#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202992.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_2202992_Fobs loop_ _publ_author_name 'Khan, Muhammad S.' 'Al-Saadi, Rahma K. M.' 'Male, Louise' 'Raithby, Paul R.' 'Bjernemose, Jens K.' _publ_section_title ; trans-Bis(carbazol-3-ylethynyl)bis(tri-n-butylphosphine)platinum(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m774 _journal_page_last m776 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.238 _cell_angle_gamma 90.000 _cell_length_a 9.2860 _cell_length_b 19.4330 _cell_length_c 13.6980 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file ww6109Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k01prr25' _shelx_refln_list_code 4 _shelx_f_calc_maximum 255.36 _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' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 2984.71 3007.38 74.12 o 4 0 0 11486.72 11927.47 234.65 o 6 0 0 10638.95 10967.84 228.28 o 8 0 0 3172.29 3177.02 142.45 o 10 0 0 2953.11 2760.80 255.95 o 2 1 0 2729.33 2756.31 40.93 o 3 1 0 8420.54 9076.62 132.26 o 4 1 0 84.33 144.67 20.66 o 5 1 0 13714.16 14115.39 191.90 o 6 1 0 31.04 14.61 21.91 o 7 1 0 10547.02 11125.39 165.66 o 8 1 0 16.52 16.68 38.21 o 9 1 0 1236.21 1192.39 84.96 o 10 1 0 62.84 57.87 98.94 o 2 2 0 16698.38 17264.65 221.98 o 3 2 0 976.70 1013.21 24.71 o 4 2 0 10265.12 10717.89 143.97 o 5 2 0 716.18 817.41 32.83 o 6 2 0 21880.79 23593.82 325.55 o 7 2 0 262.25 219.61 33.39 o 8 2 0 6497.50 6374.13 151.42 o 9 2 0 327.20 161.35 65.31 o 10 2 0 1802.99 1694.56 114.44 o 1 3 0 46846.90 38007.27 1667.92 o 2 3 0 1.27 20.07 9.40 o 3 3 0 11230.06 11514.79 136.41 o 4 3 0 556.43 665.27 24.33 o 5 3 0 12110.02 12401.17 173.62 o 6 3 0 1041.45 1067.74 36.34 o 7 3 0 7696.30 7930.24 132.46 o 8 3 0 226.14 254.08 54.59 o 9 3 0 4510.44 4483.05 161.53 o 10 3 0 7.80 40.88 89.23 o 0 4 0 12752.31 10785.26 204.88 o 1 4 0 16513.10 17022.14 205.09 o 2 4 0 13847.65 14349.59 197.02 o 3 4 0 625.99 742.21 20.21 o 4 4 0 9706.58 10235.21 140.89 o 5 4 0 778.08 795.71 29.70 o 6 4 0 11928.52 12514.68 197.15 o 7 4 0 59.06 62.84 32.92 o 8 4 0 5154.06 5222.05 185.52 o 9 4 0 15.66 -27.75 62.08 o 10 4 0 860.36 833.46 121.03 o 1 5 0 24588.35 24383.15 318.87 o 2 5 0 10.81 25.70 9.63 o 3 5 0 11965.30 12570.77 166.18 o 4 5 0 848.56 1003.39 