#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181034 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211464.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_2211464_Fobs loop_ _publ_author_name 'Wang, Rui-He' 'Wang, Yan-Ling' 'Yao, Jun' 'Zhao, Xiu-Tai' _publ_section_title ; Bis(tetraphenylphosphonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)cuprate(II) ; _journal_coeditor_code HY2027 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3228 _journal_page_last m3229 _journal_volume 62 _journal_year 2006 _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 93.772 _cell_angle_gamma 90.000 _cell_length_a 20.2555 _cell_length_b 12.6669 _cell_length_c 20.4991 _exptl_crystal_F_000 2332.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file hy2027Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0589 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 647.39 _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 2 0 0 54656.88 4364.96 73.03 o 4 0 0 59862.14 62992.13 360.43 o 6 0 0 1282.02 1329.14 74.14 o 8 0 0 11148.57 11604.45 208.31 o 10 0 0 85867.16 88822.63 658.56 o 12 0 0 9347.34 9106.32 234.15 o 14 0 0 2755.63 2610.06 168.09 o 16 0 0 738.34 872.37 129.34 o 18 0 0 340.78 335.05 122.67 o 20 0 0 478.36 540.88 162.26 o 22 0 0 18.97 -31.65 118.68 o 24 0 0 15.48 160.87 106.81 o 1 1 0 39330.01 14735.26 9794.95 o 3 1 0 1651.55 1572.11 38.97 o 5 1 0 110819.96 119137.77 1199.11 o 7 1 0 1011.64 982.94 53.26 o 9 1 0 21990.72 19544.13 216.20 o 11 1 0 7990.76 7996.75 147.89 o 13 1 0 53.48 -13.55 69.07 o 15 1 0 7980.26 7469.98 180.14 o 17 1 0 1444.15 1685.41 114.83 o 19 1 0 40.72 25.91 89.80 o 21 1 0 1425.32 1523.50 131.01 o 23 1 0 1410.54 1650.21 140.51 o 0 2 0 81133.67 93033.44 410.28 o 2 2 0 22736.00 22540.28 202.86 o 4 2 0 13923.72 13168.27 178.53 o 6 2 0 931.21 728.41 66.10 o 8 2 0 2484.97 2831.76 121.97 o 10 2 0 65508.04 66468.97 584.94 o 12 2 0 402.93 477.63 89.72 o 14 2 0 782.38 753.70 118.80 o 16 2 0 504.27 678.16 125.34 o 18 2 0 47.52 158.24 100.22 o 20 2 0 49.79 81.76 110.77 o 22 2 0 564.78 598.95 154.35 o 24 2 0 63.62 -50.11 150.33 o 1 3 0 419108.63 482464.34 10820.83 o 3 3 0 7811.06 8040.34 151.45 o 5 3 0 10820.99 11060.79 192.64 o 7 3 0 269.01 340.40 68.61 o 9 3 0 13103.21 12607.21 253.85 o 11 3 0 26597.35 27726.37 399.56 o 13 3 0 783.45 869.89 117.48 o 15 3 0 3267.43 3202.46 205.20 o 17 3 0 24.38 92.30 117.36 o 19 3 0 153.71 