#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210720.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_2210720_Fobs loop_ _publ_author_name 'Odoko, Mamiko' 'Nishikawa, Naoki' 'Okabe, Nobuo' _publ_section_title ; cyclo-Tetrakis[4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-olato-\kN^1^:\k^2^N^4^,O^3^]tetrakis[chloropalladium(II)] nonahydrate ; _journal_coeditor_code NG2082 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2419 _journal_page_last m2421 _journal_volume 62 _journal_year 2006 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.2600 _cell_length_b 12.2600 _cell_length_c 31.6500 _exptl_crystal_F_000 2792.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file ng2082Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I41/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.80 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+3/4, x+1/4, z+1/4' '-x+1/2, -y, z+1/2' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-y+5/4, x+3/4, z+3/4' '-x+1, -y+1/2, z+1' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'y-3/4, -x-1/4, -z-1/4' 'x-1/2, y, -z-1/2' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' 'x, y+1/2, -z' '-y-1/4, x-1/4, -z-1/4' 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 2 0 1086.84 1342.89 55.41 o 2 2 0 34249.44 32837.68 219.14 o -2 4 0 50043.51 44187.00 368.98 o 0 4 0 65638.65 60592.36 920.25 o 2 4 0 76611.24 59109.63 386.69 o 4 4 0 25159.76 21274.90 232.07 o -4 6 0 590.53 844.19 83.39 o -2 6 0 38601.89 35353.77 437.33 o 0 6 0 125099.13 133603.78 1273.23 o 2 6 0 9309.80 10465.39 203.18 o 4 6 0 6666.70 5634.71 151.32 o 6 6 0 22366.73 23949.38 435.65 o -6 8 0 195.18 380.34 119.64 o -4 8 0 20261.68 18727.40 467.53 o -2 8 0 557.07 1057.74 129.94 o 0 8 0 25392.81 24713.61 409.88 o 2 8 0 5060.79 6723.26 229.35 o 4 8 0 2385.50 2716.56 187.36 o 6 8 0 11899.79 12787.60 329.45 o 8 8 0 211.86 110.58 90.29 o -8 10 0 819.18 893.11 207.82 o -6 10 0 1077.39 1535.46 189.31 o -4 10 0 1777.28 1233.13 179.43 o -2 10 0 9198.33 8239.35 546.80 o 0 10 0 1521.17 1728.62 204.02 o 2 10 0 21422.88 23137.70 1179.62 o 4 10 0 11916.75 8770.28 396.22 o 6 10 0 224.78 72.66 106.22 o 8 10 0 1649.95 1966.15 274.19 o 10 10 0 1256.64 1610.76 255.89 o -10 12 0 150.86 250.20 160.20 o -8 12 0 1035.74 1350.32 252.86 o -6 12 0 3218.49 2556.14 302.69 o -4 12 0 812.22 529.41 206.89 o -2 12 0 3497.15 6206.45 730.12 o 0 12 0 1534.39 1197.75 195.63 o 2 12 0 909.78 706.79 176.99 o 4 12 0 2137.30 3048.40 303.72 o 6 12 0 955.95 1303.64 238.00 o 8 12 0 18.03 -8.58 88.15 o 10 12 0 0.51 7.56 89.33 o -6 14 0 21.21 -2.89 87.14 o -4 14 0 125.01 127.80 147.69 o -2 14 0 24.36 113.64 94.27 o 0 14 0 321.54 197.65 148.64 o 2 14 0 325.97 218.20 