32.70 o 5 5 0 17861.08 18976.70 247.83 o 6 5 0 21.48 7.92 29.67 o 7 5 0 6440.50 6355.88 119.85 o 8 5 0 272.95 196.09 58.19 o 9 5 0 4441.07 4351.20 171.51 o 10 5 0 23.86 -92.13 105.50 o 0 6 0 2382.21 2024.23 44.22 o 1 6 0 6.06 22.10 5.71 o 2 6 0 12689.72 12966.08 176.43 o 3 6 0 2916.14 3339.24 50.10 o 4 6 0 6948.54 6933.89 99.92 o 5 6 0 368.16 359.76 25.54 o 6 6 0 10947.48 11344.01 181.45 o 7 6 0 39.44 -0.70 35.22 o 8 6 0 3707.97 3670.11 131.35 o 9 6 0 2.07 -12.31 78.06 o 10 6 0 2669.72 2549.12 164.19 o 1 7 0 10709.94 9660.65 116.73 o 2 7 0 45.68 41.65 12.42 o 3 7 0 14031.43 14404.82 180.99 o 4 7 0 214.99 177.05 16.26 o 5 7 0 8681.12 8910.80 137.06 o 6 7 0 33.67 -14.52 25.58 o 7 7 0 10161.43 10639.42 218.24 o 8 7 0 1016.74 884.62 77.43 o 9 7 0 1783.61 1644.97 123.08 o 10 7 0 413.82 259.09 87.93 o 0 8 0 14008.30 12762.42 195.50 o 1 8 0 372.15 382.09 16.23 o 2 8 0 10476.01 9948.66 122.08 o 3 8 0 226.14 252.88 19.45 o 4 8 0 11404.04 11812.76 164.92 o 5 8 0 113.62 123.51 23.83 o 6 8 0 4783.47 5036.98 102.93 o 7 8 0 68.52 52.68 36.96 o 8 8 0 5794.41 5767.10 178.30 o 9 8 0 23.70 97.17 93.63 o 10 8 0 2462.23 2364.70 197.66 o 1 9 0 8926.61 8022.96 96.88 o 2 9 0 1735.36 1759.85 29.25 o 3 9 0 9077.90 8785.04 126.48 o 4 9 0 2358.81 2553.02 51.00 o 5 9 0 5652.34 5707.08 97.97 o 6 9 0 290.15 279.57 33.92 o 7 9 0 2436.81 2481.10 84.72 o 8 9 0 1308.03 1160.28 86.89 o 9 9 0 3476.81 3558.59 165.11 o 0 10 0 4173.64 3796.80 75.96 o 1 10 0 1544.91 1477.62 31.79 o 2 10 0 20661.48 20255.20 218.96 o 3 10 0 156.46 136.19 16.46 o 4 10 0 6562.83 6460.21 101.64 o 5 10 0 239.42 226.98 27.61 o 6 10 0 3350.82 3675.01 109.60 o 7 10 0 256.80 205.22 42.68 o 8 10 0 2957.29 2848.23 140.55 o 9 10 0 0.69 36.08 113.59 o 1 11 0 6503.84 6148.20 87.24 o 2 11 0 3409.66 3439.43 55.67 o 3 11 0 14006.26 13850.90 179.87 o 4 11 0 494.47 473.63 24.42 o 5 11 0 2309.29 2361.37 59.53 o 6 11 0 147.71 128.39 34.72 o 7 11 0 3686.32 3739.17 107.91 o 8 11 0 384.73 345.84 75.28 o 9 11 0 3124.15 3127.59 200.85 o 0 12 0 5568.29 5302.31 100.09 o 1 12 0 389.28 451.12 22.41 o 2 12 0 7811.41 7684.66 109.12 o 3 12 0 83.21 58.53 17.13 o 4 12 0 7461.48 7283.39 122.40 o 5 12 0 563.80 580.06 36.71 o 6 12 0 1225.85 1231.00 57.57 o 7 12 0 50.24 22.76 41.40 o 8 12 0 2327.31 2152.76 110.10 o 9 12 0 85.43 220.84 102.03 o 1 13 0 