64.62 151.66 o 21 3 0 14.97 -36.92 101.53 o 23 3 0 1.42 -39.56 125.27 o 0 4 0 117873.22 130761.68 665.31 o 2 4 0 24236.80 25852.86 286.66 o 4 4 0 8106.77 7777.83 173.50 o 6 4 0 9758.80 9705.63 203.24 o 8 4 0 1447.50 1493.99 115.02 o 10 4 0 1343.58 1199.86 124.21 o 12 4 0 29.48 58.02 83.07 o 14 4 0 937.33 949.18 138.61 o 16 4 0 5904.29 5593.58 250.87 o 18 4 0 1.73 -89.66 89.66 o 20 4 0 340.37 319.20 138.50 o 22 4 0 1410.16 1820.61 208.60 o 24 4 0 433.89 374.62 150.37 o 1 5 0 21536.26 20487.69 233.09 o 3 5 0 7520.31 7811.21 182.28 o 5 5 0 4601.65 4343.36 161.01 o 7 5 0 998.82 916.73 92.47 o 9 5 0 144.05 93.64 75.18 o 11 5 0 12875.04 12831.03 339.60 o 13 5 0 721.92 529.24 117.46 o 15 5 0 1789.28 1728.25 198.19 o 17 5 0 636.33 581.89 138.54 o 19 5 0 1720.83 1751.36 239.06 o 21 5 0 1.95 32.96 118.67 o 23 5 0 157.80 23.74 142.43 o 0 6 0 29450.38 33217.34 381.68 o 2 6 0 33.46 59.34 59.34 o 4 6 0 1480.16 1171.42 101.81 o 6 6 0 14258.90 15194.58 295.60 o 8 6 0 877.76 974.42 108.27 o 10 6 0 1669.38 1612.40 140.09 o 12 6 0 2239.57 2651.21 181.16 o 14 6 0 83.12 120.00 100.22 o 16 6 0 909.76 894.86 145.18 o 18 6 0 1255.88 1281.92 200.67 o 20 6 0 229.24 207.06 126.61 o 22 6 0 56.22 -26.37 113.40 o 1 7 0 6253.63 6021.08 142.04 o 3 7 0 366.51 311.37 75.20 o 5 7 0 5665.60 5540.13 196.86 o 7 7 0 1438.01 1696.60 138.74 o 9 7 0 4308.48 4165.53 201.58 o 11 7 0 1305.01 1296.94 159.81 o 13 7 0 1588.54 1569.32 165.12 o 15 7 0 3225.18 2644.80 201.11 o 17 7 0 184.22 120.01 114.74 o 19 7 0 2608.27 2684.45 241.88 o 21 7 0 1.11 26.37 141.09 o 0 8 0 69.62 -83.08 83.08 o 2 8 0 4573.80 4687.31 189.83 o 4 8 0 1590.95 1827.76 145.37 o 6 8 0 6.26 -13.19 67.25 o 8 8 0 4635.31 4714.00 216.20 o 10 8 0 4214.50 4252.64 243.84 o 12 8 0 1683.67 1623.59 187.59 o 14 8 0 189.62 -5.28 143.75 o 16 8 0 315.01 167.51 129.26 o 18 8 0 2652.34 2913.22 252.46 o 20 8 0 52.81 -26.37 130.55 o 1 9 0 879.02 974.90 113.53 o 3 9 0 2.12 -75.16 102.85 o 5 9 0 4449.24 4524.36 210.84 o 7 9 0 250.16 270.39 122.67 o 9 9 0 5210.55 5608.29 250.70 o 11 9 0 35.11 68.57 93.62 o 13 9 0 748.31 890.73 164.95 o 15 9 0 332.82 441.87 162.24 o 17 9 0 96.35 141.10 129.23 o 19 9 0 659.41 771.81 189.98 o 0 10 0 261.51 399.66 102.88 o 2 10 0 377.07 379.93 130.60 o 4 10 0 64.03 -79.12 137.14 o 6 10 0 195.42 317.85 126.61 o 8 10 0 971.81 963.60 155.76 o 10 10 0 2959.40 3132.08 227.50 o 12 10 0 618.94 455.19 151.73 o 14 10 0 371.84 400.99 