#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015807.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_2015807_Fobs loop_ _publ_author_name 'Br\"oring, Martin' 'Prikhodovski, Serguei' 'K\"ohler, Silke' _publ_section_title ; (3,8,9,14-Tetraethyl-2,4,13,15-tetramethyltripyrrinato)(trifluoroacetato)palladium(II) ; _journal_coeditor_code GZ3060 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m68 _journal_page_last m70 _journal_volume 63 _journal_year 2007 _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 94.806 _cell_angle_gamma 90.000 _cell_length_a 8.9511 _cell_length_b 24.1280 _cell_length_c 12.6581 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8095 _[local]_cod_data_source_file gz3060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sp1sk in P 2(1)/c (Serguei Prikhodovski, Patterson, 04/2004)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.75 _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 1 0 0 10123.61 11125.75 179.26 o 2 0 0 46351.39 49846.60 255.56 o 3 0 0 43823.70 43541.78 803.63 o 4 0 0 265.76 216.56 45.74 o 5 0 0 11986.98 11471.45 89.20 o 6 0 0 7392.97 7687.32 102.91 o 7 0 0 5847.46 6070.07 82.74 o 8 0 0 2049.20 2224.15 69.53 o 9 0 0 0.33 -26.00 57.45 o 10 0 0 2873.50 3078.93 273.17 o 2 1 0 9860.47 10241.21 142.74 o 3 1 0 10492.15 10558.11 162.16 o 4 1 0 15230.22 14046.58 79.11 o 5 1 0 203.70 261.20 32.79 o 6 1 0 16259.73 16357.05 91.14 o 7 1 0 4936.77 4944.84 48.57 o 8 1 0 468.94 535.98 42.32 o 9 1 0 2329.92 2576.07 56.16 o 10 1 0 194.91 152.81 41.76 o 11 1 0 2158.90 1424.02 95.88 o 1 2 0 2222.14 2083.90 81.16 o 2 2 0 3014.33 3080.56 70.69 o 3 2 0 10384.40 9957.27 78.37 o 4 2 0 928.70 1036.56 35.86 o 5 2 0 3847.84 4181.77 48.73 o 6 2 0 5295.76 5673.13 68.46 o 7 2 0 1065.40 1156.98 35.31 o 8 2 0 1482.32 1530.15 41.31 o 9 2 0 3.01 -7.50 40.52 o 10 2 0 1327.21 1172.62 45.77 o 1 3 0 1499.12 1403.43 75.64 o 2 3 0 7.20 17.07 52.22 o 3 3 0 57.37 85.28 33.18 o 4 3 0 1283.88 1069.32 36.90 o 5 3 0 239.84 290.88 28.03 o 6 3 0 2602.42 2658.34 40.57 o 7 3 0 1046.19 1040.54 34.73 o 8 3 0 12.82 46.81 35.92 o 9 3 0 345.72 283.81 41.73 o 10 3 0 173.14 105.85 41.25 o 0 4 0 946.49 889.65 101.81 o 1 4 0 27.56 27.19 56.37 o 2 4 0 307.77 496.60 57.79 o 3 4 0 9.53 11.96 41.50 o 4 4 0 91.43 89.15 34.01 o 5 4 0 2340.55 2259.71 41.48 o 6 4 0 865.25 864.09 32.88 o 7 4 0 67.29 85.53 27.63 o 8 4 0 10.19 51.79 35.96 o 9 4 0 23.78 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63.37 o 3 8 0 5380.11 4893.23 60.80 o 4 8 0 1152.64 1361.95 42.57 o 5 8 0 8512.16 8968.13 60.64 o 6 8 0 789.35 776.08 34.07 o 7 8 0 1989.33 2002.49 43.99 o 8 8 0 3978.13 4305.97 45.83 o 9 8 0 496.66 428.76 37.99 o 10 8 0 1344.11 1378.65 49.86 o 1 9 0 32569.80 29885.86 307.16 o 2 9 0 8315.00 7468.90 77.24 o 3 9 0 6287.45 6076.92 