#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/55/2015552.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_2015552_Fobs loop_ _publ_author_name 'Spencer, Lara C.' 'Guzei, Ilia A.' 'Ojwach, Stephen O.' 'Darkwa, James' _publ_section_title ; trans-Bis[3,5-bis(trifluoromethyl)-1H-pyrazole-\kN^2^]dichloropalladium(II) monohydrate ; _journal_coeditor_code GA3015 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m421 _journal_page_last m423 _journal_volume 62 _journal_year 2006 _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 96.480 _cell_angle_gamma 90.000 _cell_length_a 12.5046 _cell_length_b 8.1964 _cell_length_c 18.3119 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7994 _[local]_cod_data_source_file ga3015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DAR010 IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.89 _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 2671.68 2804.03 46.31 o 4 0 0 63.79 43.01 6.27 o 6 0 0 1179.78 1229.56 29.00 o 8 0 0 3086.05 3165.80 78.92 o 10 0 0 1772.45 1881.24 41.06 o 12 0 0 4806.18 5065.70 94.48 o 14 0 0 14275.35 15560.93 261.94 o 1 1 0 29279.43 30548.93 282.02 o 2 1 0 3329.51 3406.37 35.66 o 3 1 0 63.93 30.64 4.53 o 4 1 0 705.52 676.15 14.07 o 5 1 0 20.29 27.03 1.99 o 6 1 0 5005.46 4819.83 50.77 o 7 1 0 1365.84 1439.63 16.88 o 8 1 0 4353.81 4463.72 45.11 o 9 1 0 15.08 27.99 3.47 o 10 1 0 112.16 135.94 6.16 o 11 1 0 450.53 379.13 11.31 o 12 1 0 1154.61 1184.90 31.72 o 13 1 0 4202.91 4101.24 57.14 o 14 1 0 0.45 2.71 6.81 o 15 1 0 3410.88 3462.04 61.74 o 0 2 0 21555.64 22657.25 293.59 o 1 2 0 15753.15 16893.36 154.86 o 2 2 0 529.76 560.46 7.19 o 3 2 0 617.69 527.63 6.97 o 4 2 0 1623.11 1639.29 19.83 o 5 2 0 16765.95 17280.50 174.95 o 6 2 0 34.60 16.72 3.37 o 7 2 0 30981.05 31136.20 312.68 o 8 2 0 12.42 15.68 3.13 o 9 2 0 29271.60 30072.18 303.59 o 10 2 0 143.22 111.85 5.90 o 11 2 0 1212.47 1227.17 19.68 o 12 2 0 91.42 108.86 14.66 o 13 2 0 1337.18 1335.52 30.36 o 14 2 0 0.17 -0.78 6.69 o 15 2 0 137.92 111.17 11.30 o 1 3 0 5.02 4.05 1.46 o 2 3 0 366.93 306.96 6.26 o 3 3 0 664.74 655.05 10.58 o 4 3 0 3863.36 4193.48 41.48 o 5 3 0 325.49 379.47 7.82 o 6 3 0 6338.00 6347.65 68.39 o 7 3 0 3972.58 3970.01 48.93 o 8 3 0 8810.96 8931.82 100.02 o 9 3 0 1496.01 1444.71 21.34 o 10 3 0 530.88 548.93 