112.04 o 4 14 0 182.61 296.15 152.56 o 6 14 0 213.48 80.69 106.21 o -1 2 1 56743.36 56717.28 255.72 o 1 2 1 49468.25 41009.57 141.20 o -2 3 1 2810.78 1542.13 42.95 o 0 3 1 103879.28 88669.45 419.73 o 2 3 1 18361.39 16690.97 108.62 o -3 4 1 1528.08 1546.44 52.70 o -1 4 1 184343.59 184230.92 1369.02 o 1 4 1 107485.11 115177.38 473.88 o 3 4 1 54.14 23.50 19.36 o -4 5 1 8145.76 8471.85 128.10 o -2 5 1 2433.62 2599.91 73.81 o 0 5 1 1958.24 1386.95 67.24 o 2 5 1 10522.78 13119.29 120.85 o 4 5 1 1204.67 1403.99 62.79 o -5 6 1 6094.86 5658.59 123.40 o -3 6 1 23048.49 24227.39 251.40 o -1 6 1 9741.68 8162.47 159.32 o 1 6 1 61088.50 59832.67 431.11 o 3 6 1 43617.65 39199.72 303.28 o 5 6 1 4000.66 4478.89 107.19 o -6 7 1 385.73 479.24 73.18 o -4 7 1 11770.65 13023.57 209.96 o -2 7 1 4945.51 5240.01 153.15 o 0 7 1 1707.46 1694.20 96.48 o 2 7 1 21197.31 20363.08 266.07 o 4 7 1 7902.97 8344.92 150.81 o 6 7 1 2589.02 2640.51 119.26 o -7 8 1 1758.76 2003.31 132.25 o -5 8 1 813.87 770.64 88.42 o -3 8 1 229.48 221.22 69.98 o -1 8 1 537.49 394.32 72.50 o 1 8 1 1109.59 1339.61 94.57 o 3 8 1 2067.48 1733.51 107.03 o 5 8 1 685.02 1239.70 90.16 o 7 8 1 157.04 259.03 74.73 o -8 9 1 1029.46 891.87 127.79 o -6 9 1 2538.32 2629.07 151.70 o -4 9 1 101.89 115.65 64.89 o -2 9 1 2303.09 2714.04 173.13 o 0 9 1 9158.61 7941.60 192.46 o 2 9 1 0.49 -49.04 49.04 o 4 9 1 65.38 -38.89 47.90 o 6 9 1 5894.76 6569.62 201.33 o 8 9 1 42.71 57.56 66.77 o -9 10 1 462.56 362.48 103.30 o -7 10 1 2157.46 2768.77 175.86 o -5 10 1 1474.45 1484.12 141.00 o -3 10 1 2327.03 2509.92 158.02 o -1 10 1 7739.40 8371.80 424.99 o 1 10 1 7515.87 8014.00 269.12 o 3 10 1 4161.47 4209.92 189.21 o 5 10 1 5781.43 6280.00 227.27 o 7 10 1 687.90 587.15 104.15 o 9 10 1 9.26 -5.37 56.57 o -10 11 1 108.56 -14.05 78.20 o -8 11 1 13.11 -6.90 45.57 o -6 11 1 84.75 -56.42 80.25 o -4 11 1 21.43 -32.51 59.65 o -2 11 1 320.82 17.67 46.62 o 0 11 1 1322.34 613.01 90.99 o 2 11 1 285.56 580.02 97.50 o 4 11 1 0.50 11.43 56.10 o 6 11 1 1207.17 1330.32 130.60 o 8 11 1 47.29 89.63 68.72 o 10 11 1 72.75 -32.77 89.08 o -9 12 1 455.11 350.58 135.75 o -7 12 1 807.11 964.59 173.03 o -5 12 1 3039.51 3968.99 287.99 o -3 12 1 4756.64 4717.21 344.39 o -1 12 1 2.89 -42.82 42.98 o 1 12 1 1190.87 1859.17 146.52 o 3 12 1 3183.07 3438.88 200.54 o 5 12 1 927.97 1071.94 139.92 o 7 12 1 10.57 -9.40 57.22 o 9 12 1 189.47 142.66 120.99 o -8 13 1 10.44 -6.38 79.65 o -6 13 1 35.52 67.65 92.69 o -4 13 1 1270.17 1277.89 157.40 o -2 13 1 191.33 55.21 76.47 o 0 13 1 97.75 164.32 71.57 o 2 13 1 1104.60 1703.91 143.18 o 4 13 1 325.15 113.82 85.14 o 6 13 1 66.68 33.17 64.33 o 8 13 1 30.41 46.63 80.36 o -7 14 1 0.09 5.71 75.40 o -5 14 1 22.00 56.69 77.43 o -3 14 1 23.41 76.19 64.32 o -1 14 1 62.70 82.74 76.81 o 1 14 1 368.27 440.44 104.09 o 3 14 1 304.47 106.06 77.83 o 5 14 1 63.47 16.42 71.34 o 7 14 1 80.61 111.74 99.67 o -4 15 1 72.90 70.51 90.10 o -2 15 1 120.46 201.25 89.15 o 0 15 1 158.87 138.97 80.50 o 2 15 1 5.53 -30.49 68.75 o 4 15 1 45.00 114.26 92.08 o 0 2 2 114815.87 122675.66 603.42 o 2 2 2 544.99 468.95 25.26 o -1 3 2 28325.60 27688.50 250.67 o 1 3 2 71900.99 73131.52 261.44 o 3 3 2 95899.69 92653.48 396.97 o -2 4 2 1443.94 765.55 44.03 o 0 4 2 88473.38 87125.70 487.68 o 2 4 2 8225.18 8634.03 92.31 o 4 4 2 97.55 66.47 28.64 o -3 5 2 73.47 121.08 29.61 o -1 5 2 21885.14 20701.52 215.54 o 1 5 2 1399.53 1280.38 57.36 o 3 5 2 9096.64 8245.88 105.11 o 5 5 2 582.21 899.33 55.42 o -4 6 2 13393.86 12099.21 173.65 o -2 6 2 17619.34 18900.97 272.89 o 0 6 2 2629.43 2773.54 150.06 o 2 6 2 33340.53 34386.24 280.63 o 4 6 2 14040.57 15125.40 182.36 o 6 6 2 292.39 401.87 63.97 o -5 7 2 5521.17 6213.69 154.74 o -3 7 2 0.32 -1.64 25.44 o -1 7 2 30009.57 28076.97 423.42 o 1 7 2 22111.32 21860.67 262.92 o 3 7 2 86.63 41.67 39.37 o 5 7 2 12886.52 12874.69 197.54 o 7 7 2 4957.17 5309.07 173.40 o -6 8 2 2923.42 3002.83 143.70 o -4 8 2 31.75 -4.93 34.83 o -2 8 2 18.41 123.17 61.73 o 0 8 2 154.99 64.86 41.01 o 2 8 2 2472.10 2473.74 124.53 o 4 8 2 4.53 14.44 32.75 o 6 8 2 2083.18 2293.66 139.15 o 8 8 2 492.82 437.04 90.52 o -7 9 2 865.82 1124.44 120.54 o -5 9 2 933.78 735.43 106.48 o -3 9 2 18069.89 17114.15 381.51 o -1 9 2 4086.09 3606.50 290.95 o 1 9 2 4342.14 4713.63 153.30 o 3 9 2 13337.98 14757.17 288.68 o 5 9 2 273.12 262.38 73.13 o 7 9 2 17.14 -67.54 67.54 o 9 9 2 2189.35 2590.72 177.72 o -8 10 2 916.03 818.71 128.99 o -6 10 2 1396.72 1611.37 162.13 o -4 10 2 206.22 3.86 47.39 o -2 10 2 3053.06 3840.57 185.36 o 0 10 2 7555.30 6704.43 228.54 o 2 10 2 3318.02 3030.46 189.07 o 4 10 2 902.82 1522.11 140.12 o 6 10 2 3745.26 4070.93 193.53 o 8 10 2 20.03 81.79 69.16 o 10 10 2 10.32 97.92 103.02 o -9 11 2 20.27 19.61 64.06 o -7 11 2 374.96 317.22 113.98 o -5 11 2 219.22 213.37 102.41 o -3 11 2 28.82 -42.29 59.44 o -1 11 2 1121.94 1178.99 108.96 o 1 11 2 200.25 381.45 85.26 o 3 11 2 2263.53 1559.93 127.44 o 5 11 2 121.81 258.57 79.02 o 7 11 2 2.66 6.10 42.79 o 9 11 2 567.73 412.66 133.89 o 11 11 2 0.09 52.28 83.32 o -10 12 2 155.54 108.28 114.42 o -8 12 2 261.88 291.42 144.80 o -6 12 2 636.83 1214.25 190.97 o -4 12 2 2765.18 3964.39 225.43 o -2 12 2 401.07 166.75 79.77 o 0 12 2 9.55 -5.41 53.26 o 2 12 2 1551.00 2186.62 214.72 o 4 12 2 1333.92 1229.99 140.81 o 6 12 2 48.39 17.25 60.97 o 8 12 2 70.96 62.30 88.24 o 10 12 2 28.02 9.75 66.78 o -9 13 2 74.56 99.23 121.28 o -7 13 2 713.02 517.36 167.44 o -5 13 2 827.77 