132.36 o 4 9 0 5702.05 5218.51 57.78 o 5 9 0 1.28 10.71 34.63 o 6 9 0 7128.10 7214.64 54.79 o 7 9 0 3796.68 4082.04 49.86 o 8 9 0 243.53 228.33 33.80 o 9 9 0 2861.82 2960.80 56.89 o 10 9 0 141.99 147.51 45.99 o 0 10 0 80365.37 79927.09 514.03 o 1 10 0 4216.62 4017.80 60.41 o 2 10 0 18062.76 16483.74 169.38 o 3 10 0 6895.52 6523.83 118.74 o 4 10 0 1071.32 1033.59 37.41 o 5 10 0 7040.82 6935.66 72.75 o 6 10 0 403.29 391.85 32.24 o 7 10 0 1451.65 1551.28 39.55 o 8 10 0 2703.34 3067.89 45.81 o 9 10 0 184.59 138.27 37.33 o 10 10 0 2154.00 2241.93 101.73 o 1 11 0 23977.38 23538.76 110.90 o 2 11 0 9584.38 9658.88 131.34 o 3 11 0 5640.82 5237.35 58.26 o 4 11 0 4642.78 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45.71 29.10 36.49 o 8 14 0 240.22 233.48 37.16 o 9 14 0 32.74 71.24 43.60 o 1 15 0 541.39 495.27 36.65 o 2 15 0 441.44 406.06 36.55 o 3 15 0 60.49 84.81 34.37 o 4 15 0 513.76 563.28 36.60 o 5 15 0 439.72 449.37 41.30 o 6 15 0 377.91 424.02 42.24 o 7 15 0 319.34 338.42 37.36 o 8 15 0 319.68 263.68 37.44 o 9 15 0 94.38 91.59 45.36 o 0 16 0 11167.48 11125.66 103.51 o 1 16 0 46.39 30.72 35.01 o 2 16 0 2988.82 3071.96 60.57 o 3 16 0 3346.87 3290.21 46.83 o 4 16 0 29.17 50.95 33.45 o 5 16 0 3758.12 3974.03 56.36 o 6 16 0 730.43 703.02 43.31 o 7 16 0 474.09 429.81 37.61 o 8 16 0 163.71 169.09 36.53 o 9 16 0 71.61 85.79 45.35 o 1 17 0 11462.18 11507.22 73.53 o 2 17 0 4703.58 4800.80 95.77 o 3 17 0 526.16 522.81 36.38 o 4 17 0 3911.20 3922.44 103.78 o 5 17 0 785.60 767.08 43.63 o 6 17 0 1410.29 1583.72 46.21 o 7 17 0 474.69 463.82 43.96 o 8 17 0 204.67 159.21 37.02 o 9 17 0 699.62 676.83 76.26 o 0 18 0 2953.30 2931.92 112.99 o 1 18 0 1616.03 1567.62 41.39 o 2 18 0 2749.55 2787.25 51.28 o 3 18 0 3917.22 3950.19 63.40 o 4 18 0 235.78 268.02 42.44 o 5 18 0 3218.97 3528.18 50.07 o 6 18 0 46.68 45.69 36.05 o 7 18 0 784.25 798.10 45.70 o 8 18 0 1473.10 1494.04 69.90 o 1 19 0 7223.08 7200.72 120.08 o 2 19 0 1038.14 994.26 39.24 o 3 19 0 1497.19 1606.66 47.70 o 4 19 0 2544.30 2854.34 50.50 o 5 19 0 218.86 197.44 41.19 o 6 19 0 1619.88 1664.61 47.07 o 7 19 0 895.52 873.05 46.65 o 8 19 0 127.16 122.55 38.63 o 0 20 0 8273.22 8665.06 242.52 o 1 20 0 480.18 534.37 39.32 o 2 20 0 3147.03 3380.95 50.36 o 3 20 0 504.80 531.80 42.83 o 4 20 0 751.36 741.53 43.16 o 5 20 0 1232.55 1343.78 41.48 o 6 20 0 184.04 155.02 41.57 o 7 20 0 840.28 756.80 46.07 o 8 20 0 765.15 604.01 62.29 o 1 21 0 2286.61 2479.38 50.13 o 2 21 0 114.02 130.89 40.99 o 3 21 0 681.55 733.74 43.20 o 4 21 0 1598.74 1715.66 44.05 o 5 21 0 187.08 156.62 41.03 o 6 21 0 1275.06 1206.08 47.75 o 7 21 0 623.11 587.98 49.11 o 0 22 0 1107.88 1182.59 84.79 o 1 22 0 40.41 48.61 40.76 o 2 22 0 1649.13 1661.96 46.88 o 3 22 0 422.06 464.04 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