#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204007.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_2204007_Fobs loop_ _publ_author_name 'Liu, Yu' 'Xu, Duan-Jun' _publ_section_title ; Tetrakis(phenylthiourea-\kS)copper(I) chloride ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1057 _journal_page_last m1059 _journal_volume 60 _journal_year 2004 _space_group_IT_number 82 _symmetry_space_group_name_Hall 'I -4' _symmetry_space_group_name_H-M 'I -4' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.4847 _cell_length_b 11.4847 _cell_length_c 12.8612 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file cv6337Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hd1 in I -4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.81 _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' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+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 1 1 0 9943.13 8095.73 237.26 o 0 2 0 10301.08 9423.31 82.31 o 2 2 0 6835.11 6631.76 43.96 o -1 3 0 237.96 245.01 2.45 o 1 3 0 2989.96 3075.28 16.87 o 3 3 0 5844.11 6344.68 51.82 o -2 4 0 1978.76 1998.93 9.98 o 0 4 0 2440.61 2612.33 14.84 o 2 4 0 122.55 86.10 1.16 o 4 4 0 8.09 4.50 1.44 o -3 5 0 2.16 16.83 9.50 o -1 5 0 447.25 462.28 3.71 o 1 5 0 9412.76 9282.92 42.28 o 3 5 0 1498.60 1664.69 9.96 o 5 5 0 1772.54 1789.63 24.84 o -4 6 0 6748.38 6570.70 105.60 o -2 6 0 4877.10 5047.23 59.78 o 0 6 0 7648.36 7369.43 52.73 o 2 6 0 14542.37 14862.09 84.22 o 4 6 0 2915.62 3051.83 16.16 o 6 6 0 2484.03 2410.90 17.97 o -5 7 0 28.22 23.18 3.24 o -3 7 0 183.11 161.62 3.62 o -1 7 0 28.31 23.36 1.37 o 1 7 0 885.39 888.51 9.65 o 3 7 0 128.83 126.84 2.17 o 5 7 0 98.35 117.83 3.10 o 7 7 0 0.72 -0.69 2.78 o -6 8 0 91.78 105.18 3.90 o -4 8 0 1252.73 1271.67 13.69 o -2 8 0 190.07 207.60 3.33 o 0 8 0 479.23 435.28 8.56 o 2 8 0 877.86 911.92 5.17 o 4 8 0 20.89 26.72 1.69 o 6 8 0 195.83 196.15 2.01 o 8 8 0 0.84 3.39 4.67 o -7 9 0 7.87 14.44 4.32 o -5 9 0 42.73 46.18 4.39 o -3 9 0 90.67 89.57 4.56 o -1 9 0 621.97 660.69 6.20 o 1 9 0 1.46 1.45 1.70 o 3 9 0 78.45 80.27 3.01 o 5 9 0 70.94 90.40 1.99 o 7 9 0 14.95 11.90 1.76 o 9 9 0 101.48 107.95 4.48 o -8 10 0 9.66 9.79 4.65 o -6 10 0 262.55 257.01 5.10 o -4 10 0 1068.27 1106.90 