#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206895.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_2206895_Fobs loop_ _publ_author_name 'Boag, Neil M.' 'Clapham, Sarah' _publ_section_title ; trans-Bis(tert-butylamine)dichloropalladium(II) ; _journal_coeditor_code BV6033 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2172 _journal_page_last m2173 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.641 _cell_angle_beta 90.978 _cell_angle_gamma 93.824 _cell_length_a 6.2357 _cell_length_b 10.6500 _cell_length_c 20.4716 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bv6033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mbov125 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.19 _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 12076.85 12790.54 598.75 o 2 0 0 1.06 35.19 2.75 o 3 0 0 21149.43 20263.05 180.34 o 4 0 0 22956.81 22555.24 223.78 o 5 0 0 22.07 263.36 15.94 o 6 0 0 1091.08 1017.17 37.39 o 7 0 0 1936.93 1841.90 69.83 o 8 0 0 608.15 856.07 30.79 o -8 1 0 37.31 52.23 8.25 o -7 1 0 93.58 111.61 8.25 o -6 1 0 38.18 53.33 5.50 o -5 1 0 45.55 67.63 4.95 o -4 1 0 10.67 11.55 3.30 o -3 1 0 155.78 203.98 7.15 o -2 1 0 8.29 19.79 2.20 o -1 1 0 131.93 218.28 5.44 o 1 1 0 64.44 98.79 3.02 o 2 1 0 162.73 217.18 8.80 o 3 1 0 14.77 23.09 2.75 o 4 1 0 151.34 175.94 7.15 o 5 1 0 33.39 72.03 6.05 o 6 1 0 60.24 80.27 6.05 o 7 1 0 2.62 6.05 5.50 o 8 1 0 149.66 162.20 11.00 o -8 2 0 1007.86 979.23 31.89 o -7 2 0 136.75 189.69 11.00 o -6 2 0 3939.75 4015.88 101.72 o -5 2 0 3230.05 3424.83 95.67 o -4 2 0 2219.33 2448.90 75.88 o -3 2 0 6841.00 6942.02 109.41 o -2 2 0 21408.01 21601.31 868.16 o -1 2 0 7265.05 6969.40 160.27 o 0 2 0 1105.32 1227.66 20.22 o 1 2 0 56461.73 58848.93 868.94 o 2 2 0 11948.90 12394.03 124.26 o 3 2 0 133.86 252.92 12.10 o 4 2 0 7596.31 7873.96 140.20 o 5 2 0 22490.88 21234.03 238.62 o 6 2 0 949.97 935.79 32.99 o 7 2 0 47.31 51.13 7.15 o -8 3 0 9.26 14.30 5.50 o -7 3 0 69.44 89.07 7.70 o -6 3 0 5.55 10.45 6.05 o -5 3 0 26.48 32.99 4.95 o -4 3 0 3.56 12.10 3.30 o -3 3 0 49.38 64.33 3.85 o -2 3 0 103.30 134.16 5.50 o -1 3 0 0.23 12.67 1.56 o 0 3 0 488.14 580.54 38.21 o 1 3 0 86.88 149.61 4.07 o 2 3 0 283.24 314.50 11.00 o 3 3 0 62.74 71.48 4.40 o 4 3 0 59.50 61.58 4.95 o 5 3 0 2.38 23.09 5.50 o 6 3 0 66.96 65.43 7.15 o 7 3 0 81.27 118.76 8.25 o -7 4 0 2227.72 2148.69 73.13 o -6 4 