5015.69 4911.47 74.71 o 2 13 0 190.02 190.02 19.00 o 3 13 0 7722.48 7458.10 116.01 o 4 13 0 250.59 213.95 22.85 o 5 13 0 3407.12 3326.08 74.88 o 6 13 0 34.42 -39.80 39.80 o 7 13 0 1969.50 1741.68 79.23 o 8 13 0 101.85 129.65 60.62 o 0 14 0 5072.65 5038.66 122.75 o 1 14 0 1402.05 1342.47 42.28 o 2 14 0 5682.95 5491.21 90.68 o 3 14 0 205.08 253.34 28.82 o 4 14 0 4394.22 4340.23 89.09 o 5 14 0 4.45 29.82 32.14 o 6 14 0 3549.46 3414.54 108.80 o 7 14 0 264.26 213.91 70.63 o 8 14 0 1630.33 1569.48 110.26 o 1 15 0 4133.92 4165.33 77.35 o 2 15 0 35.53 33.90 19.72 o 3 15 0 5252.19 5155.97 110.11 o 4 15 0 240.37 163.23 30.09 o 5 15 0 2952.75 2897.56 81.31 o 6 15 0 3.93 -3.10 45.27 o 7 15 0 1708.16 1672.36 109.17 o 8 15 0 0.65 52.57 97.40 o 0 16 0 903.16 895.73 53.04 o 1 16 0 73.90 63.94 19.54 o 2 16 0 7252.64 7375.46 142.06 o 3 16 0 100.11 87.14 28.10 o 4 16 0 6123.56 5904.18 140.01 o 5 16 0 8.05 3.12 37.51 o 6 16 0 1475.03 1434.17 89.49 o 7 16 0 73.65 35.37 77.62 o 1 17 0 2398.33 2456.71 64.63 o 2 17 0 261.88 279.96 32.27 o 3 17 0 3859.76 3746.43 94.92 o 4 17 0 473.91 349.75 47.41 o 5 17 0 2471.31 2324.82 118.69 o 6 17 0 11.63 20.52 55.57 o 7 17 0 1604.44 1741.87 124.27 o 0 18 0 1344.30 1358.14 81.88 o 1 18 0 13.84 25.50 19.90 o 2 18 0 3444.67 3573.71 87.82 o 3 18 0 1.56 7.57 32.55 o 4 18 0 3732.30 3814.50 141.14 o 5 18 0 260.09 220.54 51.57 o 6 18 0 1637.62 1737.33 117.06 o 1 19 0 2891.87 3057.40 105.04 o 2 19 0 562.53 537.66 50.28 o 3 19 0 3892.74 3747.79 141.16 o 4 19 0 61.74 4.93 49.08 o 5 19 0 2585.40 2534.19 116.92 o 6 19 0 35.69 48.17 68.96 o 0 20 0 1264.59 1261.68 88.96 o 1 20 0 23.01 -13.85 33.11 o 2 20 0 1884.14 1922.28 89.82 o 3 20 0 4.39 -5.87 47.35 o 4 20 0 3051.55 3257.59 140.32 o 5 20 0 120.06 90.40 68.23 o 1 21 0 2265.55 2413.58 109.08 o 2 21 0 269.04 236.20 64.17 o 3 21 0 2017.54 2182.96 115.08 o 4 21 0 67.08 -45.32 81.36 o 0 22 0 1958.33 1903.64 157.95 o 1 22 0 366.78 305.99 65.86 o 2 22 0 2125.59 2268.83 125.32 o 3 22 0 2.81 68.18 68.52 o 1 23 0 1092.28 1191.28 98.18 o -10 0 1 1120.98 1046.69 198.69 o -8 0 1 5660.44 5920.57 251.26 o -6 0 1 12796.28 13115.11 262.64 o -4 0 1 8370.47 8375.83 170.56 o -2 0 1 20402.30 21241.90 443.96 o 2 0 1 839.53 874.99 30.24 o 4 0 1 7750.08 8179.13 175.18 o 6 0 1 15334.74 15756.68 325.64 o 8 0 1 5214.50 5311.76 