#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:34:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180767 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/88/2008879.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_2008879_Fobs loop_ _publ_author_name 'Hubin, T. J.' 'Alcock, N. W.' 'Busch, D. H.' _publ_section_title ; The square-pyramidal Pd^II^ complex of a cross-bridged tetraazamacrocycle ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1404 _journal_page_last 1406 _journal_volume 55 _journal_year 1999 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.392 _cell_angle_gamma 90.000 _cell_length_a 29.7207 _cell_length_b 7.7934 _cell_length_c 17.2154 _exptl_crystal_F_000 1936.00 _reflns_d_resolution_high 0.7427 _cod_data_source_file cf1310sup2.hkl _cod_data_source_block timpd4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' timpd4 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 492.90 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 46759.65 40730.34 924.76 o 8 0 0 22740.82 19885.30 577.81 o 10 0 0 96344.45 93139.66 2002.83 o 12 0 0 13775.07 12580.44 507.88 o 14 0 0 106057.27 93192.11 2092.03 o 16 0 0 25722.40 25770.08 862.45 o 18 0 0 170.23 194.99 227.72 o 20 0 0 20875.36 20538.42 849.01 o 22 0 0 1377.27 1543.81 344.26 o 24 0 0 14304.40 14745.10 776.39 o 26 0 0 36763.14 37553.96 1315.20 o 28 0 0 1894.90 1730.29 501.60 o 30 0 0 9227.28 9488.79 847.66 o 32 0 0 215.24 445.12 581.84 o 34 0 0 153.32 105.34 493.09 o 36 0 0 1202.64 1512.43 731.56 o 1 1 0 4497.67 4696.09 113.34 o 3 1 0 12757.87 12297.40 472.45 o 5 1 0 547.42 478.06 67.71 o 7 1 0 4201.95 3717.03 136.38 o 9 1 0 853.22 819.81 107.37 o 11 1 0 2985.90 2674.18 156.30 o 13 1 0 11872.85 10824.21 355.52 o 15 1 0 2612.12 2104.73 228.49 o 17 1 0 237.64 178.60 164.00 o 19 1 0 361.40 281.45 205.47 o 21 1 0 30.56 -107.16 180.65 o 23 1 0 3133.23 2933.62 329.21 o 25 1 0 5548.27 6034.66 435.07 o 27 1 0 742.02 497.03 300.96 o 29 1 0 0.36 92.40 328.00 o 31 1 0 4.50 -17.01 308.27 o 33 1 0 18.50 -92.81 355.12 o 35 1 0 70.97 235.39 429.00 o 37 1 0 236.81 -62.62 488.68 o 0 2 0 112767.34 128046.61 3245.63 o 2 2 0 371.94 586.32 64.38 o 4 2 0 76013.05 71617.00 1175.25 o 6 2 0 13919.89 11500.14 473.97 o 8 2 0 210.31 208.75 100.34 o 10 2 0 120564.88 116925.76 2399.76 o 12 2 0 4302.28 3568.27 182.81 o 14 2 0 40889.71 38282.41 603.62 o 16 2 0 19371.05 18643.23 411.23 o 18 2 0 9888.88 9346.69 400.33 o 20 2 0 14315.81 13482.13 1095.55 o 22 2 0 845.13 705.81 324.77 o 24 2 0 8039.42 7363.34 440.24 o 26 2 0 9380.27 8749.19 484.49 o 28 2 0 2147.40 1732.59 383.36 o 30 2 0 11392.82 11158.13 604.68 o 32 2 0 37.48 -115.78 345.30 o 34 2 0 2801.52 2887.13 549.22 o 36 2 0 3077.16 3661.86 547.05 o 1 3 0 13476.77 12119.23 379.60 o 3 3 0 11852.28 12330.56 349.97 