#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:33 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181294 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/72/2237205.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_2237205_Fobs loop_ _publ_author_name 'Neuba, Adam' 'Fl\"orke, Ulrich' 'Henkel, Gerald' _publ_section_title ; The mixed-valent copper thiolate complex hexakis{\m~3~-2-[(1,3-dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I) bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane disolvate ; _journal_coeditor_code NR2037 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m54 _journal_page_last m55 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.371 _cell_angle_beta 94.768 _cell_angle_gamma 102.691 _cell_length_a 13.0188 _cell_length_b 13.6872 _cell_length_c 13.8748 _exptl_crystal_F_000 1142.00 _reflns_d_resolution_high 0.7600 _cod_data_source_file nr2037Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' (C66 H84 Cu6 N18 S6)(P F6)2, 2 CH2Cl2, 2 CH3CN in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.21 _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' 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 12366.89 13937.08 539.24 o 3 0 0 2.57 -3.70 10.86 o 4 0 0 2282.19 2170.58 101.87 o 5 0 0 12.46 -6.01 13.40 o 6 0 0 26.65 28.64 20.02 o 7 0 0 212.90 171.25 30.03 o 8 0 0 0.73 30.57 24.49 o 9 0 0 2065.66 1701.10 104.41 o 10 0 0 2349.90 2362.93 136.21 o 11 0 0 8684.39 8525.53 381.23 o 12 0 0 7597.48 7120.50 334.18 o 13 0 0 3480.37 3545.66 200.13 o 14 0 0 1253.17 1153.78 102.80 o 15 0 0 49.18 76.62 50.44 o 16 0 0 468.82 399.10 71.53 o -16 1 0 339.11 364.91 71.53 o -15 1 0 49.86 59.68 42.58 o -14 1 0 1498.04 1407.96 115.50 o -13 1 0 3801.43 4626.44 244.63 o -12 1 0 3017.18 2757.71 162.24 o -11 1 0 874.51 772.01 72.61 o -10 1 0 227.99 292.76 44.89 o -9 1 0 305.66 441.83 51.67 o -8 1 0 4365.86 4323.52 203.67 o -7 1 0 87.15 108.88 29.18 o -6 1 0 434.41 440.82 24.02 o -5 1 0 555.80 526.40 22.03 o -4 1 0 4790.02 5101.02 144.78 o -3 1 0 1780.75 1688.44 52.51 o -2 1 0 14860.89 17356.50 468.87 o -1 1 0 50087.96 52328.97 1138.42 o 0 1 0 24863.01 26391.01 710.37 o 1 1 0 66.71 5.54 5.31 o 2 1 0 1889.98 2668.95 202.06 o 3 1 0 1234.72 1114.66 28.75 o 4 1 0 7352.31 7166.02 161.96 o 5 1 0 68.15 13.71 17.56 o 6 1 0 2219.57 2214.08 114.42 o 7 1 0 8875.85 9480.50 397.02 o 8 1 0 1649.74 1877.59 109.80 o 9 1 0 777.96 685.31 61.91 o 10 1 0 802.12 752.91 69.69 o 11 1 0 2502.73 2783.43 158.78 o 12 1 0 2769.87 2384.56 147.15 o 13 1 0 295.75 268.66 52.98 o 14 1 0 138.08 170.17 52.13 o 15 1 0 285.19 309.08 63.99 o 16 1 0 168.53 173.41 57.06 o -16 2 0 76.83 67.59 33.89 o -15 2 0 9.49 67.99 44.66 o -14 2 0 934.48 767.39 84.78 o -13 2 0 452.01 562.34 