13.87 o 11 3 0 226.24 217.80 9.42 o 12 3 0 641.47 706.51 17.26 o 13 3 0 800.84 793.85 25.72 o 14 3 0 330.17 353.23 15.69 o 0 4 0 50267.89 52172.62 824.59 o 1 4 0 16.26 11.39 2.25 o 2 4 0 15971.09 16687.60 154.39 o 3 4 0 8.86 7.18 1.99 o 4 4 0 6821.01 7169.65 69.20 o 5 4 0 1.76 2.92 2.32 o 6 4 0 4.68 11.40 3.88 o 7 4 0 12.76 14.97 4.39 o 8 4 0 0.06 -0.36 3.40 o 9 4 0 1104.53 1052.26 20.44 o 10 4 0 1592.68 1485.28 26.34 o 11 4 0 69.02 82.11 9.65 o 12 4 0 3351.55 3399.63 58.04 o 13 4 0 192.05 208.37 11.21 o 14 4 0 5075.40 5159.41 84.69 o 1 5 0 5352.98 5234.88 52.19 o 2 5 0 71.58 69.69 3.99 o 3 5 0 2400.61 2452.69 27.07 o 4 5 0 50.49 40.18 5.18 o 5 5 0 2282.67 2296.87 29.09 o 6 5 0 9.26 14.39 4.57 o 7 5 0 482.04 467.56 13.82 o 8 5 0 954.15 906.45 18.77 o 9 5 0 0.85 -1.30 5.52 o 10 5 0 588.62 563.10 15.34 o 11 5 0 1520.06 1404.41 27.04 o 12 5 0 9.65 14.70 6.56 o 13 5 0 2855.67 2741.61 44.62 o 0 6 0 602.92 551.31 17.44 o 1 6 0 1.24 9.90 7.18 o 2 6 0 21.74 38.28 3.37 o 3 6 0 268.53 305.33 8.92 o 4 6 0 5564.95 5664.60 72.06 o 5 6 0 8972.43 9068.36 127.37 o 6 6 0 26.48 8.71 4.35 o 7 6 0 6793.35 6748.30 86.21 o 8 6 0 16.22 11.81 5.12 o 9 6 0 4833.86 4812.91 66.11 o 10 6 0 807.21 764.39 19.29 o 11 6 0 1455.07 1319.27 26.91 o 12 6 0 70.12 61.78 8.33 o 1 7 0 66.02 74.63 7.58 o 2 7 0 1490.67 1566.14 25.34 o 3 7 0 116.30 122.45 8.64 o 4 7 0 6205.29 6301.74 80.44 o 5 7 0 1415.61 1433.24 25.82 o 6 7 0 4201.03 4257.92 69.11 o 7 7 0 6.04 -1.22 5.27 o 8 7 0 5081.23 5093.13 69.81 o 9 7 0 2221.88 2130.35 36.43 o 10 7 0 1410.56 1421.80 28.47 o 11 7 0 48.53 42.71 9.14 o 0 8 0 7915.53 7694.11 109.67 o 1 8 0 916.98 881.20 16.44 o 2 8 0 5200.74 5102.90 77.30 o 3 8 0 11.69 10.58 6.30 o 4 8 0 353.80 332.03 11.69 o 5 8 0 916.96 946.61 21.81 o 6 8 0 658.29 624.38 16.83 o 7 8 0 159.24 138.49 11.19 o 8 8 0 239.65 274.37 14.96 o 9 8 0 273.86 300.83 16.43 o 1 9 0 4945.71 4841.77 79.51 o 2 9 0 1181.29 1209.07 24.02 o 3 9 0 2173.29 2289.62 37.34 o 4 9 0 499.13 521.54 18.07 o 5 9 0 641.70 678.31 21.27 o 6 9 0 0.14 0.26 12.91 o 7 9 0 19.94 25.84 8.76 o 1 10 0 7.96 36.82 14.52 o 2 10 0 468.44 465.96 22.08 o 3 10 0 116.29 132.70 14.33 o -15 0 1 3761.82 3765.98 78.74 o -13 0 1 15163.59 15212.53 254.28 o -11 0 1 720.54 718.13 22.47 o -9 0 1 2439.72 2280.01 54.60 o -7 0 1 875.10 800.97 15.50 o -5 