193.91 o 10 0 1 1688.05 1738.96 178.40 o -10 1 1 10.03 -76.79 76.79 o -9 1 1 3811.51 3740.50 125.60 o -8 1 1 0.20 12.53 39.18 o -7 1 1 12140.76 12846.52 180.76 o -6 1 1 413.58 484.86 29.97 o -5 1 1 22707.56 24014.19 347.17 o -4 1 1 257.29 275.98 21.88 o -3 1 1 12512.54 13194.06 177.24 o -2 1 1 383.74 380.39 12.11 o 2 1 1 181.63 219.48 13.76 o 3 1 1 12384.11 12805.96 185.41 o 4 1 1 78.91 87.70 17.30 o 5 1 1 7426.01 7443.28 117.82 o 6 1 1 245.49 182.82 28.12 o 7 1 1 8541.06 8898.16 152.96 o 8 1 1 23.96 88.16 43.50 o 9 1 1 2471.73 2509.92 126.74 o 10 1 1 37.68 33.23 99.32 o -10 2 1 2996.69 2950.52 166.04 o -9 2 1 52.85 46.71 51.60 o -8 2 1 4298.42 4401.58 120.09 o -7 2 1 582.14 572.13 38.24 o -6 2 1 13680.29 14560.28 211.64 o -5 2 1 223.42 212.40 23.77 o -4 2 1 9623.28 9899.26 131.19 o -3 2 1 223.98 259.03 15.90 o -2 2 1 3344.21 3299.53 41.43 o 2 2 1 14525.87 14996.18 187.54 o 3 2 1 298.31 285.53 14.92 o 4 2 1 8388.17 8737.39 119.82 o 5 2 1 99.16 132.06 19.64 o 6 2 1 9754.34 10347.43 151.84 o 7 2 1 16.71 -31.72 31.72 o 8 2 1 5191.73 5276.19 135.45 o 9 2 1 17.68 -58.93 64.12 o 10 2 1 1850.55 1719.25 123.51 o -10 3 1 39.56 73.06 83.68 o -9 3 1 1607.43 1437.48 85.18 o -8 3 1 395.51 300.43 58.17 o -7 3 1 6840.01 6691.11 119.38 o -6 3 1 619.73 640.43 36.56 o -5 3 1 10716.58 11019.16 165.72 o -4 3 1 6.75 10.66 14.57 o -3 3 1 12006.18 12585.71 162.05 o -2 3 1 5533.71 5600.30 71.70 o -1 3 1 16434.42 13728.28 341.27 o 1 3 1 57974.21 60738.08 845.13 o 2 3 1 804.31 880.51 17.88 o 3 3 1 10948.33 11416.96 140.97 o 4 3 1 474.20 493.92 22.37 o 5 3 1 7163.59 7543.90 116.10 o 6 3 1 9.23 7.06 22.75 o 7 3 1 9520.27 9887.60 164.97 o 8 3 1 7.73 25.06 42.80 o 9 3 1 2551.37 2513.23 111.52 o 10 3 1 13.83 65.35 83.87 o -10 4 1 3042.90 2988.28 158.83 o -9 4 1 637.55 448.90 68.93 o -8 4 1 5707.34 5945.79 149.02 o -7 4 1 688.57 667.43 52.89 o -6 4 1 14380.52 15096.05 224.16 o -5 4 1 529.97 609.80 30.92 o -4 4 1 16895.65 18082.01 243.82 o -3 4 1 624.63 664.79 18.81 o -2 4 1 20590.57 21132.61 256.04 o -1 4 1 36393.31 36777.16 409.09 o 0 4 1 26404.54 23860.52 709.47 o 1 4 1 9155.75 9165.89 120.97 o 2 4 1 15687.90 15854.58 204.86 o 3 4 1 5190.74 5696.29 73.64 o 4 4 1 4283.14 4203.02 62.12 o 5 4 1 8.76 9.16 22.28 o 6 4 1 12832.43 13371.84 220.66 o 7 4 1 157.53 137.69 36.69 o 8 4 1 3580.19 3406.95 