#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:11:47 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180829 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/60/2016005.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_2016005_Fobs loop_ _publ_author_name 'Schlueter, John A.' 'Geiser, Urs' _publ_section_title ; Poly[tetraphenylphosphonium copper(I)-di-\m~2~-dicyanamido] ; _journal_coeditor_code SF3036 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m235 _journal_page_last m237 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.7929 _cell_length_b 13.4006 _cell_length_c 14.4847 _exptl_crystal_F_000 1096.00 _reflns_d_resolution_high 0.7500 _cod_data_source_file sf3036Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PPh4Cu(dca)2 in P2(1)2(1)2(1), 150K, FACE & SADABS' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.04 _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, z+1/2' '-x, y+1/2, -z+1/2' '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 30086.04 32008.24 794.04 o 4 0 0 15539.00 15782.81 394.97 o 6 0 0 2310.09 2280.93 74.57 o 8 0 0 1934.65 2043.22 64.08 o 10 0 0 389.59 479.66 55.08 o 12 0 0 9.13 -16.19 30.15 o 14 0 0 8.77 23.93 38.64 o 16 0 0 115.22 20.01 63.61 o 1 1 0 0.08 0.75 2.15 o 2 1 0 961.59 932.01 24.73 o 3 1 0 12466.54 11624.59 226.05 o 4 1 0 9180.55 9039.24 162.41 o 5 1 0 5969.80 6044.08 111.51 o 6 1 0 1884.25 2029.67 42.83 o 7 1 0 396.61 485.64 16.28 o 8 1 0 515.96 550.89 22.25 o 9 1 0 48.47 37.96 11.46 o 10 1 0 5.83 5.52 15.31 o 11 1 0 39.51 33.71 23.60 o 12 1 0 318.73 330.13 38.08 o 13 1 0 622.33 541.84 47.24 o 14 1 0 259.00 132.09 164.71 o 15 1 0 554.52 734.32 85.50 o 16 1 0 268.48 237.43 47.50 o 0 2 0 4652.58 4619.05 146.50 o 1 2 0 18748.14 19710.47 380.53 o 2 2 0 4012.52 4139.53 74.89 o 3 2 0 23321.92 23242.20 588.82 o 4 2 0 11610.37 11102.36 218.32 o 5 2 0 2933.45 2973.42 72.66 o 6 2 0 209.27 198.89 15.95 o 7 2 0 5100.03 5268.22 111.85 o 8 2 0 532.14 571.59 27.25 o 9 2 0 580.63 613.29 30.44 o 10 2 0 44.14 32.42 23.70 o 11 2 0 1343.64 1326.50 95.24 o 12 2 0 24.71 13.27 21.04 o 13 2 0 202.98 143.16 34.21 o 14 2 0 86.08 0.76 31.40 o 15 2 0 193.61 155.97 39.87 o 16 2 0 0.72 8.03 35.53 o 1 3 0 22219.18 21628.76 417.65 o 2 3 0 7958.55 7708.49 158.29 o 3 3 0 1899.78 1758.55 35.42 o 4 3 0 159.10 164.09 9.88 o 5 3 0 124.44 148.60 12.64 o 6 3 0 4689.71 4637.42 110.75 o 7 3 0 0.19 -0.52 8.94 o 8 3 0 80.33 89.82 13.62 o 9 3 0 22.13 21.66 12.21 o 10 3 0 8.72 21.73 16.01 o 11 3 0 30.21 9.69 28.50 o 12 3 0 562.20 540.89 47.97 o 13 3 0 0.11 12.93 24.08 o 14 3 0 1039.89 1015.69 70.65 o 15 3 0 340.56 364.98 49.39 o 16 3 0 133.00 84.34 42.52 o 0 4 0 10078.01 9263.57 291.20 o 1 4 0 1034.96 1152.35 38.63 o 2 4 0 1070.12 1095.43 28.14 o 3 4 0 721.40 806.28 20.22 o 4 4 0 9531.47 9586.06 170.60 o 5 4 0 7398.12 7709.79 155.57 o 6 4 0 1968.36 1992.38 55.16 o 7 4 0 1889.35 1902.73 54.68 o 8 4 0 996.00 973.62 38.30 o 9 4 0 59.41 60.60 13.64 o 10 4 0 262.71 278.39 25.74 