6.47 o -2 10 0 8.61 5.82 5.42 o 0 10 0 330.71 320.01 3.64 o 2 10 0 298.83 303.13 5.34 o 4 10 0 178.74 188.02 3.55 o 6 10 0 925.10 919.81 7.67 o 8 10 0 125.39 135.54 4.12 o 10 10 0 78.17 88.58 7.89 o -9 11 0 1.06 9.79 4.99 o -7 11 0 9.27 20.48 8.39 o -5 11 0 120.20 135.68 5.33 o -3 11 0 289.08 303.16 7.70 o -1 11 0 171.89 178.39 4.86 o 1 11 0 67.20 71.40 3.06 o 3 11 0 16.85 18.91 4.62 o 5 11 0 51.63 48.02 2.85 o 7 11 0 299.13 295.73 4.70 o 9 11 0 9.09 13.89 5.52 o -8 12 0 74.94 82.51 5.51 o -6 12 0 307.54 311.87 9.13 o -4 12 0 237.93 255.87 6.77 o -2 12 0 323.67 332.25 10.99 o 0 12 0 959.91 828.19 35.61 o 2 12 0 556.69 574.34 8.90 o 4 12 0 118.20 103.72 4.06 o 6 12 0 333.78 317.14 6.32 o 8 12 0 103.55 100.94 4.49 o -7 13 0 30.80 35.59 6.17 o -5 13 0 45.82 55.62 6.54 o -3 13 0 65.88 61.85 5.39 o -1 13 0 7.25 5.91 4.73 o 1 13 0 72.98 73.95 4.18 o 3 13 0 0.74 6.74 5.35 o 5 13 0 4.63 6.76 3.58 o 7 13 0 7.32 9.86 5.56 o -4 14 0 5.64 -6.87 10.85 o -2 14 0 22.85 22.20 6.01 o 0 14 0 4.40 11.31 6.18 o 2 14 0 4.32 12.50 5.36 o 4 14 0 1.64 10.37 5.15 o 1 0 1 5823.05 4127.61 319.74 o 3 0 1 874.27 957.24 2.55 o 5 0 1 6864.01 7032.46 71.81 o 7 0 1 5127.89 5357.11 43.14 o 9 0 1 1845.15 1884.30 19.50 o 11 0 1 526.96 523.30 9.37 o 13 0 1 123.34 114.50 4.33 o -14 1 1 0.50 10.09 11.13 o -12 1 1 541.16 541.05 11.80 o -10 1 1 335.04 335.84 2.51 o -8 1 1 472.35 450.67 4.07 o -6 1 1 4167.97 4118.33 14.97 o -4 1 1 10042.57 9707.18 55.39 o -2 1 1 18232.48 15197.58 69.76 o 0 1 1 5673.46 4629.11 54.19 o 2 1 1 13044.96 11465.35 81.65 o 4 1 1 655.90 597.12 4.16 o 6 1 1 2558.37 2530.93 5.67 o 8 1 1 66.38 73.58 2.10 o 10 1 1 123.68 119.34 3.32 o 12 1 1 543.21 551.47 14.79 o 14 1 1 3.28 -4.58 4.58 o -13 2 1 35.40 34.92 4.77 o -11 2 1 306.29 321.21 3.56 o -9 2 1 140.21 134.47 2.85 o -7 2 1 924.72 957.27 4.24 o -5 2 1 1444.71 1352.04 8.41 o -3 2 1 3607.93 3629.78 27.90 o -1 2 1 13385.54 11554.12 116.50 o 1 2 1 17398.52 14868.75 34.69 o 3 2 1 4174.74 4335.43 22.87 o 5 2 1 626.04 639.91 5.46 o 7 2 1 484.93 445.08 6.59 o 9 2 1 296.14 276.87 4.25 o 11 2 1 188.83 193.03 5.94 o 13 2 1 34.74 29.48 7.06 o -14 3 1 13.75 19.34 4.58 o -12 3 1 177.05 181.55 8.30 o -10 3 1 467.00 421.52 9.45 o -8 3 1 334.94 323.63 1.95 o -6 3 1 2147.16 2058.75 34.50 o -4 3 