125.61 o 9 4 1 32.96 49.21 75.33 o 10 4 1 770.33 839.97 131.92 o -10 5 1 169.34 101.45 75.43 o -9 5 1 1743.04 1595.51 96.73 o -8 5 1 283.59 223.08 54.59 o -7 5 1 6900.69 6963.79 133.26 o -6 5 1 16.24 10.77 22.03 o -5 5 1 15401.96 16146.45 211.95 o -4 5 1 241.69 241.52 22.52 o -3 5 1 7973.25 7931.88 95.18 o -2 5 1 1217.06 1331.12 24.25 o -1 5 1 6948.46 6362.94 73.50 o 0 5 1 1145.54 1108.16 18.59 o 1 5 1 23628.07 22621.24 835.54 o 2 5 1 115.72 85.98 8.70 o 3 5 1 4694.29 4596.33 65.68 o 4 5 1 472.89 544.81 22.80 o 5 5 1 9902.10 10048.98 142.44 o 6 5 1 666.31 723.12 36.74 o 7 5 1 10111.36 10393.14 207.63 o 8 5 1 1071.53 1121.79 114.92 o 9 5 1 4708.43 4806.20 175.64 o 10 5 1 70.64 154.23 110.33 o -10 6 1 3374.81 3348.29 169.94 o -9 6 1 23.36 111.17 70.84 o -8 6 1 3707.55 3833.77 168.43 o -7 6 1 1043.67 1010.66 52.53 o -6 6 1 8683.05 8944.78 139.58 o -5 6 1 46.52 3.00 18.03 o -4 6 1 9902.38 9869.28 121.90 o -3 6 1 1098.97 1158.47 25.30 o -2 6 1 16828.41 17118.69 207.43 o -1 6 1 1811.26 1698.74 26.45 o 0 6 1 23588.66 21038.85 256.99 o 1 6 1 15.17 23.47 7.88 o 2 6 1 16048.71 15894.71 202.95 o 3 6 1 130.43 156.73 14.50 o 4 6 1 13975.02 14175.53 197.65 o 5 6 1 2685.76 2766.73 69.99 o 6 6 1 5362.28 5520.36 102.80 o 7 6 1 42.23 -12.01 45.64 o 8 6 1 6625.54 6900.90 205.36 o 9 6 1 145.68 177.19 84.05 o 10 6 1 1910.72 1755.34 151.46 o -10 7 1 23.12 -13.19 79.79 o -9 7 1 3112.36 3051.61 214.99 o -8 7 1 74.84 -24.62 67.36 o -7 7 1 2156.18 2137.59 71.58 o -6 7 1 555.35 534.77 31.71 o -5 7 1 9837.79 10180.03 143.75 o -4 7 1 1908.12 2111.82 39.96 o -3 7 1 12348.16 12228.77 140.49 o -2 7 1 2830.98 3071.23 42.70 o -1 7 1 24041.70 22986.99 253.06 o 0 7 1 177.77 184.18 13.36 o 1 7 1 19501.81 18160.63 230.78 o 2 7 1 611.06 599.36 18.79 o 3 7 1 6366.38 6087.37 81.39 o 4 7 1 54.43 52.62 18.87 o 5 7 1 11670.63 11712.38 176.22 o 6 7 1 586.37 591.97 41.53 o 7 7 1 3632.35 3768.85 107.20 o 8 7 1 629.94 559.14 97.35 o 9 7 1 2854.70 2793.21 145.52 o 10 7 1 308.92 316.05 109.49 o -10 8 1 2449.10 2448.53 172.31 o -9 8 1 232.44 153.04 77.71 o -8 8 1 3671.12 3573.40 138.40 o -7 8 1 1257.54 1200.92 63.39 o -6 8 1 6500.63 6708.74 107.85 o -5 8 1 39.87 20.88 19.40 o -4 8 1 10491.51 10625.70 135.05 o -3 8 1 896.96 895.79 25.02 o -2 8 1 17463.29 17636.18 198.11 o -1 8 1 757.06 651.43 18.46 o 0 