0 5271.00 4971.47 111.61 o -5 4 0 492.95 575.11 25.84 o -4 4 0 1682.46 1741.28 71.48 o -3 4 0 4608.93 4652.02 96.77 o -1 4 0 31947.27 34278.78 1052.63 o 0 4 0 2067.69 2107.97 71.75 o 1 4 0 2375.62 2520.87 78.07 o 2 4 0 8487.39 8572.78 123.71 o 3 4 0 10126.32 9853.86 150.65 o 4 4 0 2316.73 2183.33 83.57 o 5 4 0 402.54 391.47 14.85 o 6 4 0 3682.25 3798.70 98.42 o 7 4 0 1629.24 1643.96 64.88 o -7 5 0 6.57 6.60 4.40 o -6 5 0 40.88 45.09 6.60 o -5 5 0 75.25 90.17 6.60 o -4 5 0 9.88 7.15 3.85 o -3 5 0 12.65 20.34 3.30 o -2 5 0 14.42 31.34 3.30 o -1 5 0 518.89 596.58 15.93 o 0 5 0 84.95 79.72 4.67 o 1 5 0 5.34 17.01 3.57 o 2 5 0 622.31 661.43 25.29 o 3 5 0 574.82 624.05 27.49 o 4 5 0 59.05 67.63 5.50 o 5 5 0 344.17 373.33 12.65 o 6 5 0 92.06 100.62 7.70 o 7 5 0 179.80 175.94 10.45 o -7 6 0 0.88 54.98 6.60 o -6 6 0 1874.82 1985.40 73.13 o -5 6 0 10474.32 10576.33 167.15 o -4 6 0 883.82 900.60 32.99 o -3 6 0 355.81 336.49 15.39 o -2 6 0 8441.08 8280.28 136.36 o -1 6 0 15696.07 15986.39 428.58 o 0 6 0 808.54 888.52 34.09 o 1 6 0 1458.10 1605.13 43.93 o 2 6 0 6933.52 6799.07 128.66 o 3 6 0 107.59 169.89 7.70 o 4 6 0 4042.71 4147.29 108.86 o 5 6 0 1170.32 1112.83 39.59 o 6 6 0 264.77 290.30 12.10 o 7 6 0 823.58 930.29 31.34 o -7 7 0 13.73 13.75 6.05 o -6 7 0 37.56 38.49 5.50 o -5 7 0 21.07 26.39 6.05 o -4 7 0 24.76 33.54 4.95 o -3 7 0 81.83 119.86 6.05 o -2 7 0 1.71 28.59 4.40 o -1 7 0 37.61 47.36 3.29 o 0 7 0 121.51 125.52 7.42 o 1 7 0 499.69 579.76 16.88 o 2 7 0 11.15 12.10 3.85 o 3 7 0 260.21 264.46 10.45 o 4 7 0 196.32 218.83 9.35 o 5 7 0 166.38 158.35 8.25 o 6 7 0 61.87 72.58 8.25 o -6 8 0 129.31 104.47 8.80 o -5 8 0 321.56 348.04 15.39 o -4 8 0 9965.81 9880.25 161.10 o -3 8 0 5014.15 5301.91 124.81 o -2 8 0 27.47 50.03 5.50 o -1 8 0 3772.38 3853.92 74.18 o 0 8 0 13452.72 13482.91 142.95 o 1 8 0 627.80 684.07 20.34 o 2 8 0 787.44 782.39 26.94 o 3 8 0 5497.58 5136.96 121.51 o 4 8 0 2084.86 2044.78 80.27 o 5 8 0 105.10 160.55 9.35 o 6 8 0 880.11 829.13 31.89 o -6 9 0 13.60 24.19 9.90 o -5 9 0 24.92 27.49 6.05 o -4 9 0 161.46 170.44 8.80 o -3 9 0 6.28 15.39 5.50 o -2 9 0 87.89 94.02 6.60 o -1 9 0 109.60 114.64 4.67 o 0 9 0 0.63 -2.75 4.36 o 1 9 0 43.23 85.92 4.85 o 2 9 0 286.06 265.01 9.35 o 3 9 0 0.32 6.60 4.95 o 4 9 0 137.51 163.85 9.35 o 5 9 0 30.79 35.74 7.70 o -5 10 0 439.88 427.21 14.85 o -4 10 0 44.61 66.53 7.15 o -3 10 0 4705.22 