 -49.23 51.35 o -6 -5 2 2132.17 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