#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202708.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_2202708_Fobs loop_ _publ_author_name 'Herdtweck, E.' 'Muehlhofer, M.' 'Strassner, T.' _publ_section_title ; Dibromo(1,1'-dimethyl-3,3'-methylenediimidazoline-2,2'-diylidene)palladium(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m970 _journal_page_last m971 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.4670 _cell_angle_gamma 90.000 _cell_length_a 8.5614 _cell_length_b 16.0701 _cell_length_c 10.2978 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8305 _[local]_cod_data_source_file lh6111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MUEB 4187-293 11. Juni 2002 KCCD Drehanode 50/60/0.61 Kollimator' _shelx_refln_list_code 4 _shelx_f_calc_maximum 382.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 1502.27 1444.98 21.98 o 4 0 0 12634.22 10906.04 142.85 o 6 0 0 871.19 730.73 35.71 o 8 0 0 9903.78 9955.54 266.47 o 1 1 0 30058.52 31943.44 472.50 o 2 1 0 8058.34 8469.35 115.38 o 3 1 0 5054.91 5142.60 71.42 o 4 1 0 455.50 428.55 10.99 o 5 1 0 872.52 714.25 19.23 o 6 1 0 1388.53 1233.45 30.22 o 7 1 0 2671.75 2304.83 49.45 o 8 1 0 793.40 659.31 32.97 o 9 1 0 1045.15 1156.53 52.20 o 0 2 0 55353.75 51035.88 1414.76 o 1 2 0 76.78 90.65 2.75 o 2 2 0 8904.67 9532.48 120.87 o 3 2 0 35795.52 25435.53 324.16 o 4 2 0 12790.18 11351.07 112.63 o 5 2 0 13703.97 12057.08 151.09 o 6 2 0 1971.58 1760.90 35.71 o 7 2 0 841.93 675.79 27.47 o 8 2 0 2025.18 1999.90 54.94 o 9 2 0 70.63 109.88 30.22 o 1 3 0 4349.73 4628.89 41.21 o 2 3 0 13425.06 15089.90 192.30 o 3 3 0 30008.78 21026.41 277.46 o 4 3 0 238.84 244.49 10.99 o 5 3 0 6830.57 6356.82 79.67 o 6 3 0 1186.22 1098.85 27.47 o 7 3 0 85.75 93.40 19.23 o 8 3 0 1262.54 1112.58 41.21 o 9 3 0 94.14 71.42 35.71 o 0 4 0 6236.56 6376.05 85.16 o 1 4 0 5454.11 5961.24 54.94 o 2 4 0 45361.76 45777.90 475.25 o 3 4 0 8184.76 8799.00 112.63 o 4 4 0 4949.56 4098.69 57.69 o 5 4 0 230.94 236.25 13.74 o 6 4 0 6362.50 6104.09 90.65 o 7 4 0 1515.15 1494.43 38.46 o 8 4 0 1269.68 1214.22 43.95 o 9 4 0 82.72 76.92 35.71 o 1 5 0 2854.59 2854.25 27.47 o 2 5 0 268.39 269.22 5.49 o 3 5 0 24564.21 26278.89 315.92 o 4 5 0 1674.79 1601.57 21.98 o 5 5 0 9807.55 9664.34 129.11 o 6 5 0 3320.18 3406.42 54.94 o 7 5 0 35.76 30.22 19.23 o 8 5 0 502.01 478.00 35.71 o 9 5 0 83.01 82.41 41.21 o 0 6 0 6151.23 6159.03 76.92 o 1 6 0 512.03 516.46 8.24 o 2 6 0 18443.29 19045.74 175.82 o 3 6 0 2286.94 2255.38 30.22 o 4 6 0 192.32 167.57 10.99 o 5 6 0 12260.66 11804.35 162.08 o 6 6 0 3014.40 3178.41 54.94 o 7 6 0 1718.86 1780.13 46.70 o 8 6 0 284.70 296.69 38.46 o 9 6 0 565.35 609.86 52.20 o 1 7 0 6397.27 7007.89 65.93 