o 11 4 0 3.31 29.23 17.80 o 12 4 0 946.09 872.56 61.36 o 13 4 0 348.30 342.81 42.96 o 14 4 0 863.81 839.23 64.58 o 15 4 0 76.52 83.17 34.19 o 16 4 0 57.05 41.67 51.91 o 1 5 0 522.86 549.25 19.05 o 2 5 0 78.79 85.12 7.90 o 3 5 0 924.73 885.80 22.50 o 4 5 0 103.83 126.99 8.45 o 5 5 0 1395.98 1437.88 36.77 o 6 5 0 622.17 642.29 21.55 o 7 5 0 1407.83 1461.41 45.82 o 8 5 0 234.66 230.71 18.65 o 9 5 0 117.43 113.49 15.96 o 10 5 0 10.53 -0.38 14.81 o 11 5 0 5.24 51.24 29.98 o 12 5 0 1.69 -10.38 22.36 o 13 5 0 4.02 28.45 25.51 o 14 5 0 11.33 14.35 28.84 o 15 5 0 254.96 242.69 43.43 o 0 6 0 16453.42 16952.66 528.80 o 1 6 0 528.21 475.30 18.37 o 2 6 0 6141.94 6381.13 131.06 o 3 6 0 4452.81 4407.45 84.16 o 4 6 0 1833.90 1884.30 40.64 o 5 6 0 495.73 478.40 16.27 o 6 6 0 3792.36 3735.71 82.60 o 7 6 0 1165.30 1214.55 40.90 o 8 6 0 831.64 903.65 44.25 o 9 6 0 4.66 7.90 16.40 o 10 6 0 219.48 235.79 27.31 o 11 6 0 386.96 384.77 38.08 o 12 6 0 153.01 167.07 31.45 o 13 6 0 564.20 649.78 56.57 o 14 6 0 10.55 20.45 29.64 o 15 6 0 184.42 152.49 40.75 o 1 7 0 539.75 558.89 21.10 o 2 7 0 51.04 76.96 8.52 o 3 7 0 155.68 186.86 10.95 o 4 7 0 447.00 404.52 22.48 o 5 7 0 229.29 266.64 16.78 o 6 7 0 65.59 38.21 14.79 o 7 7 0 210.64 226.83 38.43 o 8 7 0 331.45 318.00 29.02 o 9 7 0 184.62 154.77 24.05 o 10 7 0 4.69 -7.73 18.24 o 11 7 0 3.80 -10.14 18.94 o 12 7 0 2.55 8.52 24.70 o 13 7 0 112.16 95.79 36.70 o 14 7 0 337.21 398.24 49.05 o 15 7 0 12.73 8.04 35.17 o 0 8 0 1830.19 1747.70 75.84 o 1 8 0 7212.33 6964.96 145.63 o 2 8 0 458.05 452.38 18.86 o 3 8 0 3040.87 3003.88 70.41 o 4 8 0 421.13 401.85 20.25 o 5 8 0 3391.02 3366.60 77.17 o 6 8 0 51.50 67.66 17.27 o 7 8 0 2266.33 2272.24 82.15 o 8 8 0 3.40 28.07 17.42 o 9 8 0 18.54 27.20 19.42 o 10 8 0 46.40 27.31 21.20 o 11 8 0 383.35 364.37 34.67 o 12 8 0 0.50 -19.18 26.32 o 13 8 0 138.16 100.56 39.81 o 14 8 0 143.10 124.51 38.20 o 1 9 0 3.34 18.81 8.67 o 2 9 0 347.46 410.09 25.34 o 3 9 0 40.89 28.70 11.17 o 4 9 0 1150.20 1101.06 35.40 o 5 9 0 551.61 522.72 28.19 o 6 9 0 645.75 716.33 40.83 o 7 9 0 179.15 160.01 32.94 o 8 9 0 13.40 9.57 18.45 o 9 9 0 48.29 69.51 21.45 o 10 9 0 104.10 112.55 26.28 o 11 9 0 152.81 121.31 27.65 o 12 9 0 125.28 87.00 39.85 o 13 9 0 169.86 310.75 81.67 o 14 9 0 121.15 127.11 39.47 o 0 10 0 5997.31 5998.70 211.13 o 1 10 0 5.48 3.74 12.89 o 2 10 0 5839.74 5602.52 140.89 o 3 10 0 390.86 446.14 23.54 o 4 10 0 3288.96 3265.53 78.62 o 5 10 0 32.05 16.52 16.09 o 6 10 0 800.34 837.81 46.52 o 7 10 0 21.58 16.90 18.30 o 8 10 0 294.42 284.32 31.00 o 9 10 0 317.11 253.49 31.45 o 10 10 0 457.34 425.00 39.09 o 11 10 0 74.30 64.17 26.68 o 12 10 0 226.65 224.07 35.61 o 13 10 0 5.99 -21.56 32.52 o 1 11 0 35.06 17.54 14.87 o 2 11 0 52.87 75.55 13.84 o 3 11 0 86.59 77.24 14.51 o 4 11 0 142.66 142.79 16.78 o 5 11 0 145.39 212.98 27.09 o 6 11 0 30.82 15.12 18.81 o 7 11 0 0.00 -15.00 19.13 o 8 11 0 68.01 41.98 22.68 o 9 11 0 9.73 9.15 24.08 o 10 11 0 189.19 200.84 31.16 o 11 11 0 