1 349.18 315.02 2.77 o -2 3 1 4415.69 4468.19 82.47 o 0 3 1 1161.24 1285.26 10.22 o 2 3 1 3967.77 3964.95 23.25 o 4 3 1 76.31 81.72 1.08 o 6 3 1 1901.21 1912.38 8.37 o 8 3 1 133.90 134.59 5.10 o 10 3 1 654.12 656.65 9.02 o 12 3 1 634.21 621.86 8.07 o 14 3 1 8.72 12.21 5.69 o -13 4 1 38.96 39.44 9.29 o -11 4 1 266.14 239.58 3.19 o -9 4 1 34.01 38.41 4.10 o -7 4 1 239.64 274.53 6.44 o -5 4 1 1306.52 1340.86 8.97 o -3 4 1 31.84 40.08 2.54 o -1 4 1 607.77 561.11 3.78 o 1 4 1 9412.58 9239.48 37.86 o 3 4 1 280.14 240.24 2.02 o 5 4 1 2019.36 2069.38 18.88 o 7 4 1 869.85 840.71 15.61 o 9 4 1 240.59 239.23 4.95 o 11 4 1 94.55 97.81 5.28 o 13 4 1 91.07 112.74 5.74 o -14 5 1 8.64 7.40 3.45 o -12 5 1 120.10 123.07 4.09 o -10 5 1 510.32 497.76 6.08 o -8 5 1 3.05 0.89 2.70 o -6 5 1 1896.06 1923.91 8.26 o -4 5 1 1953.58 1987.70 5.29 o -2 5 1 725.93 760.76 4.44 o 0 5 1 6954.17 7057.10 85.50 o 2 5 1 1499.42 1410.70 12.84 o 4 5 1 1399.08 1448.20 5.57 o 6 5 1 3015.21 3051.09 37.85 o 8 5 1 1139.66 1096.35 6.25 o 10 5 1 431.57 448.95 7.66 o 12 5 1 148.02 157.08 5.85 o 14 5 1 3.59 14.09 8.69 o -13 6 1 105.21 99.96 3.66 o -11 6 1 418.25 409.98 3.35 o -9 6 1 259.69 273.95 6.37 o -7 6 1 270.78 268.44 3.66 o -5 6 1 2865.75 2923.43 33.46 o -3 6 1 1711.13 1743.94 21.74 o -1 6 1 2412.42 2387.70 12.92 o 1 6 1 4222.00 4256.75 27.93 o 3 6 1 1961.23 1963.61 10.81 o 5 6 1 1783.99 1768.10 12.04 o 7 6 1 1481.50 1442.33 13.70 o 9 6 1 568.34 582.86 7.38 o 11 6 1 348.65 326.48 5.66 o 13 6 1 61.34 66.84 8.14 o -12 7 1 123.49 114.81 5.82 o -10 7 1 212.69 200.80 4.97 o -8 7 1 111.06 106.63 1.53 o -6 7 1 1526.62 1500.23 12.51 o -4 7 1 857.00 833.06 15.48 o -2 7 1 459.47 433.83 10.04 o 0 7 1 5267.35 5563.48 26.20 o 2 7 1 899.54 949.02 2.56 o 4 7 1 271.68 299.09 4.56 o 6 7 1 323.80 306.10 7.40 o 8 7 1 323.44 310.49 3.97 o 10 7 1 10.84 8.52 4.71 o 12 7 1 71.32 75.23 5.89 o -11 8 1 109.10 119.23 6.14 o -9 8 1 364.04 319.62 7.39 o -7 8 1 274.12 287.73 5.06 o -5 8 1 1178.42 1199.93 23.54 o -3 8 1 92.84 91.51 3.24 o -1 8 1 37.94 42.22 0.93 o 1 8 1 488.10 478.97 3.47 o 3 8 1 273.32 270.88 2.06 o 5 8 1 10.50 6.80 1.73 o 7 8 1 142.52 138.63 2.04 o 9 8 1 89.77 79.85 4.00 o 11 8 1 15.43 30.44 6.05 o -10 9 1 44.19 47.38 4.33 o -8 9 1 102.59 104.90 4.73 o -6 9 1 