0 1 7966.70 8023.98 156.11 o -3 0 1 53071.23 53269.47 1553.04 o -1 0 1 3788.82 4067.60 95.46 o 1 0 1 13931.70 14157.17 186.70 o 3 0 1 4072.24 4069.44 54.79 o 5 0 1 175.10 116.25 5.19 o 7 0 1 4704.43 4735.25 102.42 o 9 0 1 1206.38 1063.58 20.33 o 11 0 1 192.77 185.56 12.78 o 13 0 1 2726.78 2804.10 60.19 o 15 0 1 2279.47 2383.26 84.74 o -15 1 1 33.75 32.46 8.42 o -14 1 1 1641.09 1659.12 30.08 o -13 1 1 1032.90 1062.56 21.87 o -12 1 1 4663.08 4726.97 63.22 o -11 1 1 739.48 673.09 15.37 o -10 1 1 5934.71 5898.56 65.76 o -9 1 1 0.54 -1.27 2.48 o -8 1 1 4318.77 3853.87 39.58 o -7 1 1 8187.62 8165.43 132.82 o -6 1 1 859.77 908.86 11.51 o -5 1 1 9161.37 9454.33 88.68 o -4 1 1 7591.51 7666.18 97.75 o -3 1 1 8077.99 8079.05 82.35 o -2 1 1 4471.37 4630.38 47.81 o -1 1 1 5927.79 6294.38 58.46 o 0 1 1 17354.67 18451.69 170.58 o 1 1 1 381.35 397.38 5.19 o 2 1 1 8825.57 9121.83 84.52 o 3 1 1 11179.41 11961.75 110.40 o 4 1 1 12880.99 12780.42 142.34 o 5 1 1 29.61 23.68 1.92 o 6 1 1 12221.32 12375.57 115.52 o 7 1 1 7034.02 7054.43 67.99 o 8 1 1 4351.49 4118.13 42.10 o 9 1 1 1844.52 1828.55 24.39 o 10 1 1 1134.90 1080.75 17.19 o 11 1 1 2893.08 2844.87 59.34 o 12 1 1 1480.94 1362.90 24.72 o 13 1 1 1595.05 1612.79 34.09 o 14 1 1 569.24 564.23 19.05 o 15 1 1 1124.32 1117.12 28.93 o -15 2 1 38.34 65.42 9.59 o -14 2 1 23.10 19.50 7.66 o -13 2 1 124.38 143.92 11.02 o -12 2 1 144.61 139.67 9.60 o -11 2 1 278.99 280.11 8.79 o -10 2 1 13.87 11.93 3.60 o -9 2 1 660.96 552.08 15.84 o -8 2 1 11691.65 11672.80 220.73 o -7 2 1 1677.44 1476.29 20.01 o -6 2 1 22768.71 22638.64 228.20 o -5 2 1 597.53 649.53 10.38 o -4 2 1 12181.74 11530.07 117.56 o -3 2 1 3424.17 3465.81 46.69 o -2 2 1 33.05 25.51 5.73 o -1 2 1 61.95 90.87 2.58 o 0 2 1 165.91 115.74 4.50 o 1 2 1 8138.39 8881.84 90.03 o 2 2 1 12219.51 12919.14 154.84 o 3 2 1 2652.19 2890.36 28.66 o 4 2 1 2798.90 2720.81 27.59 o 5 2 1 1682.93 1633.49 32.90 o 6 2 1 12993.29 13282.43 136.04 o 7 2 1 4241.06 4233.30 47.46 o 8 2 1 14681.13 14699.19 151.55 o 9 2 1 81.16 62.89 4.77 o 10 2 1 4774.98 4636.30 53.64 o 11 2 1 0.07 -3.81 3.81 o 12 2 1 320.26 292.40 12.84 o 13 2 1 142.23 106.81 9.93 o 14 2 1 873.28 792.60 23.08 o 15 2 1 0.14 -1.72 7.22 o -14 3 1 373.84 300.84 14.67 o -13 3 1 1756.38 1758.85 36.86 o -12 3 1 296.43 269.65 11.22 o -11 3 1 