o 2 7 0 3690.35 4101.44 41.21 o 3 7 0 1136.72 1219.72 16.48 o 4 7 0 693.44 587.88 16.48 o 5 7 0 986.43 942.26 27.47 o 6 7 0 8683.73 8919.88 140.10 o 7 7 0 558.01 598.87 32.97 o 8 7 0 183.16 156.59 32.97 o 0 8 0 24514.83 24597.66 313.17 o 1 8 0 1819.08 1659.26 19.23 o 2 8 0 279.47 332.40 8.24 o 3 8 0 3891.75 4090.45 46.70 o 4 8 0 118.51 101.64 10.99 o 5 8 0 13167.89 12221.91 214.27 o 6 8 0 70.95 41.21 16.48 o 7 8 0 738.49 766.44 43.95 o 8 8 0 1528.09 1612.56 65.93 o 1 9 0 7459.61 7702.91 68.68 o 2 9 0 465.55 508.22 10.99 o 3 9 0 1411.79 1370.81 19.23 o 4 9 0 3041.96 3035.56 52.20 o 5 9 0 125.38 98.90 16.48 o 6 9 0 425.08 412.07 32.97 o 7 9 0 650.64 576.89 41.21 o 8 9 0 1438.27 1488.94 68.68 o 0 10 0 19318.34 19542.97 258.23 o 1 10 0 2065.81 2161.98 24.72 o 2 10 0 3471.39 3568.50 41.21 o 3 10 0 4886.45 5040.95 60.44 o 4 10 0 7.78 0.00 8.24 o 5 10 0 36.06 52.20 19.23 o 6 10 0 517.00 513.71 30.22 o 7 10 0 1093.71 1024.67 46.70 o 8 10 0 1608.16 1552.12 76.92 o 1 11 0 114.41 123.62 8.24 o 2 11 0 7728.69 8123.22 90.65 o 3 11 0 133.78 115.38 10.99 o 4 11 0 1130.44 1107.09 30.22 o 5 11 0 13.32 13.74 19.23 o 6 11 0 85.58 93.40 24.72 o 7 11 0 10.52 10.99 30.22 o 0 12 0 4247.19 4398.13 63.18 o 1 12 0 456.09 453.27 10.99 o 2 12 0 308.43 293.94 10.99 o 3 12 0 9533.85 10037.95 148.34 o 4 12 0 309.63 332.40 21.98 o 5 12 0 1157.39 1142.80 38.46 o 6 12 0 191.93 189.55 27.47 o 7 12 0 1384.02 1387.29 54.94 o 1 13 0 3945.90 4079.46 52.20 o 2 13 0 1200.92 1178.51 21.98 o 3 13 0 704.54 673.04 21.98 o 4 13 0 578.77 607.11 30.22 o 5 13 0 16.29 -8.24 21.98 o 6 13 0 315.90 302.18 32.97 o 7 13 0 535.83 549.42 41.21 o 0 14 0 13675.70 14469.05 247.24 o 1 14 0 2143.29 2258.13 35.71 o 2 14 0 161.98 137.36 10.99 o 3 14 0 542.40 582.39 24.72 o 4 14 0 788.85 791.17 32.97 o 5 14 0 1095.70 1096.10 43.95 o 6 14 0 39.05 38.46 27.47 o 1 15 0 2579.97 2571.30 46.70 o 2 15 0 141.30 134.61 16.48 o 3 15 0 341.25 357.12 19.23 o 4 15 0 41.92 35.71 21.98 o 5 15 0 282.90 266.47 27.47 o 6 15 0 2458.93 2469.66 79.67 o 0 16 0 1753.49 1826.83 54.94 o 1 16 0 0.14 -13.74 13.74 o 2 16 0 466.12 417.56 21.98 o 3 16 0 862.41 909.29 27.47 o 4 16 0 2537.87 2703.16 76.92 o 5 16 0 2569.78 2422.95 82.41 o 1 17 0 365.02 299.44 21.98 o 2 17 0 46.60 82.41 19.23 o 3 17 0 2693.18 2854.25 76.92 o 4 17 0 24.87 21.98 43.95 o 0 18 0 19.21 43.95 54.94 o 1 18 0 515.01 508.22 41.21 o 2 18 0 1337.13 1291.14 65.93 o 3 18 0 123.72 159.33 54.94 o 1 19 0 634.52 516.46 46.70 o -9 0 1 364.87 260.98 52.20 o -7 0 1 17437.06 15194.29 318.67 o -5 0 1 4109.69 3977.82 57.69 o -3 0 1 2403.24 2574.05 35.71 o -1 0 1 1763.83 1980.67 24.72 o 1 0 1 763.10 607.11 10.99 o 3 0 1 2148.93 1620.80 30.22 o 5 0 1 756.44 585.14 35.71 o 7 0 1 