72.53 o -12 2 0 642.33 592.21 67.22 o -11 2 0 51.14 60.06 32.96 o -10 2 0 108.29 134.37 37.27 o -9 2 0 3115.31 3281.93 170.56 o -8 2 0 1090.63 793.88 63.76 o -7 2 0 5234.66 5924.30 362.56 o -6 2 0 16583.80 17227.81 664.86 o -5 2 0 995.97 1181.96 42.62 o -4 2 0 6898.85 7208.26 203.14 o -3 2 0 3143.12 2885.74 97.29 o -2 2 0 303.11 279.37 10.22 o -1 2 0 701.65 965.39 20.49 o 0 2 0 369.14 768.71 26.92 o 1 2 0 1284.40 830.76 39.96 o 2 2 0 30973.34 31665.67 1194.28 o 4 2 0 7945.32 7428.90 454.69 o 5 2 0 2848.79 2992.78 90.68 o 6 2 0 8269.85 8871.04 321.21 o 7 2 0 261.49 241.78 35.65 o 8 2 0 733.15 627.94 57.29 o 9 2 0 564.05 499.20 53.67 o 10 2 0 3.74 22.79 23.72 o 11 2 0 104.78 114.19 33.88 o 12 2 0 5.18 17.86 30.65 o 13 2 0 25.10 -1.77 29.65 o 14 2 0 328.65 314.32 57.52 o 15 2 0 961.40 1055.53 105.41 o -17 3 0 334.36 325.10 76.08 o -16 3 0 317.38 377.66 48.82 o -15 3 0 22.75 11.55 27.45 o -14 3 0 3.19 -18.26 25.13 o -12 3 0 311.65 272.51 51.44 o -11 3 0 117.91 150.31 42.74 o -10 3 0 33.64 -1.69 34.03 o -9 3 0 911.40 844.87 87.78 o -8 3 0 4236.93 4494.20 139.60 o -7 3 0 2346.76 3120.40 212.83 o -6 3 0 187.32 144.07 30.18 o -5 3 0 2566.23 2547.61 81.87 o -4 3 0 4699.66 4490.04 104.01 o -3 3 0 2352.93 2867.23 68.01 o -2 3 0 1269.94 1208.49 25.91 o -1 3 0 1531.31 1571.50 51.31 o 0 3 0 239.71 185.69 13.28 o 1 3 0 31526.82 35053.25 1324.95 o 3 3 0 2710.91 3384.54 467.20 o 4 3 0 127.20 76.90 11.35 o 5 3 0 3147.35 2952.27 212.18 o 6 3 0 237.09 206.23 25.22 o 7 3 0 175.28 293.48 38.00 o 8 3 0 791.80 883.97 70.30 o 9 3 0 84.70 90.94 30.65 o 10 3 0 18.02 12.32 27.87 o 11 3 0 68.22 114.58 37.50 o 12 3 0 559.66 464.62 60.45 o 13 3 0 1969.09 1905.23 135.06 o 14 3 0 2029.96 1821.53 134.83 o 15 3 0 619.04 744.52 89.47 o -17 4 0 45.74 10.24 43.04 o -16 4 0 70.81 78.16 47.97 o -15 4 0 44.83 75.31 43.04 o -14 4 0 613.36 373.78 117.39 o -13 4 0 187.99 79.17 116.23 o -12 4 0 44.53 30.14 44.47 o -11 4 0 661.58 697.50 44.37 o -10 4 0 44.11 73.54 34.65 o -9 4 0 212.76 212.59 22.96 o -8 4 0 3554.28 2828.09 177.45 o -7 4 0 6519.30 5724.44 267.29 o -6 4 0 4290.00 5242.76 123.87 o -5 4 0 6521.27 6684.21 153.30 o -4 4 0 2119.41 2238.34 56.41 o -3 4 0 304.02 308.80 9.50 o -2 4 0 60.64 63.77 12.94 o -1 4 0 4527.55 4919.17 143.77 o 0 4 0 3427.52 3718.49 111.73 o 1 4 0 3782.22 3838.65 161.86 o 2 4 0 3584.71 3477.74 147.53 o 3 4 0 14.37 20.64 16.02 o 4 4 0 2503.70 2281.39 240.94 o 5 4 0 310.17 517.70 51.17 o 6 4 0 4658.21 4855.73 535.89 o 7 4 0 1599.25 1501.82 94.17 o 8 4 0 6488.16 6661.81 299.61 o 9 4 0 476.74 458.39 55.59 o 10 4 0 3.06 10.78 29.26 o 11 4 0 4.33 -4.08 27.87 o 12 4 0 1123.72 1205.14 102.72 o 13 4 0 1956.80 1901.69 138.29 o 14 4 0 1358.55 1232.40 109.26 o -17 5 0 5.91 16.94 44.81 o -16 5 0 171.77 