3.09 -3.01 7.48 o -10 3 1 1231.91 1181.58 18.98 o -9 3 1 579.45 587.07 11.86 o -8 3 1 2074.47 2028.44 26.69 o -7 3 1 4846.57 4707.71 52.87 o -6 3 1 6300.57 6030.73 65.23 o -5 3 1 15305.69 15317.63 208.74 o -4 3 1 6371.36 6514.68 84.74 o -3 3 1 14974.17 15423.66 142.43 o -2 3 1 399.66 304.24 5.28 o -1 3 1 7442.62 7697.83 79.86 o 0 3 1 739.15 834.52 10.29 o 1 3 1 14108.86 14218.51 131.18 o 2 3 1 34850.39 36937.15 336.70 o 3 3 1 370.65 362.34 6.01 o 4 3 1 17416.53 17504.56 161.61 o 5 3 1 341.65 335.07 7.08 o 6 3 1 39.93 24.38 3.19 o 7 3 1 6057.65 6269.46 68.13 o 8 3 1 483.64 517.24 10.55 o 9 3 1 6009.34 6245.47 78.96 o 10 3 1 605.12 570.99 14.23 o 11 3 1 6745.19 6588.59 84.64 o 12 3 1 541.26 461.34 19.02 o 13 3 1 887.94 839.30 25.62 o 14 3 1 509.29 502.76 20.01 o -14 4 1 903.91 856.02 38.67 o -13 4 1 3740.46 3636.14 53.97 o -12 4 1 9.09 -3.37 4.93 o -11 4 1 3354.94 3196.84 47.05 o -10 4 1 1.10 2.53 4.10 o -9 4 1 623.11 601.88 14.56 o -8 4 1 522.33 495.20 13.41 o -7 4 1 133.08 128.01 5.75 o -6 4 1 1226.68 1250.86 21.09 o -5 4 1 457.51 376.12 6.82 o -4 4 1 4101.10 3912.75 39.69 o -3 4 1 0.50 0.89 1.74 o -2 4 1 10250.68 10743.08 124.43 o -1 4 1 7377.72 7167.47 75.63 o 0 4 1 2252.31 2102.74 22.81 o 1 4 1 22139.75 23378.41 214.79 o 2 4 1 3221.11 3432.28 34.90 o 3 4 1 11861.13 12061.01 123.30 o 4 4 1 234.61 269.25 6.06 o 5 4 1 178.74 150.49 4.37 o 6 4 1 151.12 141.05 5.47 o 7 4 1 1683.22 1681.25 26.77 o 8 4 1 267.20 246.29 8.96 o 9 4 1 2225.04 2218.89 34.46 o 10 4 1 1447.09 1380.53 25.27 o 11 4 1 169.19 159.20 11.30 o 12 4 1 1096.17 1109.16 23.23 o 13 4 1 762.68 814.04 19.97 o 14 4 1 356.48 371.66 16.82 o -13 5 1 206.99 227.86 12.28 o -12 5 1 4007.09 3965.64 58.94 o -11 5 1 2595.55 2581.27 57.66 o -10 5 1 2961.59 2824.68 42.91 o -9 5 1 610.69 572.94 14.79 o -8 5 1 4353.39 4331.10 67.51 o -7 5 1 3554.96 3488.06 48.48 o -6 5 1 4330.99 4344.26 56.53 o -5 5 1 481.35 491.18 10.10 o -4 5 1 1079.22 1112.40 30.94 o -3 5 1 4568.69 4710.08 54.15 o -2 5 1 2626.68 2592.53 28.07 o -1 5 1 132.81 133.31 5.69 o 0 5 1 5485.28 5201.97 56.60 o 1 5 1 1154.82 1186.22 16.47 o 2 5 1 29568.45 29949.87 333.98 o 3 5 1 12361.33 12932.60 146.95 o 4 5 1 5757.72 5596.81 55.77 o 5 5 1 6.32 19.73 5.15 o 6 5 1 6647.21 6646.71 83.06 o 7 5 1 2002.84 1924.33 30.65 o 8 5 1 1348.97 1261.53 23.35 o 9 5 1 