4583.29 110.51 o -2 10 0 5272.58 5123.22 118.76 o -1 10 0 152.73 350.36 12.05 o 0 10 0 888.10 1020.33 27.00 o 1 10 0 8833.65 8865.54 110.96 o 2 10 0 2203.13 2188.28 80.82 o 3 10 0 24.53 40.14 6.60 o 4 10 0 1635.23 1648.91 62.68 o 5 10 0 2025.60 1966.70 67.63 o -5 11 0 10.68 18.69 6.60 o -4 11 0 60.53 69.28 7.15 o -3 11 0 239.18 223.78 12.65 o -2 11 0 53.06 52.78 6.60 o -1 11 0 12.02 20.41 4.40 o 0 11 0 2.96 -0.12 12.92 o 1 11 0 137.45 137.27 6.22 o 2 11 0 95.36 87.42 7.70 o 3 11 0 90.54 80.27 8.25 o 4 11 0 13.07 31.34 6.60 o -4 12 0 1196.77 1080.40 34.09 o -3 12 0 736.12 679.58 25.84 o -2 12 0 203.83 238.62 12.10 o -1 12 0 1983.26 1998.26 61.03 o 0 12 0 908.28 879.08 37.11 o 1 12 0 1.62 25.00 5.63 o 2 12 0 1941.78 1825.95 69.83 o 3 12 0 1202.86 1356.40 56.63 o -3 13 0 24.46 26.39 7.15 o -2 13 0 175.79 174.84 10.45 o -1 13 0 191.64 189.81 7.75 o 0 13 0 71.76 71.51 5.83 o 1 13 0 117.75 128.34 24.74 o 2 13 0 220.38 231.47 11.00 o 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2608.89 81.37 o 5 -10 1 132.52 133.06 11.00 o -5 -9 1 152.48 145.70 9.90 o -4 -9 1 304.14 299.10 14.30 o -3 -9 1 68.43 71.48 6.60 o -2 -9 1 73.50 90.17 6.60 o -1 -9 1 242.30 276.22 7.70 o 0 -9 1 61.77 66.00 4.28 o 1 -9 1 16.64 25.40 7.42 o 2 -9 1 120.93 133.06 7.15 o 3 -9 1 459.49 492.09 17.59 o 4 -9 1 33.94 48.38 6.60 o 5 -9 1 21.70 21.44 5.50 o 6 -9 1 161.06 188.59 10.45 o -6 -8 1 108.16 119.31 8.80 o -5 -8 1 1850.95 1753.92 69.28 o -4 -8 1 3200.11 3170.26 96.77 o -3 -8 1 35.42 263.36 14.30 o -2 -8 1 2225.49 2169.59 80.27 o -1 -8 1 5269.83 5326.44 88.42 o 0 -8 1 1464.53 1536.95 48.38 o 1 -8 1 1737.27 1787.76 52.03 o 2 -8 1 2752.69 2688.07 87.42 o 3 -8 1 3608.73 3777.81 103.92 o 4 -8 1 481.79 631.19 25.29 o 5 -8 1 1744.69 1731.38 69.83 o 6 -8 1 563.28 586.11 19.79 o -6 -7 1 26.31 36.29 6.60 o -5 -7 1 96.12 102.27 7.15 o -4 -7 1 26.99 24.19 5.50 o -3 -7 1 38.62 62.68 6.05 o -2 -7 1 254.78 267.21 12.10 o -1 -7 1 85.42 92.78 3.89 o 0 -7 1 173.26 175.21 4.67 o 1 -7 1 267.22 283.24 11.27 o 2 -7 1 13.90 18.69 3.85 o 3 -7 1 2.39 12.65 4.40 o 4 -7 1 184.67 186.94 9.35 o 5 -7 1 34.69 37.39 5.50 o 6 -7 1 0.08 5.50 4.95 o 7 -7 1 11.82 15.94 6.05 o -7 -6 1 2081.78 2150.34 67.08 o -6 -6 1 2174.05 2101.96 73.68 o -5 -6 1 114.90 140.20 7.70 o -4 -6 1 2230.17 2228.42 80.27 o -3 -6 1 16087.19 15986.55 208.93 o -2 -6 1 3122.23 2942.08 86.32 o -1 -6 1 184.53 231.84 