207.09 o 16 10 0 20.03 230.76 137.14 o 18 10 0 1209.95 1372.75 201.95 o 1 11 0 19.28 184.31 76.48 o 3 11 0 33.19 46.15 96.26 o 5 11 0 48.15 -42.20 102.86 o 7 11 0 352.58 313.94 112.12 o 9 11 0 349.62 493.33 130.59 o 11 11 0 36.29 114.72 113.40 o 13 11 0 114.99 240.01 133.19 o 15 11 0 44.74 210.98 134.50 o 17 11 0 149.87 259.80 203.09 o 0 12 0 430.30 720.27 142.47 o 2 12 0 395.12 604.16 122.68 o 4 12 0 6.35 1.32 118.67 o 6 12 0 68.61 -17.14 126.59 o 8 12 0 399.32 523.68 133.23 o 10 12 0 307.55 362.72 133.22 o 12 12 0 837.55 1099.21 175.50 o 14 12 0 391.58 612.03 170.16 o 1 13 0 527.98 583.29 203.17 o 3 13 0 283.66 174.10 195.20 o 5 13 0 159.39 170.12 122.65 o 7 13 0 1408.48 1670.18 202.01 o 9 13 0 517.63 205.80 191.28 o 11 13 0 64.40 129.23 131.87 o 13 13 0 234.07 92.32 204.42 o 0 14 0 18.87 135.82 98.90 o 2 14 0 341.06 398.34 150.37 o 4 14 0 2.70 134.50 116.04 o 6 14 0 3.84 6.59 122.63 o 8 14 0 217.58 218.93 213.65 o 10 14 0 39.13 -18.46 118.68 o 1 15 0 82.00 31.05 86.58 o 3 15 0 233.24 220.25 225.52 o 5 15 0 1.36 51.43 150.32 o -23 1 1 338.19 376.58 99.66 o -21 1 1 295.92 309.85 91.39 o -19 1 1 58.15 -43.89 63.30 o -17 1 1 69.01 -16.85 86.34 o -15 1 1 54.88 76.09 112.09 o -13 1 1 14.95 32.88 55.57 o -11 1 1 2593.20 2913.44 98.64 o -9 1 1 305.98 354.43 44.75 o -7 1 1 8759.13 8240.12 118.22 o -5 1 1 10047.01 11250.80 123.76 o -3 1 1 4959.83 5560.21 108.25 o -1 1 1 307.08 275.49 25.05 o 1 1 1 15637.20 13465.91 1648.84 o 3 1 1 212.85 309.62 25.20 o 5 1 1 11402.89 11320.15 131.48 o 7 1 1 923.21 1122.78 57.38 o 9 1 1 2440.90 2183.28 79.14 o 11 1 1 778.43 769.23 69.93 o 13 1 1 7240.54 7563.92 192.52 o 15 1 1 457.99 288.91 153.71 o 17 1 1 1944.45 2133.00 125.10 o 19 1 1 2637.44 2576.26 152.39 o 21 1 1 1138.70 965.35 118.27 o 23 1 1 30.88 -70.57 70.57 o -24 2 1 144.61 50.11 166.16 o -22 2 1 906.19 988.44 241.50 o -20 2 1 429.78 441.92 153.02 o -18 2 1 2719.94 2688.53 206.30 o -16 2 1 370.20 383.88 113.45 o -14 2 1 7691.05 7738.28 257.10 o -12 2 1 194.52 214.99 79.14 o -10 2 1 33272.27 35072.26 422.84 o -8 2 1 31603.00 31315.62 357.30 o -6 2 1 8354.24 8348.82 163.17 o -4 2 1 271.20 333.93 48.84 o -2 2 1 887.16 750.84 47.67 o 0 2 1 29463.03 29910.80 822.22 o 2 2 1 43877.00 46123.83 302.88 o 4 2 1 325.13 319.47 48.84 o 6 2 1 20387.18 22294.51 266.77 o 8 2 1 7.92 -60.66 60.66 o 10 2 1 1082.83 1076.73 93.80 o 12 2 1 265.97 209.74 72.55 o 14 2 1 4925.39 4834.99 222.97 o 16 