629.85 662.00 7.34 o -4 9 1 297.45 295.52 5.14 o -2 9 1 352.10 346.75 3.87 o 0 9 1 2020.90 2066.99 9.43 o 2 9 1 185.24 181.26 3.05 o 4 9 1 53.30 62.98 4.38 o 6 9 1 294.76 300.52 6.82 o 8 9 1 403.22 355.31 18.76 o 10 9 1 29.69 40.93 8.51 o -11 10 1 39.10 44.08 6.25 o -9 10 1 22.96 29.86 4.31 o -7 10 1 5.17 6.40 5.39 o -5 10 1 462.28 477.41 7.79 o -3 10 1 582.17 582.74 8.59 o -1 10 1 139.56 136.85 2.54 o 1 10 1 373.85 382.50 5.25 o 3 10 1 404.38 394.16 6.56 o 5 10 1 460.24 444.89 2.98 o 7 10 1 197.85 187.44 5.96 o 9 10 1 38.64 52.31 4.33 o 11 10 1 51.68 57.02 9.60 o -10 11 1 55.86 76.20 14.00 o -8 11 1 20.24 20.67 4.51 o -6 11 1 381.20 376.72 7.60 o -4 11 1 104.15 103.50 14.68 o -2 11 1 164.98 162.08 4.65 o 0 11 1 539.48 473.54 19.94 o 2 11 1 314.44 326.85 7.05 o 4 11 1 261.76 249.81 7.78 o 6 11 1 408.57 405.23 7.60 o 8 11 1 106.95 120.92 5.62 o 10 11 1 36.35 37.30 5.52 o -7 12 1 64.79 79.34 12.05 o -5 12 1 149.09 137.75 5.79 o -3 12 1 578.45 560.82 11.10 o -1 12 1 509.40 528.42 6.47 o 1 12 1 509.22 491.94 10.93 o 3 12 1 160.89 160.03 6.92 o 5 12 1 123.14 129.98 4.24 o 7 12 1 112.34 107.19 5.19 o -6 13 1 60.28 60.16 9.25 o -4 13 1 89.26 93.99 5.80 o -2 13 1 35.02 36.66 5.98 o 0 13 1 137.44 119.74 6.69 o 2 13 1 46.75 50.30 3.00 o 4 13 1 48.25 34.70 3.64 o 6 13 1 117.28 109.51 2.93 o -5 14 1 2.15 7.40 9.44 o -3 14 1 7.44 12.41 5.69 o -1 14 1 5.01 13.95 8.26 o 1 14 1 1.74 -4.79 4.79 o 3 14 1 11.55 10.77 5.60 o 5 14 1 6.65 15.26 4.54 o 0 0 2 901.25 918.40 14.16 o 2 0 2 28248.55 24060.98 646.75 o 4 0 2 2973.87 3004.39 20.48 o 6 0 2 3733.56 3877.11 30.79 o 8 0 2 1023.32 1025.44 8.82 o 10 0 2 133.19 139.18 2.74 o 12 0 2 62.66 64.91 2.07 o 14 0 2 33.91 26.44 4.53 o -13 1 2 74.01 78.70 4.08 o -11 1 2 832.78 863.54 4.71 o -9 1 2 1375.67 1347.23 12.94 o -7 1 2 931.46 955.02 9.45 o -5 1 2 2377.58 2252.87 17.11 o -3 1 2 10064.65 9433.02 65.84 o -1 1 2 730.12 841.98 19.07 o 1 1 2 707.12 783.65 8.90 o 3 1 2 11716.70 11403.20 69.56 o 5 1 2 8949.39 9147.18 97.85 o 7 1 2 1944.34 1997.31 11.65 o 9 1 2 1559.28 1516.53 33.74 o 11 1 2 772.61 792.07 17.08 o 13 1 2 117.03 133.24 4.52 o -14 2 2 79.08 87.48 4.91 o -12 2 2 47.91 49.16 3.41 o -10 2 2 117.61 109.29 2.76 o -8 2 2 553.24 551.49 4.06 o -6 2 2 952.80 1030.52 12.01 o -4 2 2 242.74 