7.00 o 0 -6 1 10319.63 10587.50 121.51 o 1 -6 1 18213.06 18914.19 257.59 o 2 -6 1 0.51 29.14 4.40 o 3 -6 1 1315.16 1342.11 61.58 o 4 -6 1 5413.75 5538.88 123.71 o 5 -6 1 1047.90 1395.99 67.63 o 6 -6 1 1187.52 1346.51 62.13 o 7 -6 1 653.77 611.40 24.74 o -7 -5 1 329.57 365.08 14.30 o -6 -5 1 124.47 129.76 8.25 o -5 -5 1 152.35 162.20 8.25 o -4 -5 1 1338.83 1369.60 45.64 o -3 -5 1 274.99 321.09 14.85 o -2 -5 1 2.93 1.65 3.30 o -1 -5 1 8.85 14.87 2.33 o 0 -5 1 2.83 23.94 5.50 o 1 -5 1 41.13 50.28 3.85 o 2 -5 1 155.76 208.93 9.90 o 3 -5 1 888.11 905.00 32.44 o 4 -5 1 35.51 74.78 4.95 o 6 -5 1 110.46 123.16 8.25 o 7 -5 1 1.23 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70.93 o -5 -2 1 59.20 270.51 12.65 o -4 -2 1 9090.85 8820.20 149.55 o -3 -2 1 2875.83 2773.84 72.58 o -2 -2 1 1230.39 1313.52 41.79 o -1 -2 1 18294.80 18629.63 494.72 o 0 -2 1 57413.76 54025.55 259.98 o 1 -2 1 3723.23 3546.30 102.54 o 2 -2 1 774.82 876.96 32.99 o 3 -2 1 25691.33 25495.13 205.63 o 4 -2 1 6707.59 7110.81 128.66 o 5 -2 1 18.69 113.81 6.60 o 6 -2 1 2949.65 3013.01 86.87 o 7 -2 1 6084.87 5874.27 115.46 o 8 -2 1 226.73 246.87 11.55 o -8 -1 1 0.23 17.59 7.70 o -7 -1 1 122.25 127.01 8.25 o -6 -1 1 26.50 28.59 4.40 o -5 -1 1 357.31 406.32 15.39 o -4 -1 1 34.93 66.53 4.40 o -3 -1 1 0.20 8.25 2.75 o -2 -1 1 638.09 685.62 29.69 o -1 -1 1 4894.79 4895.96 39.26 o 0 -1 1 137.60 155.41 5.83 o 1 -1 1 19.75 54.16 3.85 o 2 -1 1 261.34 312.85 11.55 o 3 -1 1 0.31 35.19 3.30 o 4 -1 1 159.04 170.99 6.05 o 5 -1 1 217.41 211.13 9.35 o 6 -1 1 152.77 157.25 8.80 o 7 -1 1 94.37 104.47 8.25 o 8 -1 1 193.86 210.58 11.00 o -8 0 1 3233.48 3080.64 79.17 o -7 0 1 219.41 328.79 15.94 o -6 0 1 518.91 626.79 24.74 o -5 0 1 9289.20 8798.76 156.15 o -4 0 1 9344.42 9091.81 145.15 o -3 0 1 1850.63 1923.27 57.73 o -2 0 1 23.75 32.44 2.20 o -1 0 1 19363.34 19305.00 392.27 o 1 0 1 21597.86 21481.30 422.78 o 2 0 1 29.42 79.17 3.30 o 3 0 1 1511.50 1579.63 52.78 o 4 0 1 9851.93 9644.38 149.55 o 5 0 1 10205.37 9414.01 160.00 o 6 0 1 418.06 430.51 17.59 o 7 0 1 165.58 319.45 12.10 o 8 0 1 3587.60 3545.24 82.47 o -8 1 1 0.13 28.04 7.70 o -7 1 1 8.95 34.09 6.60 o -6 1 1 757.44 703.77 29.69 o -5 1 1 98.49 116.01 6.05 o -4 1 1 110.94 118.76 4.95 o -3 1 1 15.06 48.93 3.30 o -2 1 1 13.95 45.64 2.75 o -1 1 1 29.82 87.51 2.50 o 0 1 1 3.75 14.85 1.10 o 1 1 1 4850.80 5020.73 40.59 o 2 1 1 114.00 