2 1 1138.51 1109.11 145.24 o 18 2 1 39.48 243.95 125.27 o 20 2 1 219.07 130.57 218.93 o 22 2 1 94.18 267.70 143.74 o 24 2 1 456.69 546.11 149.06 o -23 3 1 29.70 -120.00 120.00 o -21 3 1 1.39 -100.21 100.21 o -19 3 1 98.25 122.64 141.10 o -17 3 1 3314.24 3066.39 206.46 o -15 3 1 227.08 142.45 97.60 o -13 3 1 9450.37 10503.03 277.84 o -11 3 1 628.84 789.31 97.67 o -9 3 1 8052.43 7426.72 198.05 o -7 3 1 1669.29 1688.74 97.94 o -5 3 1 973.00 1084.08 75.36 o -3 3 1 964.69 900.80 64.82 o -1 3 1 667.97 598.07 39.72 o 1 3 1 65417.54 71099.56 1259.50 o 3 3 1 5055.34 5104.10 124.62 o 5 3 1 8858.54 8461.63 171.36 o 7 3 1 15742.05 16709.69 257.66 o 9 3 1 18211.27 18716.01 302.35 o 11 3 1 351.79 259.91 77.84 o 13 3 1 518.01 463.16 113.48 o 15 3 1 829.85 879.07 142.55 o 17 3 1 429.44 502.62 120.05 o 19 3 1 2045.64 1736.20 192.91 o 21 3 1 1.34 -106.81 106.81 o 23 3 1 597.43 588.40 134.57 o -24 4 1 1.39 -65.93 119.99 o -22 4 1 503.91 168.86 204.47 o -20 4 1 293.82 444.49 139.81 o -18 4 1 2612.08 2780.49 195.68 o -16 4 1 2201.58 2163.92 190.35 o -14 4 1 3014.50 2954.23 181.33 o -12 4 1 1917.70 1798.13 129.57 o -10 4 1 5013.30 4852.74 182.09 o -8 4 1 28112.89 27366.77 367.13 o -6 4 1 969.16 1261.87 103.06 o -4 4 1 2838.38 3173.55 116.85 o -2 4 1 13384.43 13844.94 209.11 o 0 4 1 45320.57 46201.05 828.98 o 2 4 1 2731.90 2645.05 99.64 o 4 4 1 2965.21 3453.24 131.49 o 6 4 1 4276.64 4337.49 141.03 o 8 4 1 506.25 506.81 76.55 o 10 4 1 8479.34 8113.73 227.16 o 12 4 1 1317.65 1130.79 126.82 o 14 4 1 729.79 613.70 112.18 o 16 4 1 7001.74 7046.14 271.11 o 18 4 1 2970.50 3403.10 227.49 o 20 4 1 672.81 766.59 158.33 o 22 4 1 1180.83 1279.05 205.92 o 24 4 1 3.85 -116.04 116.04 o -23 5 1 76.46 183.30 150.33 o -21 5 1 819.20 1174.41 182.10 o -19 5 1 1529.74 1768.21 180.91 o -17 5 1 2139.13 2057.66 203.52 o -15 5 1 3154.86 3487.06 231.59 o -13 5 1 2089.81 1952.71 159.97 o -11 5 1 4566.71 4874.29 200.39 o -9 5 1 51438.41 53128.74 567.33 o -7 5 1 4433.81 4293.91 160.81 o -5 5 1 762.88 966.68 85.84 o -3 5 1 7616.61 8741.27 206.43 o -1 5 1 541.86 428.90 48.77 o 1 5 1 153977.00 167953.88 613.24 o 3 5 1 2159.72 2103.79 108.63 o 5 5 1 2732.68 3087.61 136.55 o 7 5 1 3987.24 4393.89 169.97 o 9 5 1 4812.81 4886.30 184.66 o 11 5 1 4681.98 4901.39 201.74 o 13 5 1 282.88 306.02 116.08 o 15 5 1 13164.77 12697.40 397.46 o 17 5 1 1338.22 1383.82 174.30 o 19 5 1 730.70 873.52 149.11 o 21 5 1 3.45 71.20 138.45 