261.11 1.85 o -2 2 2 6565.77 6533.82 42.71 o 0 2 2 29517.74 24573.62 1711.32 o 2 2 2 5992.05 6052.50 86.16 o 4 2 2 70.27 69.54 1.66 o 6 2 2 2353.22 2318.07 19.53 o 8 2 2 74.23 84.63 2.58 o 10 2 2 401.55 397.41 7.34 o 12 2 2 238.70 237.29 5.52 o 14 2 2 79.35 75.77 5.68 o -13 3 2 53.93 59.39 6.03 o -11 3 2 623.40 621.98 14.96 o -9 3 2 8.29 13.24 2.82 o -7 3 2 1137.78 1151.57 15.07 o -5 3 2 4857.78 4802.52 22.44 o -3 3 2 7439.82 7635.73 50.11 o -1 3 2 12139.74 11823.37 74.05 o 1 3 2 10446.99 9858.46 37.57 o 3 3 2 7446.46 7707.69 28.75 o 5 3 2 4093.21 4261.53 62.01 o 7 3 2 410.33 391.50 4.22 o 9 3 2 276.33 286.62 4.71 o 11 3 2 399.28 422.98 12.41 o 13 3 2 109.96 116.90 5.60 o -14 4 2 67.91 74.07 4.82 o -12 4 2 136.48 138.70 9.46 o -10 4 2 175.10 168.56 7.54 o -8 4 2 112.04 106.56 3.43 o -6 4 2 745.48 751.76 3.73 o -4 4 2 340.66 391.30 1.59 o -2 4 2 101.45 114.92 2.53 o 0 4 2 3159.88 3170.96 17.31 o 2 4 2 192.98 214.48 2.98 o 4 4 2 450.29 524.06 3.44 o 6 4 2 600.95 663.66 7.27 o 8 4 2 733.68 768.85 9.72 o 10 4 2 243.32 231.09 5.92 o 12 4 2 212.92 208.45 5.37 o 14 4 2 11.89 22.13 6.26 o -13 5 2 65.19 60.46 3.11 o -11 5 2 401.64 396.86 11.41 o -9 5 2 283.18 305.59 3.31 o -7 5 2 1166.61 1214.26 3.87 o -5 5 2 1049.38 1023.87 10.13 o -3 5 2 3725.07 3915.79 35.29 o -1 5 2 8803.83 8968.80 101.37 o 1 5 2 2233.94 2071.99 8.58 o 3 5 2 4530.35 4506.02 49.60 o 5 5 2 1084.48 1112.83 15.38 o 7 5 2 1894.86 1871.72 17.78 o 9 5 2 332.52 325.25 6.22 o 11 5 2 255.30 274.51 5.34 o 13 5 2 263.47 269.13 6.32 o -12 6 2 2.70 5.76 4.85 o -10 6 2 12.43 18.62 4.24 o -8 6 2 331.14 327.12 4.16 o -6 6 2 1289.68 1333.39 8.05 o -4 6 2 507.14 587.81 7.51 o -2 6 2 2144.45 2173.74 32.65 o 0 6 2 3481.83 3598.54 24.51 o 2 6 2 775.79 857.61 4.46 o 4 6 2 642.80 640.17 9.19 o 6 6 2 1355.51 1406.94 7.44 o 8 6 2 229.70 223.44 4.91 o 10 6 2 69.01 71.35 10.13 o 12 6 2 31.27 28.52 5.57 o -13 7 2 83.53 92.24 9.64 o -11 7 2 40.89 52.86 2.43 o -9 7 2 397.73 404.60 9.50 o -7 7 2 1198.66 1218.74 8.98 o -5 7 2 1932.64 1918.92 41.74 o -3 7 2 363.20 347.83 4.85 o -1 7 2 1971.99 2026.72 19.00 o 1 7 2 1038.21 1069.32 3.67 o 3 7 2 1062.03 1078.62 3.72 o 5 7 2 1176.39 1227.13 23.85 o 7 7 2 1203.76 1234.91 12.25 o 9 7 2 152.78 154.46 4.59 o 11 7 2 122.16 131.15 5.47 