o 5 3 0 1237.92 1125.95 136.29 o 7 3 0 169.88 177.36 107.46 o 9 3 0 18762.37 19805.50 869.76 o 11 3 0 10237.80 10469.41 438.03 o 13 3 0 29103.74 29559.66 527.69 o 15 3 0 360.20 448.32 156.67 o 17 3 0 673.73 482.73 153.02 o 19 3 0 229.54 228.52 167.45 o 21 3 0 132.90 73.52 212.05 o 23 3 0 2243.35 2119.32 349.19 o 25 3 0 1031.46 451.21 439.74 o 27 3 0 2625.59 2223.75 373.53 o 29 3 0 0.57 -19.33 394.02 o 31 3 0 2.35 -26.29 356.16 o 33 3 0 29.75 162.71 424.44 o 35 3 0 18.42 95.05 435.41 o 0 4 0 441.35 364.88 157.89 o 2 4 0 24.12 -20.95 75.71 o 4 4 0 39311.78 37319.44 866.94 o 6 4 0 41081.92 42714.93 677.61 o 8 4 0 3152.46 2987.90 197.07 o 10 4 0 59357.18 60538.37 1375.29 o 12 4 0 12848.92 11630.41 324.95 o 14 4 0 20345.15 20444.87 397.96 o 16 4 0 18214.79 18723.56 468.49 o 18 4 0 7944.98 7097.65 319.74 o 20 4 0 25154.97 24499.02 919.79 o 22 4 0 6462.30 6528.78 454.35 o 24 4 0 4009.61 3339.06 435.17 o 26 4 0 3332.22 3249.05 485.47 o 28 4 0 1381.67 1464.85 406.45 o 30 4 0 5398.18 5128.08 560.29 o 32 4 0 382.99 485.36 445.22 o 34 4 0 4393.94 5449.75 693.21 o 1 5 0 3879.29 3726.35 184.17 o 3 5 0 5075.56 4882.29 196.10 o 5 5 0 946.29 841.66 147.94 o 7 5 0 16161.60 15020.31 819.15 o 9 5 0 1121.96 880.82 170.80 o 11 5 0 1319.56 1282.23 198.04 o 13 5 0 293.47 79.62 160.62 o 15 5 0 7125.37 6973.04 452.91 o 17 5 0 3151.40 3177.59 293.75 o 19 5 0 339.19 281.32 235.99 o 21 5 0 4041.66 3612.90 314.31 o 23 5 0 8037.94 8039.30 442.85 o 25 5 0 106.27 350.24 309.45 o 27 5 0 1374.16 1172.66 463.50 o 29 5 0 77.51 422.69 423.15 o 31 5 0 1161.37 1112.05 474.21 o 33 5 0 832.12 1434.88 731.56 o 0 6 0 4398.32 4160.68 571.76 o 2 6 0 9317.99 8648.89 363.30 o 4 6 0 3170.80 3041.23 200.69 o 6 6 0 18640.93 18085.66 648.17 o 8 6 0 12742.06 12434.13 431.10 o 10 6 0 303.18 521.29 183.56 o 12 6 0 22.86 -118.76 166.41 o 14 6 0 2995.21 3243.32 294.81 o 16 6 0 8624.56 8655.10 342.88 o 18 6 0 435.56 505.84 256.67 o 20 6 0 13918.76 15189.37 531.96 o 22 6 0 6.21 199.38 243.60 o 24 6 0 6045.90 5315.40 402.25 o 26 6 0 1771.21 2095.67 519.77 o 28 6 0 233.86 169.50 412.68 o 30 6 0 3520.92 3790.71 640.67 o 1 7 0 3561.04 3330.78 234.49 o 3 7 0 9471.18 10236.90 333.33 o 5 7 0 201.97 200.39 164.93 o 7 7 0 15743.01 16140.19 396.73 o 9 7 0 1655.37 1465.65 245.20 o 11 7 0 2537.27 2504.70 313.54 o 13 7 0 2642.91 2489.54 299.82 o 15 7 0 58.05 167.37 259.28 o 17 7 0 4752.74 4951.09 331.05 o 19 7 0 1757.24 1672.11 314.20 o 21 7 0 1832.74 2535.45 466.49 o 23 7 0 2746.81 3059.64 401.56 o 25 7 0 131.52 45.64 306.78 o 27 7 0 2033.09 2111.10 603.18 o 0 8 0 3557.05 3433.05 385.88 o 2 8 0 6071.92 6038.91 316.44 o 4 8 0 2170.67 1842.31 305.00 o 6 8 0 4710.88 4743.93 378.37 o 8 8 0 2229.74 1947.68 297.86 o 10 8 0 2434.40 2817.21 312.68 o 12 8 0 119.02 185.47 271.36 o 14 8 0 434.74 208.37 