10938.40 11606.56 285.70 o 9 0 1 30.86 76.92 46.70 o -9 1 1 41.42 35.71 24.72 o -8 1 1 4747.73 4318.46 82.41 o -7 1 1 730.39 626.34 21.98 o -6 1 1 4308.67 3909.14 57.69 o -5 1 1 6347.41 6329.35 65.93 o -4 1 1 11725.84 12285.09 118.13 o -3 1 1 2449.21 2598.77 27.47 o -2 1 1 19899.80 21548.36 219.77 o -1 1 1 297.66 381.85 5.49 o 0 1 1 2641.29 2725.14 30.22 o 1 1 1 378.05 359.87 5.49 o 2 1 1 603.47 494.48 8.24 o 3 1 1 9564.43 7513.36 68.68 o 4 1 1 2539.11 2354.28 30.22 o 5 1 1 152.59 151.09 19.23 o 6 1 1 11340.31 10708.25 159.33 o 7 1 1 6.72 21.98 21.98 o 8 1 1 364.70 453.27 30.22 o 9 1 1 221.28 239.00 43.95 o -9 2 1 1055.13 1054.89 43.95 o -8 2 1 133.09 120.87 19.23 o -7 2 1 4417.42 4123.42 74.17 o -6 2 1 6.66 30.22 10.99 o -5 2 1 3344.97 3321.26 41.21 o -4 2 1 17862.20 18523.79 219.77 o -3 2 1 3814.76 4247.04 46.70 o -2 2 1 3581.41 3730.58 38.46 o -1 2 1 561.60 568.65 8.24 o 0 2 1 2918.88 3065.78 32.97 o 1 2 1 3628.63 3815.74 43.95 o 2 2 1 5499.38 5238.75 49.45 o 3 2 1 974.35 821.39 13.74 o 4 2 1 24242.05 20762.68 200.54 o 5 2 1 1527.39 1420.26 30.22 o 6 2 1 2134.57 1796.61 46.70 o 7 2 1 2428.96 2505.37 54.94 o 8 2 1 0.97 5.49 24.72 o 9 2 1 673.07 912.04 57.69 o -9 3 1 138.69 107.14 27.47 o -8 3 1 287.02 302.18 27.47 o -7 3 1 1902.08 1818.59 41.21 o -6 3 1 2810.94 2870.73 49.45 o -5 3 1 16985.03 17235.39 219.77 o -4 3 1 2846.84 3109.73 43.95 o -3 3 1 2180.27 2357.02 30.22 o -2 3 1 9386.18 9969.28 123.62 o -1 3 1 366.02 370.86 5.49 o 0 3 1 10.36 10.99 2.75 o 1 3 1 1051.36 1258.18 13.74 o 2 3 1 898.05 807.65 13.74 o 3 3 1 25170.24 18485.33 249.99 o 4 3 1 3042.12 2793.81 35.71 o 5 3 1 1367.55 1381.80 30.22 o 6 3 1 284.63 239.00 19.23 o 7 3 1 420.25 313.17 21.98 o 8 3 1 1182.83 1313.12 52.20 o 9 3 1 58.99 131.86 38.46 o -9 4 1 4403.22 4560.21 118.13 o -8 4 1 48.68 85.16 24.72 o -7 4 1 196.20 162.08 16.48 o -6 4 1 57.60 38.46 13.74 o -5 4 1 1252.76 1203.24 21.98 o -4 4 1 9764.52 7354.02 104.39 o -3 4 1 4493.61 5010.74 60.44 o -2 4 1 1188.83 1249.94 16.48 o -1 4 1 20764.04 20858.83 195.05 o 0 4 1 291.81 230.76 5.49 o 1 4 1 44815.47 47799.78 480.74 o 2 4 1 1126.73 1137.31 16.48 o 3 4 1 641.74 604.37 10.99 o 4 4 1 12366.93 10960.98 112.63 o 5 4 1 968.65 958.74 24.72 o 6 4 1 79.58 52.20 16.48 o 7 4 1 140.13 173.07 19.23 o 8 4 1 112.16 137.36 32.97 o 9 4 1 3901.35 5040.95 145.60 o -9 5 1 406.22 445.03 43.95 o -8 5 1 8.75 -13.74 24.72 o -7 5 1 1431.41 1483.44 46.70 o -6 5 1 3105.86 3321.26 57.69 o -5 5 1 995.37 983.47 21.98 o -4 5 1 24.16 19.23 8.24 o -3 5 1 6988.69 7782.57 87.91 o -2 5 1 33654.79 34393.86 357.12 o -1 5 1 18067.17 18957.83 175.82 o 0 5 1 3644.96 3711.35 32.97 o 1 5 1 17571.54 18806.74 175.82 o 2 5 1 1739.02 2041.11 21.98 o 3 5 1 4280.29 