187.04 49.82 o -15 5 0 16.28 15.09 30.65 o -14 5 0 152.69 112.27 41.12 o -13 5 0 9.39 35.21 21.77 o -12 5 0 710.03 657.18 43.41 o -11 5 0 71.12 58.69 20.00 o -10 5 0 143.40 166.63 17.34 o -9 5 0 381.42 416.18 28.35 o -8 5 0 48.79 16.96 12.18 o -7 5 0 1298.85 1226.31 40.08 o -6 5 0 6541.57 6053.89 141.55 o -5 5 0 2.79 27.03 8.60 o -4 5 0 2093.25 1571.34 42.46 o -3 5 0 11549.55 10882.78 306.99 o -2 5 0 552.91 657.65 31.54 o -1 5 0 21.41 11.95 9.60 o 0 5 0 175.92 120.11 15.55 o 1 5 0 5129.90 5795.31 239.86 o 3 5 0 174.71 99.87 22.02 o 4 5 0 139.38 175.55 23.60 o 5 5 0 4257.69 4166.67 131.11 o 6 5 0 2068.43 1840.93 69.07 o 7 5 0 7119.88 7114.80 313.55 o 8 5 0 345.41 305.08 42.66 o 9 5 0 50.28 82.54 30.26 o 10 5 0 180.89 216.37 42.04 o 11 5 0 42.89 45.97 35.19 o 12 5 0 0.59 2.85 32.88 o 13 5 0 364.05 449.99 66.61 o 14 5 0 249.58 221.22 53.28 o -16 6 0 462.61 378.15 67.14 o -15 6 0 193.89 189.35 50.36 o -14 6 0 106.51 98.79 40.12 o -13 6 0 855.61 806.97 82.78 o -12 6 0 93.92 82.62 34.57 o -11 6 0 1099.29 1181.04 56.33 o -10 6 0 2417.93 2374.27 70.35 o -9 6 0 3930.57 4049.90 105.54 o -8 6 0 686.74 771.59 38.78 o -7 6 0 1.10 5.54 9.74 o -6 6 0 7372.90 6736.17 156.63 o -5 6 0 2508.17 2278.68 59.32 o -4 6 0 39.69 10.80 12.69 o -3 6 0 496.08 515.88 30.49 o -2 6 0 488.52 523.72 39.73 o -1 6 0 1078.12 1280.51 51.77 o 0 6 0 3284.27 3487.19 118.74 o 1 6 0 3236.51 2760.79 129.98 o 2 6 0 2068.76 2220.47 116.58 o 3 6 0 590.85 646.58 51.13 o 4 6 0 535.58 505.28 43.20 o 5 6 0 403.64 255.19 49.40 o 6 6 0 2091.01 1846.02 70.76 o 7 6 0 2181.31 2115.60 122.74 o 8 6 0 616.23 519.60 56.06 o 9 6 0 172.74 188.65 38.81 o 10 6 0 461.42 503.35 61.52 o 11 6 0 7.60 2.46 28.64 o 12 6 0 250.47 320.02 59.14 o 13 6 0 397.00 405.41 67.99 o -16 7 0 106.67 193.50 54.67 o -15 7 0 85.76 70.76 39.12 o -14 7 0 79.44 62.99 36.73 o -13 7 0 43.03 115.96 37.50 o -12 7 0 1215.38 1141.00 94.79 o -11 7 0 2642.89 2695.27 130.02 o -10 7 0 23492.29 22365.13 630.46 o -9 7 0 4897.50 4993.42 241.63 o -8 7 0 2355.30 2227.87 74.05 o -7 7 0 986.11 849.99 85.40 o -6 7 0 124.98 130.41 20.36 o -5 7 0 42.28 24.62 14.18 o -4 7 0 5880.91 5594.51 172.76 o -3 7 0 8.27 14.64 12.82 o -2 7 0 781.56 697.31 37.51 o -1 7 0 4521.33 4850.65 151.61 o 0 7 0 938.56 951.76 44.86 o 1 7 0 1331.13 1680.24 101.26 o 2 7 0 3206.14 2877.68 146.99 o 3 7 0 2986.38 3164.74 155.46 o 4 7 0 540.13 489.96 45.97 o 5 7 0 27.16 15.96 14.98 o 6 7 0 1064.00 804.53 43.80 o 7 7 0 6.26 25.41 23.95 o 8 7 0 44.92 36.73 29.65 o 9 7 0 348.95 383.93 52.98 o 10 7 0 118.91 143.45 39.27 o 11 7 0 289.63 383.93 61.99 o 12 7 0 682.32 654.05 82.31 o 13 7 0 27.26 38.81 41.12 o -16 8 0 11.41 31.11 41.12 o -15 8 0 0.82 -28.80 28.80 o -14 8 0 46.71 34.19 32.96 o -13 8 0 102.34 132.75 43.74 