592.97 148.58 o -3 13 2 726.25 1194.31 145.71 o -1 13 2 1512.97 1595.52 169.79 o 1 13 2 2024.06 1559.66 174.39 o 3 13 2 698.43 751.01 159.52 o 5 13 2 897.80 1040.96 153.50 o 7 13 2 207.07 80.35 88.13 o 9 13 2 22.13 12.33 76.92 o -6 14 2 8.81 44.27 90.10 o -4 14 2 28.68 3.86 47.09 o -2 14 2 3.96 31.55 60.57 o 0 14 2 55.64 117.83 87.66 o 2 14 2 373.14 388.04 114.64 o 4 14 2 86.33 62.13 82.87 o 6 14 2 0.60 -2.93 44.49 o -5 15 2 432.10 496.47 122.28 o -3 15 2 407.17 233.63 104.73 o -1 15 2 194.00 368.44 120.26 o 1 15 2 321.42 552.87 125.20 o 3 15 2 116.56 112.99 83.74 o 5 15 2 21.81 55.02 97.73 o -1 2 3 17989.96 12403.72 74.33 o 1 2 3 43211.26 53736.80 256.40 o -2 3 3 167503.64 167368.31 602.72 o 0 3 3 114958.87 125762.11 830.99 o 2 3 3 35992.16 37072.13 201.38 o -3 4 3 31217.11 30985.02 213.01 o -1 4 3 1521.69 953.19 50.75 o 1 4 3 1643.07 1532.46 49.82 o 3 4 3 33721.82 30423.97 195.72 o -4 5 3 8081.83 6315.77 111.45 o -2 5 3 5421.12 3964.01 88.38 o 0 5 3 6780.80 6573.40 128.82 o 2 5 3 6768.78 6146.05 82.09 o 4 5 3 239.34 305.24 41.66 o -5 6 3 22.39 69.45 41.77 o -3 6 3 13610.29 15201.21 193.87 o -1 6 3 27004.83 26726.25 275.34 o 1 6 3 4828.58 4901.00 111.93 o 3 6 3 298.45 369.76 47.49 o 5 6 3 6149.39 6480.33 149.08 o -6 7 3 5563.47 6692.64 170.04 o -4 7 3 3012.95 3072.83 132.49 o -2 7 3 11053.13 10842.23 188.61 o 0 7 3 21089.33 20657.98 446.42 o 2 7 3 14295.25 14041.87 195.32 o 4 7 3 14849.82 14498.83 198.81 o 6 7 3 12064.00 12480.28 219.48 o -7 8 3 554.59 494.00 87.82 o -5 8 3 2081.26 2498.97 136.65 o -3 8 3 5868.00 6106.88 177.40 o -1 8 3 13317.20 14132.52 224.78 o 1 8 3 5363.87 4563.15 130.33 o 3 8 3 15319.68 16174.48 249.46 o 5 8 3 310.04 184.49 49.36 o 7 8 3 856.01 649.56 94.00 o -8 9 3 1548.20 1698.98 153.89 o -6 9 3 5141.46 5651.80 205.48 o -4 9 3 7912.52 8306.72 256.11 o -2 9 3 9957.62 10505.59 319.69 o 0 9 3 5209.69 5443.85 145.28 o 2 9 3 16145.10 17821.95 443.31 o 4 9 3 4737.69 4718.16 162.93 o 6 9 3 615.92 623.96 84.27 o 8 9 3 211.27 290.63 84.48 o -9 10 3 540.20 384.66 114.88 o -7 10 3 42.78 19.39 48.87 o -5 10 3 1.10 27.79 57.08 o -3 10 3 351.07 116.75 69.18 o -1 10 3 2.18 -10.75 40.33 o 1 10 3 430.74 1074.86 131.88 o 3 10 3 5309.80 5382.41 216.70 o 5 10 3 532.56 526.88 97.54 o 7 10 3 96.18 10.22 39.84 o 9 10 3 978.73 1305.64 155.22 o -10 11 3 2.03 45.53 84.16 o -8 11 3 217.02 157.11 87.56 o -6 11 3 113.27 -68.83 82.63 o -4 11 3 26.31 -15.19 51.99 o -2 11 3 3.41 -4.83 37.24 o 0 11 3 0.35 -37.58 53.15 o 2 11 3 483.90 462.98 114.30 o 4 11 3 329.61 190.82 82.47 o 6 11 3 308.99 133.71 68.76 o 8 11 3 11.97 -0.71 50.97 o 10 11 3 58.03 86.88 93.67 o -9 12 3 7.68 -5.46 76.51 o -7 12 3 711.95 564.82 149.92 o -5 12 3 414.03 261.80 136.43 o -3 12 