4422.85 46.70 o 4 5 1 1776.20 1659.26 21.98 o 5 5 1 694.67 692.27 21.98 o 6 5 1 546.19 475.25 21.98 o 7 5 1 1914.52 1714.20 52.20 o 8 5 1 1970.49 2104.29 68.68 o 9 5 1 225.85 318.67 46.70 o -9 6 1 2203.09 2310.32 82.41 o -8 6 1 1178.15 1269.17 46.70 o -7 6 1 125.71 129.11 21.98 o -6 6 1 2686.22 2884.47 57.69 o -5 6 1 548.82 538.43 19.23 o -4 6 1 2181.91 1917.49 30.22 o -3 6 1 1121.61 1203.24 16.48 o -2 6 1 31460.91 32012.12 351.63 o -1 6 1 7407.15 7606.76 68.68 o 0 6 1 18865.02 18501.81 162.08 o 1 6 1 10652.36 11474.69 112.63 o 2 6 1 15497.98 17268.36 159.33 o 3 6 1 39.97 27.47 8.24 o 4 6 1 1841.07 1881.77 30.22 o 5 6 1 1281.74 1288.40 27.47 o 6 6 1 6993.89 6744.16 112.63 o 7 6 1 95.30 118.13 27.47 o 8 6 1 338.79 335.15 38.46 o -9 7 1 216.00 131.86 38.46 o -8 7 1 328.21 370.86 35.71 o -7 7 1 7135.37 7422.70 145.60 o -6 7 1 2010.58 2013.63 46.70 o -5 7 1 901.33 777.43 24.72 o -4 7 1 172.06 167.57 8.24 o -3 7 1 7335.94 7538.08 79.67 o -2 7 1 257.86 247.24 5.49 o -1 7 1 15027.69 14631.13 129.11 o 0 7 1 147.41 126.37 5.49 o 1 7 1 38040.95 39377.13 376.35 o 2 7 1 531.95 549.42 10.99 o 3 7 1 536.35 488.99 13.74 o 4 7 1 978.71 865.34 16.48 o 5 7 1 3245.04 2917.43 52.20 o 6 7 1 194.14 217.02 19.23 o 7 7 1 1555.62 1565.85 54.94 o 8 7 1 599.37 541.18 49.45 o -9 8 1 3.56 0.00 41.21 o -8 8 1 235.87 247.24 38.46 o -7 8 1 1918.25 2115.28 63.18 o -6 8 1 3387.52 3411.92 68.68 o -5 8 1 1702.83 1711.45 38.46 o -4 8 1 40.08 43.95 8.24 o -3 8 1 684.43 760.95 10.99 o -2 8 1 19862.87 20520.94 203.29 o -1 8 1 1176.29 1120.82 13.74 o 0 8 1 6380.25 6315.61 57.69 o 1 8 1 4161.24 4145.39 41.21 o 2 8 1 22087.73 24600.40 233.50 o 3 8 1 6.74 -2.75 8.24 o 4 8 1 44.38 41.21 10.99 o 5 8 1 1336.73 1184.01 27.47 o 6 8 1 7120.20 6821.08 145.60 o 7 8 1 1285.69 1351.58 49.45 o 8 8 1 214.44 189.55 41.21 o -8 9 1 1091.07 1214.22 63.18 o -7 9 1 2988.12 3049.30 76.92 o -6 9 1 505.71 494.48 24.72 o -5 9 1 417.04 395.58 19.23 o -4 9 1 1540.80 1521.90 30.22 o -3 9 1 12104.81 12419.70 151.09 o -2 9 1 12280.73 12554.31 123.62 o -1 9 1 5197.34 5326.65 52.20 o 0 9 1 1580.48 1670.25 19.23 o 1 9 1 14398.39 15570.64 148.34 o 2 9 1 845.63 917.54 13.74 o 3 9 1 3524.89 3689.37 49.45 o 4 9 1 0.84 -5.49 13.74 o 5 9 1 3183.29 2980.62 65.93 o 6 9 1 3313.40 3183.91 85.16 o 7 9 1 520.16 456.02 41.21 o 8 9 1 62.47 65.93 38.46 o -8 10 1 32.54 10.99 32.97 o -7 10 1 1543.80 1557.61 52.20 o -6 10 1 2374.66 2532.84 63.18 o -5 10 1 55.80 19.23 16.48 o -4 10 1 11828.63 11699.96 222.52 o -3 10 1 309.26 288.45 8.24 o -2 10 1 5102.32 5279.95 57.69 o -1 10 1 4372.76 4131.66 46.70 o 0 10 1 4934.16 5139.85 52.20 o 1 10 1 7428.64 7667.19 76.92 o 2 10 1 7403.55 7889.71 85.16 o 3 10 1 1167.13 1280.15 24.72 o 4 10 1 