301.97 o 16 8 0 2719.44 2824.72 400.75 o 18 8 0 29.80 169.09 268.44 o 20 8 0 1466.41 1605.99 407.86 o 22 8 0 9.62 163.81 346.78 o 24 8 0 3619.65 3554.09 590.82 o 1 9 0 3.46 -416.88 416.88 o 3 9 0 5781.22 6583.77 472.77 o 5 9 0 877.74 639.72 345.79 o 7 9 0 5663.13 6136.86 442.71 o 9 9 0 428.15 821.99 332.92 o 11 9 0 4931.22 5407.35 428.97 o 13 9 0 4543.78 5109.99 711.39 o 15 9 0 608.25 653.43 524.91 o 17 9 0 4891.35 5435.17 655.06 o 19 9 0 1199.15 1717.74 962.42 o 10 10 0 1873.69 2814.63 835.56 o -37 1 1 176.22 327.05 437.60 o -35 1 1 1238.87 1094.21 457.31 o -33 1 1 4099.88 4259.11 544.59 o -31 1 1 1571.34 1683.92 442.01 o -29 1 1 21471.84 23316.55 1222.86 o -27 1 1 74.07 48.17 251.49 o -25 1 1 11440.04 11157.46 525.27 o -23 1 1 10651.68 10282.65 457.34 o -21 1 1 73.36 156.28 200.48 o -19 1 1 46252.09 43794.52 888.78 o -17 1 1 106.04 17.97 151.81 o -15 1 1 126544.36 121055.44 1873.58 o -13 1 1 53518.01 50030.93 705.53 o -11 1 1 10725.07 9472.04 232.58 o -9 1 1 111085.21 97749.80 1633.25 o -7 1 1 8420.81 7772.03 195.68 o -5 1 1 93272.33 87342.73 1286.01 o -3 1 1 126389.72 116306.42 2051.94 o -1 1 1 87299.98 88145.20 1406.85 o 1 1 1 230608.58 246241.77 2298.95 o 3 1 1 826.96 943.58 59.23 o 5 1 1 30216.48 27612.38 1253.94 o 7 1 1 46312.42 41338.82 1143.03 o 9 1 1 34910.38 32063.20 1448.78 o 11 1 1 113959.34 112604.98 1704.36 o 13 1 1 0.17 55.72 130.01 o 15 1 1 22959.85 21969.36 550.17 o 17 1 1 22104.66 21038.18 918.04 o 19 1 1 782.80 672.37 232.80 o 21 1 1 9461.69 10193.64 459.42 o 23 1 1 1582.98 1577.64 302.77 o 25 1 1 7057.45 7955.21 549.57 o 27 1 1 7583.81 8773.41 541.72 o 29 1 1 645.12 859.40 352.34 o 31 1 1 10266.34 10649.49 634.11 o 33 1 1 0.57 210.21 447.59 o 35 1 1 4602.08 5083.86 636.12 o -36 2 1 29.09 97.15 403.94 o -34 2 1 341.44 698.18 466.89 o -32 2 1 800.94 641.32 399.66 o -30 2 1 453.15 251.20 357.68 o -28 2 1 3792.06 4314.08 581.39 o -26 2 1 1165.68 1090.50 359.64 o -24 2 1 3920.70 4180.38 384.07 o -22 2 1 0.63 -12.16 201.90 o -20 2 1 898.81 779.92 245.81 o -18 2 1 12582.95 11445.42 339.29 o -16 2 1 1464.01 1492.73 173.05 o -14 2 1 28.61 41.33 115.07 o -12 2 1 1242.01 1040.94 144.80 o -10 2 1 1886.75 1516.62 97.59 o -8 2 1 6893.98 6939.85 151.17 o -6 2 1 3961.52 4044.11 200.57 o -4 2 1 52722.61 54286.89 901.93 o -2 2 1 121955.28 130441.33 1392.16 o 0 2 1 492.74 552.28 81.53 o 2 2 1 1134.32 1187.47 95.38 o 4 2 1 916.47 709.19 93.58 o 6 2 1 62012.04 66524.71 708.86 o 8 2 1 24018.38 26140.99 612.11 o 10 2 1 18209.94 19685.94 612.94 o 12 2 1 3912.28 3260.20 181.31 o 14 2 1 1402.49 892.38 182.56 o 16 2 1 9620.14 8692.56 597.76 o 18 2 1 2198.32 2108.11 253.73 o 20 2 1 218.68 267.77 204.96 o 22 2 1 14376.55 13458.72 962.64 o 24 2 1 4.39 -5.00 249.52 o 26 2 1 1066.78 793.65 312.96 o 28 2 1 1534.90 1841.54 390.45 o 