o -12 8 0 1053.58 1074.39 93.71 o -11 8 0 5198.82 4725.70 163.56 o -10 8 0 8264.93 8919.03 276.26 o -9 8 0 1137.58 1079.66 116.08 o -8 8 0 36.58 23.98 19.89 o -7 8 0 858.50 861.56 85.39 o -6 8 0 1727.64 1828.54 106.95 o -5 8 0 57.11 48.67 16.62 o -4 8 0 808.56 929.76 54.90 o -3 8 0 3670.89 3629.20 122.53 o -2 8 0 7.71 7.64 14.90 o -1 8 0 1283.90 1202.37 62.91 o 0 8 0 987.46 953.49 50.20 o 1 8 0 2031.69 2417.06 136.37 o 2 8 0 2812.64 2521.55 138.29 o 3 8 0 1177.70 1205.91 83.62 o 4 8 0 26.51 10.55 23.25 o 5 8 0 1619.71 1537.24 68.15 o 6 8 0 234.13 237.30 26.21 o 7 8 0 34.46 14.63 30.34 o 8 8 0 0.31 19.02 26.87 o 9 8 0 7.68 -17.56 31.26 o 10 8 0 273.19 258.65 49.74 o 11 8 0 614.50 668.44 81.08 o 12 8 0 39.36 57.90 46.51 o -16 9 0 464.32 465.62 76.62 o -15 9 0 89.08 47.28 39.58 o -14 9 0 31.67 54.75 39.35 o -13 9 0 95.51 57.90 36.96 o -12 9 0 269.36 367.22 56.52 o -11 9 0 606.88 627.93 63.37 o -10 9 0 171.09 297.86 49.70 o -9 9 0 86.62 103.25 54.52 o -8 9 0 6491.69 5834.91 522.53 o -7 9 0 1863.97 1898.49 83.91 o -6 9 0 4458.19 4560.98 255.64 o -5 9 0 319.38 444.38 65.80 o -4 9 0 1489.51 1659.83 100.87 o -3 9 0 223.06 118.74 27.95 o -2 9 0 3415.43 3110.22 156.16 o -1 9 0 62.68 37.73 31.49 o 0 9 0 287.99 239.01 43.74 o 1 9 0 6.51 25.87 27.95 o 2 9 0 635.30 662.98 65.22 o 3 9 0 927.20 784.41 69.84 o 4 9 0 1065.93 876.89 70.38 o 5 9 0 1963.74 1953.19 82.46 o 6 9 0 369.06 394.23 121.78 o 7 9 0 27.79 29.95 26.72 o 8 9 0 78.36 34.19 30.11 o 9 9 0 28.11 14.48 34.11 o 10 9 0 137.07 122.89 42.66 o 11 9 0 483.75 397.56 68.99 o -15 10 0 24.60 115.58 54.21 o -14 10 0 404.01 329.26 61.06 o -13 10 0 3.28 21.87 35.57 o -12 10 0 180.54 152.16 29.00 o -11 10 0 383.44 365.65 38.75 o -10 10 0 2036.78 1855.95 87.19 o -9 10 0 8541.12 7303.68 253.06 o -8 10 0 5088.02 4961.80 294.72 o -7 10 0 1369.12 1464.73 170.71 o -6 10 0 27.53 89.86 95.94 o -5 10 0 141.13 204.59 30.73 o -4 10 0 0.06 11.64 18.50 o -3 10 0 657.02 644.92 59.87 o -2 10 0 0.84 -11.24 17.29 o -1 10 0 901.76 681.11 122.78 o 0 10 0 107.38 182.72 43.27 o 1 10 0 745.33 537.23 63.53 o 2 10 0 2650.80 2763.18 159.47 o 3 10 0 4109.42 4244.21 215.06 o 4 10 0 2873.08 3035.37 165.78 o 5 10 0 1016.86 1092.10 69.72 o 6 10 0 2.99 -25.33 25.72 o 7 10 0 1254.19 1163.17 93.86 o 8 10 0 663.18 563.42 68.84 o 9 10 0 439.50 465.93 68.45 o 10 10 0 95.67 108.80 47.05 o -15 11 0 315.37 408.57 70.07 o -14 11 0 311.51 320.02 60.75 o -13 11 0 92.56 104.11 39.19 o -12 11 0 247.53 292.03 38.05 o -11 11 0 1074.17 1055.60 65.74 o -10 11 0 2764.74 2421.48 107.13 o -9 11 0 6334.35 6244.87 213.71 o -8 11 0 796.12 709.18 105.18 o -7 11 0 6.88 9.03 20.68 o -6 11 0 562.40 565.02 78.31 o -5 11 0 384.87 469.89 48.13 o -4 11 0 1078.61 981.32 59.85 o -3 11 0 1578.39 1510.58 