148.57 180.64 9.35 o 10 5 1 423.38 434.78 13.41 o 11 5 1 960.02 978.39 21.66 o 12 5 1 35.44 34.76 7.08 o 13 5 1 366.79 366.53 15.82 o -12 6 1 230.49 238.91 14.27 o -11 6 1 1159.60 1257.10 26.01 o -10 6 1 206.60 204.46 12.65 o -9 6 1 2486.93 2373.59 38.07 o -8 6 1 3479.57 3391.49 49.08 o -7 6 1 455.23 450.37 14.87 o -6 6 1 7293.92 7536.75 120.60 o -5 6 1 2997.05 2923.66 41.93 o -4 6 1 3547.36 3661.79 43.33 o -3 6 1 130.15 128.18 5.30 o -2 6 1 1510.11 1467.93 18.55 o -1 6 1 461.47 485.84 8.85 o 0 6 1 690.23 642.75 10.61 o 1 6 1 2536.03 2481.05 28.00 o 2 6 1 356.49 336.37 7.95 o 3 6 1 2459.42 2337.27 30.12 o 4 6 1 125.24 175.12 7.92 o 5 6 1 2521.68 2451.82 36.53 o 6 6 1 1872.74 1844.86 30.16 o 7 6 1 3817.23 3842.43 53.67 o 8 6 1 5738.47 5694.12 75.25 o 9 6 1 83.36 69.72 7.42 o 10 6 1 3001.03 2833.83 44.45 o 11 6 1 191.97 215.73 11.67 o 12 6 1 412.80 378.33 14.25 o -11 7 1 226.09 257.12 15.29 o -10 7 1 110.07 117.94 12.64 o -9 7 1 221.74 251.70 18.06 o -8 7 1 0.01 -5.17 5.17 o -7 7 1 8711.45 8732.75 109.72 o -6 7 1 396.71 373.75 14.09 o -5 7 1 4739.67 4996.41 66.49 o -4 7 1 2468.84 2461.35 38.35 o -3 7 1 4864.34 4995.49 65.27 o -2 7 1 46.28 40.78 3.77 o -1 7 1 1076.63 979.35 14.61 o 0 7 1 25.63 21.18 3.36 o 1 7 1 763.08 703.51 11.86 o 2 7 1 641.02 622.77 12.73 o 3 7 1 456.53 466.20 11.04 o 4 7 1 464.25 467.73 13.91 o 5 7 1 6.98 0.95 6.23 o 6 7 1 35.92 41.12 6.28 o 7 7 1 2075.13 2145.65 35.39 o 8 7 1 535.92 512.53 15.23 o 9 7 1 4216.90 4123.41 59.80 o 10 7 1 848.60 790.74 20.25 o 11 7 1 2139.20 2205.33 46.30 o -9 8 1 263.69 242.85 15.26 o -8 8 1 7.66 -0.89 7.17 o -7 8 1 5.16 -1.65 6.50 o -6 8 1 1076.12 1071.78 26.57 o -5 8 1 111.99 114.42 8.56 o -4 8 1 2064.39 2141.97 43.91 o -3 8 1 22.46 12.53 6.05 o -2 8 1 6455.51 6467.98 86.49 o -1 8 1 1951.23 1876.55 27.00 o 0 8 1 3705.27 3575.71 50.28 o 1 8 1 2269.00 2192.75 34.13 o 2 8 1 221.77 225.26 10.02 o 3 8 1 877.24 933.61 19.78 o 4 8 1 645.24 690.98 18.41 o 5 8 1 401.51 425.70 13.49 o 6 8 1 32.44 29.17 6.77 o 7 8 1 793.19 770.02 19.30 o 8 8 1 678.41 682.52 18.55 o 9 8 1 749.29 770.62 20.47 o -7 9 1 53.01 58.46 9.82 o -6 9 1 187.22 205.91 13.77 o -5 9 1 118.47 123.80 11.15 o -4 9 1 8.14 13.49 7.29 o -3 9 1 26.23 32.94 8.77 o -2 9 1 602.44 546.74 31.77 o -1 9 1 44.94 45.66 7.82 o 0 9 1 4546.83 4653.07 73.60 o 1 9 1 