o 23 5 1 85.22 -38.24 121.32 o -22 6 1 24.76 -35.60 126.59 o -20 6 1 61.86 -98.90 106.81 o -18 6 1 1743.66 1975.98 187.56 o -16 6 1 911.34 1079.65 154.42 o -14 6 1 240.96 399.64 110.79 o -12 6 1 333.21 310.00 114.77 o -10 6 1 3284.99 3555.18 180.14 o -8 6 1 10898.10 10666.62 270.75 o -6 6 1 53.77 63.30 67.25 o -4 6 1 15924.72 15644.26 287.52 o -2 6 1 1248.07 1168.43 104.42 o 0 6 1 4330.09 4013.07 211.43 o 2 6 1 1382.32 1142.28 92.55 o 4 6 1 6240.31 6136.33 185.34 o 6 6 1 41894.93 42832.74 494.11 o 8 6 1 11179.31 12269.50 290.95 o 10 6 1 2454.91 2279.60 156.12 o 12 6 1 2707.13 2728.13 172.00 o 14 6 1 6.96 21.10 134.50 o 16 6 1 3783.07 3885.43 225.05 o 18 6 1 2954.17 3353.55 242.00 o 20 6 1 1219.74 799.95 282.49 o 22 6 1 730.54 386.59 170.20 o -21 7 1 552.15 614.76 167.54 o -19 7 1 1091.92 1032.17 196.67 o -17 7 1 3.45 64.61 127.90 o -15 7 1 2694.95 2940.87 215.54 o -13 7 1 124.87 145.07 121.33 o -11 7 1 11431.47 12141.98 330.26 o -9 7 1 22560.68 22193.01 412.79 o -7 7 1 2837.08 2771.14 161.53 o -5 7 1 731.51 757.73 110.89 o -3 7 1 684.94 789.40 92.40 o -1 7 1 11195.69 11661.35 180.89 o 1 7 1 35678.74 35515.08 327.26 o 3 7 1 14203.77 14705.11 303.49 o 5 7 1 4152.60 4054.11 172.52 o 7 7 1 27.45 121.32 80.44 o 9 7 1 1141.34 1224.19 137.34 o 11 7 1 6067.22 5805.03 245.75 o 13 7 1 492.92 716.40 120.06 o 15 7 1 5674.98 5971.53 275.89 o 17 7 1 1387.67 1492.03 199.38 o 19 7 1 149.66 168.80 133.20 o 21 7 1 98.99 160.88 166.16 o -20 8 1 8.50 55.38 145.05 o -18 8 1 645.51 828.57 180.75 o -16 8 1 517.47 567.28 150.40 o -14 8 1 66.90 259.78 112.09 o -12 8 1 36.08 135.82 129.23 o -10 8 1 3980.49 3758.63 211.98 o -8 8 1 4088.59 4635.19 235.93 o -6 8 1 4715.02 4684.38 222.94 o -4 8 1 1483.95 1178.67 132.14 o -2 8 1 438.51 555.49 98.96 o 0 8 1 6621.86 6981.71 158.10 o 2 8 1 12928.53 12993.92 295.56 o 4 8 1 1941.45 1963.52 150.73 o 6 8 1 7478.95 7593.09 253.06 o 8 8 1 3968.70 4371.99 219.99 o 10 8 1 1682.52 1659.47 171.76 o 12 8 1 241.98 307.31 120.02 o 14 8 1 3188.33 3099.66 220.93 o 16 8 1 4870.80 5382.71 300.73 o 18 8 1 709.53 819.38 176.81 o 20 8 1 208.04 96.27 159.58 o -19 9 1 91.74 170.11 188.57 o -17 9 1 516.88 180.73 153.03 o -15 9 1 42.88 116.04 121.32 o -13 9 1 8.69 -17.14 118.67 o -11 9 1 95.97 -7.91 100.22 o -9 9 1 1459.17 1563.83 153.21 o -7 9 1 1751.80 1839.37 162.53 o -5 9 1 766.50 984.63 128.03 o -3 9 1 1137.17 1475.06 136.02 o -1 9 1 1977.54 2070.81 188.39 o 