8 1 7650.18 6769.71 83.82 o 1 8 1 414.99 397.76 20.68 o 2 8 1 17644.52 17469.62 243.37 o 3 8 1 77.14 65.06 15.19 o 4 8 1 8340.28 8035.12 126.46 o 5 8 1 755.71 728.84 30.64 o 6 8 1 6606.87 6756.08 124.99 o 7 8 1 241.47 162.56 55.71 o 8 8 1 3948.37 3958.25 146.05 o 9 8 1 511.11 339.55 80.60 o -10 9 1 78.32 -24.19 106.46 o -9 9 1 3447.59 3465.02 154.33 o -8 9 1 614.45 548.36 64.33 o -7 9 1 4645.68 4634.13 115.37 o -6 9 1 6.62 24.70 25.08 o -5 9 1 9196.61 9217.05 132.64 o -4 9 1 581.65 570.83 22.83 o -3 9 1 9274.02 9566.13 121.31 o -2 9 1 1621.07 1722.75 30.48 o -1 9 1 8989.13 8405.46 103.75 o 0 9 1 327.54 307.89 12.27 o 1 9 1 6626.29 6002.97 82.21 o 2 9 1 5.11 -13.13 13.13 o 3 9 1 14936.92 14901.37 190.20 o 4 9 1 976.11 998.22 33.47 o 5 9 1 6039.61 6125.18 100.68 o 6 9 1 210.97 138.89 31.13 o 7 9 1 6554.16 6725.75 165.95 o 8 9 1 118.73 45.05 100.26 o 9 9 1 3256.54 3734.56 204.85 o -9 10 1 1.30 20.29 86.90 o -8 10 1 3371.10 3545.08 125.52 o -7 10 1 183.94 133.80 39.14 o -6 10 1 2801.24 2779.18 69.02 o -5 10 1 2.45 -4.90 19.10 o -4 10 1 8539.72 8770.01 125.69 o -3 10 1 329.94 330.12 20.70 o -2 10 1 10160.18 9879.47 119.80 o -1 10 1 224.89 258.01 16.30 o 0 10 1 7667.76 7108.63 84.83 o 1 10 1 261.48 234.56 15.03 o 2 10 1 10632.93 10109.63 156.45 o 3 10 1 974.84 1044.94 31.71 o 4 10 1 7789.21 7730.91 122.92 o 5 10 1 359.80 359.51 28.41 o 6 10 1 5968.74 6374.62 146.28 o 7 10 1 161.31 129.96 40.40 o 8 10 1 4071.24 4098.30 146.86 o 9 10 1 329.77 306.56 97.08 o -9 11 1 4710.75 4948.19 477.37 o -8 11 1 153.05 199.59 77.16 o -7 11 1 4377.79 4299.04 123.00 o -6 11 1 332.85 292.46 47.29 o -5 11 1 5488.71 5651.79 91.69 o -4 11 1 305.12 262.67 22.85 o -3 11 1 7952.54 7717.61 109.23 o -2 11 1 1288.28 1345.26 33.46 o -1 11 1 8449.72 8172.53 113.26 o 0 11 1 29.63 41.59 10.79 o 1 11 1 7430.70 7058.15 92.53 o 2 11 1 210.42 194.09 18.28 o 3 11 1 12222.27 11791.91 176.55 o 4 11 1 205.46 188.80 23.78 o 5 11 1 4173.27 4224.67 89.15 o 6 11 1 622.60 576.85 43.71 o 7 11 1 3039.03 3101.34 105.59 o 8 11 1 234.09 147.20 81.71 o 9 11 1 2453.57 2632.38 157.89 o -9 12 1 14.73 -68.29 78.22 o -8 12 1 2360.34 2342.84 102.15 o -7 12 1 194.19 188.72 43.27 o -6 12 1 4359.45 4220.86 109.80 o -5 12 1 1076.41 1004.36 39.80 o -4 12 1 8925.54 9159.55 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