o 13 7 2 56.73 78.98 8.20 o -12 8 2 8.71 19.17 5.36 o -10 8 2 29.46 32.99 3.89 o -8 8 2 58.36 56.30 2.68 o -6 8 2 253.76 255.75 4.18 o -4 8 2 834.20 872.70 15.86 o -2 8 2 89.35 104.22 2.45 o 0 8 2 1151.87 1155.94 6.55 o 2 8 2 649.86 661.04 4.09 o 4 8 2 91.68 89.54 2.03 o 6 8 2 385.83 375.69 10.36 o 8 8 2 71.71 70.74 2.54 o 10 8 2 56.71 55.75 3.95 o 12 8 2 69.20 68.13 6.08 o -11 9 2 203.16 183.24 5.05 o -9 9 2 93.92 99.33 4.14 o -7 9 2 158.70 165.36 5.54 o -5 9 2 378.35 382.32 8.98 o -3 9 2 315.52 326.30 5.83 o -1 9 2 1612.92 1614.51 9.87 o 1 9 2 1488.26 1491.95 5.98 o 3 9 2 10.66 11.78 1.90 o 5 9 2 285.83 308.50 6.34 o 7 9 2 434.26 439.28 9.13 o 9 9 2 91.80 94.78 5.65 o 11 9 2 17.37 25.20 4.54 o -10 10 2 21.75 35.19 4.74 o -8 10 2 49.84 50.79 9.69 o -6 10 2 88.02 77.06 8.63 o -4 10 2 269.20 281.20 4.64 o -2 10 2 356.99 367.41 6.11 o 0 10 2 161.44 162.25 4.64 o 2 10 2 136.88 141.77 2.70 o 4 10 2 144.61 144.16 2.57 o 6 10 2 20.26 22.48 2.67 o 8 10 2 24.31 29.29 4.06 o 10 10 2 17.07 26.71 4.99 o -9 11 2 17.30 15.43 6.31 o -7 11 2 118.40 122.52 7.79 o -5 11 2 245.29 253.99 5.62 o -3 11 2 349.97 366.16 7.70 o -1 11 2 705.99 647.39 24.62 o 1 11 2 837.36 830.18 13.70 o 3 11 2 610.17 613.35 4.04 o 5 11 2 383.97 379.24 2.96 o 7 11 2 45.69 60.83 5.94 o 9 11 2 192.34 198.67 5.41 o -8 12 2 60.92 66.85 6.89 o -6 12 2 30.27 35.09 7.31 o -4 12 2 207.47 207.33 6.29 o -2 12 2 212.32 213.92 5.15 o 0 12 2 53.21 59.04 3.45 o 2 12 2 39.04 40.92 2.16 o 4 12 2 120.14 131.29 4.71 o 6 12 2 1.66 7.36 3.32 o 8 12 2 7.95 0.85 5.76 o -7 13 2 55.17 57.85 6.38 o -5 13 2 275.24 266.09 8.51 o -3 13 2 118.54 125.93 8.30 o -1 13 2 108.53 112.02 6.48 o 1 13 2 77.47 69.55 4.60 o 3 13 2 47.35 51.85 2.85 o 5 13 2 64.89 57.70 3.06 o 7 13 2 91.45 97.38 4.65 o -4 14 2 15.07 26.23 6.12 o -2 14 2 83.07 81.92 5.76 o 0 14 2 40.26 58.79 11.45 o 2 14 2 88.13 90.78 12.63 o 4 14 2 72.33 83.90 3.35 o 1 0 3 4064.13 4216.43 33.83 o 3 0 3 8944.93 9066.59 35.70 o 5 0 3 1003.76 1122.70 23.78 o 7 0 3 299.26 290.74 7.06 o 9 0 3 325.61 329.03 5.17 o 11 0 3 150.07 156.76 2.37 o 13 0 3 19.12 33.55 4.81 o -14 1 3 126.91 134.06 4.71 o -12 1 3 47.67 53.77 2.25 o -10 1 3 471.98 488.70 9.30 o -8 1 3 1962.85 1917.01 17.92 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