650.34 653.91 33.87 o 2 9 1 3390.75 3482.05 63.27 o 3 9 1 239.68 274.60 11.46 o 4 9 1 655.21 685.15 17.89 o 5 9 1 263.47 318.04 12.93 o 6 9 1 2934.02 3091.82 56.23 o 7 9 1 1.25 6.78 8.11 o -3 10 1 0.62 -1.98 18.21 o -2 10 1 13.16 38.07 10.56 o -1 10 1 223.68 256.87 17.70 o 0 10 1 412.64 462.70 30.45 o 1 10 1 443.44 480.63 21.78 o 2 10 1 294.24 315.04 26.41 o 3 10 1 1160.33 1342.90 55.54 o -14 0 2 1.66 10.15 7.93 o -12 0 2 2597.83 2519.82 54.12 o -10 0 2 1180.18 1110.79 28.49 o -8 0 2 110.77 135.34 8.10 o -6 0 2 36421.70 37579.28 651.24 o -4 0 2 49375.89 50639.60 654.30 o -2 0 2 7796.51 7881.76 104.18 o 0 0 2 1917.75 2101.97 34.95 o 2 0 2 10715.07 10871.71 171.50 o 4 0 2 4351.01 4422.83 60.18 o 6 0 2 1166.22 1060.21 18.72 o 8 0 2 10696.25 10885.18 145.91 o 10 0 2 5991.86 6393.66 112.37 o 12 0 2 1636.06 1605.78 51.34 o 14 0 2 106.13 82.41 17.63 o -15 1 2 332.94 335.96 16.00 o -14 1 2 1569.22 1629.33 29.81 o -13 1 2 3139.62 3083.24 45.88 o -12 1 2 1934.42 1894.20 33.51 o -11 1 2 2511.21 2280.35 34.67 o -10 1 2 2215.68 2164.26 28.51 o -9 1 2 1700.95 1677.89 22.89 o -8 1 2 1808.03 1837.18 21.20 o -7 1 2 9457.49 9518.35 90.34 o -6 1 2 6713.24 6840.40 69.52 o -5 1 2 9168.72 9291.72 87.20 o -4 1 2 16219.81 16758.38 154.20 o -3 1 2 10221.35 10349.63 95.91 o -2 1 2 2642.10 2582.51 25.10 o -1 1 2 61.49 68.14 2.59 o 0 1 2 28616.65 30181.69 300.46 o 1 1 2 658.40 682.68 9.61 o 2 1 2 1584.13 1725.39 19.83 o 3 1 2 8841.79 9327.29 120.02 o 4 1 2 16942.89 17684.36 162.37 o 5 1 2 18468.79 18995.87 174.59 o 6 1 2 2478.08 2468.11 26.08 o 7 1 2 2336.00 2166.99 23.86 o 8 1 2 2025.48 1842.56 21.41 o 9 1 2 10801.55 11099.38 116.41 o 10 1 2 3322.16 3277.97 39.83 o 11 1 2 2402.85 2575.94 37.91 o 12 1 2 385.38 362.18 13.46 o 13 1 2 1456.69 1520.63 32.84 o 14 1 2 2717.95 2610.31 49.02 o 15 1 2 435.43 453.24 19.47 o -15 2 2 1431.65 1503.94 34.90 o -14 2 2 288.98 324.97 14.96 o -13 2 2 2872.19 2854.46 51.31 o -12 2 2 190.56 228.49 10.44 o -11 2 2 2923.07 2912.01 37.23 o -10 2 2 2774.51 2611.13 33.45 o -9 2 2 67.27 81.58 6.03 o -8 2 2 47.11 50.06 4.11 o -7 2 2 974.18 1084.03 16.03 o -6 2 2 32.22 47.01 4.86 o -5 2 2 19931.26 19987.58 201.58 o -4 2 2 9602.82 9469.79 97.26 o -3 2 2 961.35 747.88 9.17 o -2 2 2 360.92 404.06 8.19 o -1 2 2 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