3 38.74 -16.14 55.09 o -1 12 3 109.58 85.86 75.86 o 1 12 3 13.52 -12.31 42.38 o 3 12 3 1.70 -36.04 59.37 o 5 12 3 329.84 452.28 112.40 o 7 12 3 225.53 124.62 84.11 o 9 12 3 154.75 71.29 108.89 o -8 13 3 232.57 381.23 140.79 o -6 13 3 908.85 957.40 184.41 o -4 13 3 2148.52 2342.49 204.02 o -2 13 3 1743.95 2403.44 233.27 o 0 13 3 2304.80 3106.37 277.12 o 2 13 3 2817.89 2934.31 259.34 o 4 13 3 1120.20 1195.12 149.00 o 6 13 3 1066.43 1446.05 188.08 o 8 13 3 61.60 79.31 122.63 o -7 14 3 62.49 7.41 68.65 o -5 14 3 219.37 271.79 105.87 o -3 14 3 159.36 55.85 64.69 o -1 14 3 199.37 176.18 85.72 o 1 14 3 58.42 12.34 57.18 o 3 14 3 0.48 -51.35 66.61 o 5 14 3 55.98 70.23 69.80 o 7 14 3 0.21 30.85 89.30 o -4 15 3 778.96 772.30 136.97 o -2 15 3 523.99 446.73 108.20 o 0 15 3 347.96 264.99 120.56 o 2 15 3 247.34 258.55 92.07 o 4 15 3 230.14 224.50 96.86 o 1 1 4 9016.22 8901.92 47.59 o 0 2 4 24844.52 33665.85 242.72 o 2 2 4 2016.13 1916.84 44.03 o -1 3 4 83621.22 88462.24 437.23 o 1 3 4 142243.00 144925.19 501.93 o 3 3 4 12411.01 12155.39 106.36 o -2 4 4 20241.51 13349.05 119.47 o 0 4 4 24616.44 23227.12 237.64 o 2 4 4 26290.32 29464.00 186.85 o 4 4 4 17351.63 19666.80 179.21 o -3 5 4 26898.35 24903.14 227.12 o -1 5 4 3730.05 5138.92 107.09 o 1 5 4 2646.10 2749.99 68.29 o 3 5 4 32617.03 35167.77 253.18 o 5 5 4 1591.35 1559.65 75.03 o -4 6 4 3215.11 3137.04 122.67 o -2 6 4 4654.84 4087.82 128.35 o 0 6 4 10291.35 9112.23 163.50 o 2 6 4 594.16 604.61 55.27 o 4 6 4 1323.90 1542.61 78.53 o 6 6 4 11.55 -44.96 44.96 o -5 7 4 2487.12 2643.54 103.65 o -3 7 4 37981.14 41545.66 456.72 o -1 7 4 8777.27 8406.92 167.10 o 1 7 4 7748.59 7114.40 137.92 o 3 7 4 46209.29 46828.71 418.31 o 5 7 4 1066.90 1003.91 70.31 o 7 7 4 119.43 144.74 53.59 o -6 8 4 3465.09 3564.23 157.61 o -4 8 4 52.76 105.33 53.91 o -2 8 4 4234.08 4128.76 154.85 o 0 8 4 1650.46 1276.06 114.86 o 2 8 4 164.12 299.67 63.85 o 4 8 4 1108.77 816.24 76.21 o 6 8 4 314.12 213.22 63.59 o 8 8 4 81.10 118.89 66.56 o -7 9 4 7730.19 8465.22 265.69 o -5 9 4 4908.58 5599.97 208.42 o -3 9 4 3310.59 3663.24 173.46 o -1 9 4 26196.02 27123.21 711.48 o 1 9 4 14020.48 14211.07 392.70 o 3 9 4 282.36 431.18 75.22 o 5 9 4 8299.11 9962.66 337.71 o 7 9 4 2688.56 3031.23 155.71 o 9 9 4 407.10 358.79 118.90 o -8 10 4 65.15 134.61 85.31 o -6 10 4 374.77 302.25 104.02 o -4 10 4 571.58 694.60 95.09 o -2 10 4 2877.21 3319.41 237.87 o 0 10 4 279.74 304.55 77.23 o 2 10 4 131.65 132.56 56.90 o 4 10 4 529.31 535.36 86.87 o 6 10 4 57.65 398.39 128.85 o 8 10 4 586.64 363.74 98.10 o 10 10 4 19.98 -9.60 51.33 o -9 11 4 92.20 40.43 67.81 o -7 11 4 26.03 20.64 66.64 o -5 11 4 26.91 78.99 76.26 o -3 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