122.06 4.40 o 3 1 1 230.55 268.86 12.65 o 4 1 1 379.69 396.97 16.49 o 5 1 1 193.37 202.88 8.25 o 6 1 1 11.30 19.79 4.95 o 7 1 1 79.20 97.87 8.25 o 8 1 1 21.68 20.34 8.25 o -8 2 1 282.61 267.21 11.55 o -7 2 1 5725.98 5202.39 107.21 o -6 2 1 4527.98 4128.04 106.12 o -5 2 1 44.51 74.23 5.50 o -4 2 1 6503.37 6907.93 125.91 o -3 2 1 29723.43 28106.22 1203.00 o -2 2 1 997.03 978.13 35.19 o -1 2 1 5277.48 5003.22 107.21 o 0 2 1 65121.84 70190.41 826.55 o 1 2 1 20429.24 21831.51 538.26 o 2 2 1 1857.27 1927.67 51.68 o 3 2 1 2295.19 2153.64 65.43 o 4 2 1 8774.51 8639.31 150.65 o 5 2 1 44.63 172.09 12.65 o 6 2 1 1889.34 1769.87 71.48 o 7 2 1 242.73 239.17 11.00 o -8 3 1 46.25 54.98 6.60 o -7 3 1 0.29 12.10 6.05 o -6 3 1 35.04 58.83 7.15 o -5 3 1 46.85 46.73 4.95 o -4 3 1 136.34 148.45 5.50 o -3 3 1 11.49 16.49 2.75 o -2 3 1 658.94 708.72 33.54 o -1 3 1 591.09 637.92 20.02 o 0 3 1 320.94 433.33 11.08 o 1 3 1 549.07 641.47 20.62 o 2 3 1 53.94 70.93 3.85 o 3 3 1 6.94 12.10 3.30 o 4 3 1 156.69 155.05 6.60 o 5 3 1 199.30 236.97 11.00 o 6 3 1 112.28 127.01 7.70 o 7 3 1 43.40 35.19 6.60 o -7 4 1 10.65 52.78 7.15 o -6 4 1 7296.62 6938.72 134.16 o -5 4 1 9490.24 9135.25 154.50 o -4 4 1 354.06 345.29 12.10 o -3 4 1 1415.34 1609.87 57.73 o -2 4 1 42611.10 43700.20 1480.11 o -1 4 1 25580.10 27863.40 1148.57 o 0 4 1 69.72 108.79 3.25 o 1 4 1 9776.79 9877.83 85.73 o 2 4 1 30663.85 31132.42 1282.73 o 3 4 1 360.62 409.62 15.39 o 4 4 1 2434.56 2355.43 81.92 o 5 4 1 6502.39 6412.54 133.61 o 6 4 1 1289.24 1424.03 65.98 o 7 4 1 298.74 352.43 14.30 o -7 5 1 1.22 4.95 5.50 o -6 5 1 12.98 13.75 5.50 o -5 5 1 31.24 65.43 6.60 o -4 5 1 0.11 2.75 3.85 o -3 5 1 18.36 29.69 3.30 o -2 5 1 212.36 210.58 10.45 o -1 5 1 184.07 218.89 12.37 o 0 5 1 199.64 247.28 7.57 o 1 5 1 241.40 272.40 6.97 o 2 5 1 149.16 153.40 6.05 o 3 5 1 298.85 314.50 13.75 o 4 5 1 10.00 19.24 4.95 o 5 5 1 15.34 16.49 4.95 o 6 5 1 222.98 230.37 9.90 o 7 5 1 23.32 32.44 8.25 o -7 6 1 857.91 788.99 26.39 o -6 6 1 840.81 1006.17 35.74 o -5 6 1 1126.86 1377.30 67.63 o -4 6 1 9959.59 9592.15 158.35 o -3 6 1 637.89 623.50 26.94 o -2 6 1 2.83 22.54 3.85 o -1 6 1 28405.29 29034.20 633.94 o 0 6 1 12268.13 13709.48 184.46 o 1 6 1 123.79 173.94 4.76 o 2 6 1 3078.09 3022.36 87.42 o 3 6 1 17538.04 17321.51 217.18 o 4 6 1 3112.37 3082.29 96.77 o 5 6 1 86.15 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