9495.08 9958.29 162.08 o 5 10 1 265.44 244.49 27.47 o 6 10 1 910.98 802.16 38.46 o 7 10 1 1284.03 1274.66 57.69 o -8 11 1 28.60 63.18 41.21 o -7 11 1 66.79 49.45 27.47 o -6 11 1 328.41 332.40 27.47 o -5 11 1 9102.98 9546.22 186.80 o -4 11 1 347.25 299.44 13.74 o -3 11 1 4425.55 4395.38 63.18 o -2 11 1 1390.18 1494.43 19.23 o -1 11 1 3612.52 3727.83 41.21 o 0 11 1 465.98 472.50 10.99 o 1 11 1 1107.00 1145.55 16.48 o 2 11 1 19.56 24.72 8.24 o 3 11 1 12918.67 13529.54 195.05 o 4 11 1 594.90 623.59 27.47 o 5 11 1 3813.11 4038.26 85.16 o 6 11 1 544.36 453.27 35.71 o 7 11 1 71.16 41.21 32.97 o -7 12 1 227.45 195.05 30.22 o -6 12 1 325.47 359.87 30.22 o -5 12 1 318.29 269.22 24.72 o -4 12 1 12705.35 13139.44 244.49 o -3 12 1 199.64 192.30 10.99 o -2 12 1 1105.34 1277.41 19.23 o -1 12 1 2.03 5.49 8.24 o 0 12 1 2916.84 3008.09 32.97 o 1 12 1 7.92 -8.24 8.24 o 2 12 1 2158.41 2318.56 32.97 o 3 12 1 475.41 420.31 16.48 o 4 12 1 13041.09 13892.15 260.98 o 5 12 1 656.46 629.09 32.97 o 6 12 1 18.12 57.69 30.22 o 7 12 1 105.22 85.16 35.71 o -7 13 1 14.05 54.94 32.97 o -6 13 1 954.72 906.55 46.70 o -5 13 1 3594.52 3925.63 101.64 o -4 13 1 119.27 90.65 16.48 o -3 13 1 748.28 717.00 19.23 o -2 13 1 2530.66 2565.80 38.46 o -1 13 1 6053.92 6376.05 79.67 o 0 13 1 778.99 821.39 16.48 o 1 13 1 810.34 865.34 19.23 o 2 13 1 731.25 719.74 16.48 o 3 13 1 6921.84 7461.16 131.86 o 4 13 1 66.41 38.46 19.23 o 5 13 1 485.96 447.78 30.22 o 6 13 1 1050.42 1021.93 49.45 o -6 14 1 54.40 21.98 27.47 o -5 14 1 803.97 741.72 35.71 o -4 14 1 2030.79 2225.16 52.20 o -3 14 1 3.80 0.00 13.74 o -2 14 1 3207.04 3293.79 52.20 o -1 14 1 1502.09 1499.92 30.22 o 0 14 1 3787.42 3887.17 54.94 o 1 14 1 3842.81 3887.17 60.44 o 2 14 1 2618.31 2821.29 46.70 o 3 14 1 44.36 32.97 13.74 o 4 14 1 1373.52 1428.50 46.70 o 5 14 1 448.53 439.54 32.97 o 6 14 1 167.94 145.60 32.97 o -6 15 1 222.35 225.26 41.21 o -5 15 1 12.64 -27.47 27.47 o -4 15 1 1305.40 1340.59 41.21 o -3 15 1 163.91 192.30 13.74 o -2 15 1 1043.84 1109.83 24.72 o -1 15 1 5106.72 5406.32 82.41 o 0 15 1 565.94 571.40 19.23 o 1 15 1 4381.82 4661.85 74.17 o 2 15 1 110.24 120.87 13.74 o 3 15 1 9.94 8.24 16.48 o 4 15 1 34.32 38.46 24.72 o 5 15 1 133.63 65.93 27.47 o -5 16 1 131.93 27.47 35.71 o -4 16 1 379.97 329.65 32.97 o -3 16 1 1183.09 1263.67 38.46 o -2 16 1 2702.68 2782.83 54.94 o -1 16 1 77.78 65.93 16.48 o 0 16 1 2621.41 2826.78 54.94 o 1 16 1 118.40 148.34 16.48 o 2 16 1 1701.31 1865.29 43.95 o 3 16 1 931.63 1008.19 38.46 o 4 16 1 206.28 241.75 32.97 o 5 16 1 9.21 10.99 32.97 o -4 17 1 384.83 409.32 41.21 o -3 17 1 398.87 412.07 32.97 o -2 17 1 1607.53 1634.53 49.45 o -1 17 1 467.01 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