30 2 1 861.03 865.63 363.06 o 32 2 1 389.17 261.78 575.57 o 34 2 1 11.89 424.93 385.29 o 36 2 1 808.86 1329.08 501.59 o -35 3 1 4721.82 5249.34 638.49 o -33 3 1 4926.33 5007.91 572.75 o -31 3 1 391.69 53.83 619.05 o -29 3 1 9904.47 10033.70 625.77 o -27 3 1 198.81 104.66 253.38 o -25 3 1 15471.15 14542.27 589.48 o -23 3 1 4646.17 4225.66 362.92 o -21 3 1 5884.22 5199.33 298.04 o -19 3 1 38900.62 36856.02 819.15 o -17 3 1 6937.84 6462.08 274.76 o -15 3 1 25716.17 24937.39 517.78 o -13 3 1 14315.12 13136.98 288.36 o -11 3 1 29873.29 29574.46 657.29 o -9 3 1 91668.13 87937.77 1994.15 o -7 3 1 2096.27 1980.62 137.42 o -5 3 1 65487.04 68665.57 803.52 o -3 3 1 48693.71 46683.73 917.77 o -1 3 1 3834.44 3597.11 118.71 o 1 3 1 59155.37 64654.42 941.40 o 3 3 1 103.15 303.03 106.49 o 5 3 1 95583.29 94652.27 2260.34 o 7 3 1 49378.79 47106.92 660.99 o 9 3 1 2669.43 2149.42 255.37 o 11 3 1 26329.61 25604.60 712.77 o 13 3 1 1060.04 1220.15 171.98 o 15 3 1 24022.96 22304.87 462.58 o 17 3 1 9145.85 8125.33 414.45 o 19 3 1 16231.60 14834.13 940.90 o 21 3 1 36452.14 35007.65 844.06 o 23 3 1 2757.48 2501.41 339.62 o 25 3 1 9975.79 8714.53 497.11 o 27 3 1 5025.29 4630.62 450.25 o 29 3 1 3191.58 2969.55 452.06 o 31 3 1 6228.91 6857.51 595.40 o 33 3 1 1.60 82.78 362.75 o 35 3 1 2431.11 2836.66 839.37 o -34 4 1 539.47 -29.08 388.47 o -32 4 1 1041.22 839.81 426.59 o -30 4 1 627.51 703.63 360.91 o -28 4 1 1328.19 1409.99 397.13 o -26 4 1 83.23 23.09 296.42 o -24 4 1 914.15 652.04 262.57 o -22 4 1 4128.67 4246.64 317.70 o -20 4 1 4207.72 3616.33 278.97 o -18 4 1 2187.42 2176.43 253.86 o -16 4 1 2558.55 2271.52 216.44 o -14 4 1 864.05 761.16 153.30 o -12 4 1 376.76 344.68 148.83 o -10 4 1 3642.46 3654.95 214.15 o -8 4 1 6101.09 5388.05 224.01 o -6 4 1 13021.04 12205.74 302.97 o -4 4 1 99.28 25.72 74.40 o -2 4 1 19640.16 19554.17 272.66 o 0 4 1 7849.60 7548.75 447.15 o 2 4 1 6007.57 6425.36 191.68 o 4 4 1 6693.30 6526.75 236.21 o 6 4 1 1566.25 1594.32 161.19 o 8 4 1 31681.19 33339.25 598.90 o 10 4 1 2967.95 2737.87 203.45 o 12 4 1 10507.35 10324.50 276.79 o 14 4 1 8866.12 9025.48 333.83 o 16 4 1 1111.45 1141.56 192.51 o 18 4 1 5959.70 5676.91 293.35 o 20 4 1 382.81 312.30 203.55 o 22 4 1 5189.24 4891.77 430.83 o 24 4 1 541.17 121.49 299.18 o 26 4 1 816.28 404.37 313.87 o 28 4 1 17.35 -54.09 327.37 o 30 4 1 41.50 -146.83 324.19 o 32 4 1 840.29 620.31 467.85 o 34 4 1 1540.55 2166.45 794.32 o -33 5 1 1284.77 1503.36 549.08 o -31 5 1 409.33 638.95 480.52 o -29 5 1 3448.27 3706.42 571.15 o -27 5 1 1687.33 1967.61 423.78 o -25 5 1 9023.03 9211.15 438.49 o -23 5 1 4992.12 5212.93 358.83 o -21 5 1 4036.50 4561.48 343.41 o -19 5 1 8315.85 8121.43 380.61 o -17 5 1 3356.99 3284.41 277.66 o -15 5 1 689.91 687.11 198.21 o -13 5 1 7230.22 6469.51 321.14 o -11 5 1 