1 9 1 1105.44 1131.62 91.51 o 3 9 1 1681.31 1580.50 155.94 o 5 9 1 3229.57 3286.09 189.33 o 7 9 1 9278.54 10102.38 313.32 o 9 9 1 982.89 898.97 135.97 o 11 9 1 1057.98 1119.44 190.09 o 13 9 1 420.97 327.15 143.79 o 15 9 1 1072.78 1197.19 176.87 o 17 9 1 1274.68 1108.90 224.42 o 19 9 1 395.50 271.72 254.57 o -18 10 1 5.35 68.57 145.05 o -16 10 1 520.18 356.19 142.47 o -14 10 1 7.98 -85.71 117.36 o -12 10 1 3274.62 3562.52 251.35 o -10 10 1 2805.55 2666.08 201.01 o -8 10 1 1618.31 1766.09 173.04 o -6 10 1 1424.17 1705.07 163.77 o -4 10 1 93.50 7.91 135.83 o -2 10 1 4.49 11.87 134.50 o 0 10 1 3438.58 3341.09 144.39 o 2 10 1 9046.49 9422.00 301.23 o 4 10 1 8339.00 8900.94 296.92 o 6 10 1 463.98 633.26 139.84 o 8 10 1 816.22 762.83 130.66 o 10 10 1 11.71 72.52 105.49 o 12 10 1 1252.55 1564.47 192.75 o 14 10 1 2119.33 2115.27 218.00 o 16 10 1 1342.49 1573.65 220.47 o 18 10 1 17.41 139.77 142.41 o -17 11 1 306.18 189.93 188.61 o -15 11 1 356.06 412.85 213.68 o -13 11 1 413.06 59.36 163.57 o -11 11 1 140.17 52.75 143.75 o -9 11 1 121.13 6.59 137.15 o -7 11 1 889.73 853.92 170.26 o -5 11 1 4131.65 3843.51 222.51 o -3 11 1 1854.03 2094.22 177.05 o -1 11 1 800.15 793.69 102.03 o 1 11 1 8.66 -64.23 130.54 o 3 11 1 2263.81 2154.64 171.84 o 5 11 1 2260.29 2532.54 200.91 o 7 11 1 1270.23 1213.39 167.68 o 9 11 1 383.92 453.77 116.08 o 11 11 1 205.57 195.19 135.84 o 13 11 1 248.57 340.27 150.35 o 15 11 1 364.83 547.39 167.51 o 17 11 1 489.11 502.59 180.72 o -16 12 1 0.29 -100.21 126.58 o -14 12 1 8.50 51.43 156.91 o -12 12 1 0.61 97.58 168.78 o -10 12 1 183.47 209.69 168.81 o -8 12 1 84.55 23.74 110.77 o -6 12 1 5.99 184.60 100.21 o -4 12 1 46.74 93.62 131.87 o -2 12 1 531.96 523.77 150.40 o 0 12 1 87.01 74.38 71.51 o 2 12 1 167.40 282.23 118.69 o 4 12 1 619.60 869.50 149.09 o 6 12 1 320.77 423.40 123.99 o 8 12 1 251.85 185.97 149.04 o 10 12 1 120.78 102.86 127.92 o 12 12 1 29.90 50.11 123.95 o 14 12 1 593.55 431.40 201.85 o -13 13 1 50.64 56.70 125.27 o -11 13 1 193.42 35.61 204.42 o -9 13 1 2.56 -106.81 106.81 o -7 13 1 141.65 97.59 164.85 o -5 13 1 167.85 221.56 138.47 o -3 13 1 313.08 433.95 150.36 o -1 13 1 75.53 169.13 82.93 o 1 13 1 380.87 119.15 141.44 o 3 13 1 1044.06 1277.67 175.55 o 5 13 1 328.26 247.97 205.76 o 7 13 1 28.59 147.69 116.04 o 9 13 1 8.89 -80.43 80.43 o 11 13 1 67.61 213.62 141.10 o 13 13 1 276.20 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