222.30 o -2 11 0 5391.35 5948.94 233.77 o -1 11 0 5.31 -19.81 19.81 o 0 11 0 535.49 583.82 69.69 o 1 11 0 206.52 337.96 57.29 o 2 11 0 4840.72 4474.60 233.31 o 3 11 0 3011.41 3035.14 173.17 o 4 11 0 3247.81 3220.41 178.80 o 5 11 0 757.53 698.68 49.93 o 6 11 0 624.23 677.38 73.30 o 7 11 0 3258.52 3049.62 179.49 o 8 11 0 2157.63 2189.52 150.92 o 9 11 0 1675.49 1772.64 133.75 o -14 12 0 361.69 394.09 64.30 o -13 12 0 61.71 147.76 41.89 o -12 12 0 74.94 87.72 29.42 o -11 12 0 778.56 867.90 62.09 o -10 12 0 1530.83 1391.72 128.86 o -9 12 0 3127.39 3335.28 136.44 o -8 12 0 676.10 726.81 55.68 o -7 12 0 100.31 90.61 26.34 o -6 12 0 1511.56 1295.75 73.78 o -5 12 0 5290.72 5910.65 206.38 o -4 12 0 5470.56 5353.83 191.26 o -3 12 0 5636.55 5466.14 193.26 o -2 12 0 839.86 1108.85 171.06 o -1 12 0 512.77 578.58 75.08 o 0 12 0 1.15 -1.39 32.80 o 1 12 0 71.83 48.36 41.35 o 2 12 0 617.64 555.56 72.92 o 3 12 0 1676.49 1930.87 135.37 o 4 12 0 729.81 864.57 84.55 o 5 12 0 63.81 39.24 22.98 o 6 12 0 1605.44 1670.84 123.89 o 7 12 0 2436.44 2531.33 164.17 o 8 12 0 1488.08 1474.26 123.20 o -14 13 0 31.89 68.38 41.73 o -13 13 0 429.48 389.55 66.53 o -12 13 0 12.71 33.08 27.99 o -11 13 0 100.00 145.01 32.57 o -10 13 0 749.45 646.80 54.15 o -9 13 0 34.03 43.72 36.88 o -8 13 0 0.59 9.00 39.73 o -7 13 0 345.63 441.16 45.58 o -6 13 0 125.03 126.58 55.67 o -5 13 0 2253.22 2326.60 113.50 o -4 13 0 3649.10 3989.68 157.30 o -3 13 0 1170.99 1241.78 131.21 o -2 13 0 345.56 425.02 44.80 o -1 13 0 8.27 -23.64 36.88 o 0 13 0 628.53 630.25 81.39 o 1 13 0 14.62 50.51 43.27 o 2 13 0 3.81 0.69 38.58 o 3 13 0 234.61 218.84 51.90 o 4 13 0 144.51 128.82 43.58 o 5 13 0 253.41 246.94 57.90 o 6 13 0 982.59 938.26 95.17 o 7 13 0 290.07 268.42 57.37 o -13 14 0 207.76 246.56 59.44 o -12 14 0 597.39 644.12 59.95 o -11 14 0 0.50 5.05 27.76 o -10 14 0 93.85 106.32 33.00 o -9 14 0 16.74 -6.05 26.35 o -8 14 0 89.71 53.34 33.46 o -7 14 0 5.36 20.41 26.39 o -6 14 0 39.97 75.58 27.61 o -5 14 0 5.72 11.97 26.48 o -4 14 0 241.92 280.98 42.74 o -3 14 0 0.73 4.64 24.66 o -2 14 0 235.75 228.92 66.37 o -1 14 0 1868.55 1761.39 144.07 o 0 14 0 1231.78 1322.26 123.20 o 1 14 0 268.18 377.38 72.23 o 2 14 0 3.32 38.50 47.43 o 3 14 0 377.15 338.50 63.99 o 4 14 0 176.65 417.65 93.25 o 5 14 0 147.58 211.60 61.22 o -11 15 0 0.19 11.80 25.37 o -10 15 0 55.64 19.23 29.55 o -9 15 0 35.89 25.71 28.19 o -8 15 0 48.92 20.12 36.31 o -7 15 0 10.59 45.60 28.43 o -6 15 0 52.01 110.20 68.38 o -5 15 0 1.46 3.55 23.55 o -4 15 0 0.67 7.75 25.49 o -3 15 0 465.09 446.63 68.15 o -2 15 0 516.45 741.52 102.10 o -1 15 0 821.52 972.91 115.66 o 0 15 0 53.13 139.76 56.60 o 1 15 0 156.86 201.20 60.52 o 2 15 0 20.76 91.55 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