5980.47 5077.56 343.62 o -9 5 1 11936.39 11514.28 409.37 o -7 5 1 8.98 -109.15 114.30 o -5 5 1 13437.44 13445.70 416.77 o -3 5 1 15087.83 15637.35 313.73 o -1 5 1 446.89 220.32 121.07 o 1 5 1 27407.61 28133.63 431.41 o 3 5 1 24.42 -85.93 110.33 o 5 5 1 20360.91 18249.96 720.57 o 7 5 1 6292.07 5724.15 253.82 o 9 5 1 198.49 378.82 169.27 o 11 5 1 9647.36 9289.76 436.57 o 13 5 1 2107.08 1762.09 228.40 o 15 5 1 29906.31 29141.69 1190.05 o 17 5 1 3709.08 3352.37 286.31 o 19 5 1 6131.04 5605.28 330.53 o 21 5 1 11745.76 12224.30 503.72 o 23 5 1 2106.01 1913.47 381.09 o 25 5 1 5807.06 5078.88 659.62 o 27 5 1 1966.32 1463.39 435.67 o 29 5 1 2634.32 2484.31 481.38 o 31 5 1 2502.85 2779.85 566.83 o -30 6 1 1719.78 1349.25 537.09 o -28 6 1 36.17 -260.44 374.36 o -26 6 1 209.21 501.34 311.24 o -24 6 1 199.11 13.06 254.95 o -22 6 1 4507.93 5004.38 386.29 o -20 6 1 3154.22 3080.26 343.86 o -18 6 1 7271.65 7722.01 352.90 o -16 6 1 5337.54 5797.92 355.08 o -14 6 1 722.45 668.49 222.42 o -12 6 1 6523.37 7256.78 336.63 o -10 6 1 3805.86 3603.41 276.66 o -8 6 1 9287.14 8904.14 283.62 o -6 6 1 26808.42 28647.99 564.39 o -4 6 1 85.93 -0.68 127.43 o -2 6 1 2006.81 2196.62 190.87 o 0 6 1 779.27 680.77 157.04 o 2 6 1 6368.08 5849.05 284.66 o 4 6 1 6853.06 6781.29 250.65 o 6 6 1 3740.13 3446.61 237.16 o 8 6 1 36149.56 38119.92 576.86 o 10 6 1 338.24 293.75 191.51 o 12 6 1 3884.02 3882.60 294.06 o 14 6 1 590.50 780.27 222.00 o 16 6 1 735.55 714.26 252.98 o 18 6 1 7078.39 6808.76 420.86 o 20 6 1 1532.25 1396.52 285.61 o 22 6 1 2441.58 2912.09 349.83 o 24 6 1 899.19 960.41 397.78 o 26 6 1 70.06 175.01 381.78 o 28 6 1 1242.13 1405.55 528.72 o 30 6 1 267.77 -196.50 388.24 o -27 7 1 1280.39 1514.48 575.27 o -25 7 1 1600.09 1650.27 386.89 o -23 7 1 3230.23 3412.29 421.70 o -21 7 1 2244.86 1876.09 365.29 o -19 7 1 706.54 517.44 287.57 o -17 7 1 450.76 339.32 241.95 o -15 7 1 7807.69 7565.11 405.23 o -13 7 1 8948.44 9212.59 404.23 o -11 7 1 450.71 211.73 218.85 o -9 7 1 7210.00 6989.97 367.34 o -7 7 1 277.06 45.42 179.74 o -5 7 1 2103.52 2405.06 284.00 o -3 7 1 1216.29 1115.54 185.62 o -1 7 1 3040.02 2889.91 226.14 o 1 7 1 14492.89 15438.72 410.33 o 3 7 1 997.00 888.32 203.33 o 5 7 1 13223.62 13123.46 436.67 o 7 7 1 525.63 332.71 167.73 o 9 7 1 4417.93 4241.72 269.33 o 11 7 1 17567.41 18584.07 574.01 o 13 7 1 1727.45 1602.18 287.13 o 15 7 1 11683.67 12314.99 427.99 o 17 7 1 4788.60 4864.71 452.57 o 19 7 1 369.77 594.81 294.50 o 21 7 1 399.08 303.05 276.28 o 23 7 1 22.58 269.03 318.65 o 25 7 1 5123.18 5179.57 784.68 o 27 7 1 2750.12 2922.92 659.72 o -24 8 1 19.70 104.58 411.41 o -22 8 1 2303.36 2625.46 462.18 o -20 8 1 643.00 1011.43 385.40 o -18 8 1 745.98 561.44 276.14 o -16 8 1 3575.93 4188.94 448.58 o 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