83.55 89.60 29.51 o 12 11 0 7.26 -3.80 27.57 o 13 11 0 53.22 38.03 29.77 o 0 12 0 710.30 799.12 64.37 o 1 12 0 5802.26 5687.46 128.86 o 2 12 0 25.89 33.96 14.08 o 3 12 0 2067.42 2131.53 60.32 o 4 12 0 689.88 708.90 57.57 o 5 12 0 303.99 352.44 39.66 o 6 12 0 537.83 515.75 39.67 o 7 12 0 891.86 969.48 69.53 o 8 12 0 59.45 80.10 24.26 o 9 12 0 195.03 170.11 31.13 o 10 12 0 9.87 38.94 25.59 o 11 12 0 107.23 98.08 30.51 o 12 12 0 36.39 29.32 24.90 o 1 13 0 151.41 128.39 18.58 o 2 13 0 1015.02 1015.46 39.43 o 3 13 0 4.09 5.38 18.88 o 4 13 0 265.65 325.42 34.90 o 5 13 0 2.91 9.24 25.48 o 6 13 0 645.59 664.00 60.10 o 7 13 0 89.09 102.94 27.01 o 8 13 0 2.44 22.83 23.72 o 9 13 0 28.70 -5.37 26.15 o 10 13 0 5.19 -5.73 28.04 o 11 13 0 23.11 51.34 26.18 o 0 14 0 1101.18 1097.24 55.17 o 1 14 0 810.58 827.92 34.11 o 2 14 0 1340.95 1461.69 46.27 o 3 14 0 1161.22 1220.86 52.84 o 4 14 0 584.17 618.67 45.71 o 5 14 0 234.28 268.12 33.61 o 6 14 0 509.17 594.40 48.99 o 7 14 0 419.72 411.94 40.42 o 8 14 0 234.06 247.11 35.13 o 9 14 0 17.91 23.05 23.90 o 10 14 0 103.08 106.23 27.75 o 1 15 0 15.91 15.33 15.86 o 2 15 0 22.63 23.16 16.71 o 3 15 0 254.59 241.16 28.69 o 4 15 0 145.86 149.21 26.72 o 5 15 0 144.56 132.00 25.98 o 6 15 0 0.40 36.79 26.69 o 7 15 0 120.52 134.56 27.15 o 8 15 0 0.48 -4.38 24.31 o 9 15 0 59.64 52.40 37.38 o 0 16 0 965.85 876.61 56.35 o 1 16 0 262.05 246.93 24.51 o 2 16 0 383.19 413.53 31.06 o 3 16 0 657.72 692.48 48.41 o 4 16 0 963.58 1008.76 52.16 o 5 16 0 292.22 322.04 32.02 o 6 16 0 430.60 410.15 52.50 o 7 16 0 266.14 215.98 51.10 o 1 17 0 2.87 -13.32 19.89 o 2 17 0 22.04 22.31 29.17 o 3 17 0 187.19 256.93 33.90 o 4 17 0 32.46 21.46 38.72 o 5 17 0 66.81 60.85 37.94 o 1 0 1 17.44 95.60 6.87 o 2 0 1 1327.14 1208.49 23.76 o 3 0 1 42043.03 41637.21 717.66 o 4 0 1 469.14 477.61 13.52 o 5 0 1 10354.61 10849.45 213.37 o 6 0 1 24.08 31.29 7.62 o 7 0 1 4327.23 4364.53 82.26 o 8 0 1 210.80 256.79 11.68 o 9 0 1 1887.02 1843.02 64.93 o 10 0 1 155.27 169.99 22.33 o 11 0 1 90.92 94.02 20.49 o 12 0 1 9.12 5.97 18.25 o 13 0 1 730.18 776.14 56.61 o 14 0 1 3.88 -35.09 35.09 o 15 0 1 33.38 -7.48 31.11 o 16 0 1 3.48 -34.30 35.16 o -16 1 1 222.14 237.25 82.69 o -15 1 1 872.74 794.50 88.41 o -14 1 1 361.80 292.38 60.87 o -13 1 1 1081.29 1082.62 92.76 o -12 1 1 1429.96 1559.91 64.88 o -11 1 1 702.87 752.03 40.55 o -10 1 1 1936.34 1878.89 66.18 o -9 1 1 3697.40 3686.95 126.66 o -8 1 1 1492.47 1459.45 38.04 o -7 1 1 5581.85 5669.66 107.37 o -6 1 1 2150.59 2190.58 49.48 o -5 1 1 3779.31 3889.81 82.73 o -4 1 1 2617.14 2508.60 51.91 o -3 1 1 4417.64 4155.15 119.20 o -2 1 1 1241.76 1251.96 25.54 o -1 1 1 327.97 551.62 20.15 o 0 1 1 956.90 1223.97 23.46 o 1 1 1 489.63 716.08 13.59 o 2 1 1 969.52 1036.17 23.36 o 3 1 1 5268.75 4960.15 94.36 o 4 1 1 2241.86 2254.30 62.44 o 5 1 1 4096.22 4100.91 94.23 o 6 1 1 2139.83 2122.57 49.00 o 7 1 1 6176.94 6078.44 121.22 o 8 1 1 1501.09 1451.57 44.64 o 9 1 1 4020.06 3967.49 85.01 o 10 1 1 1781.75 1634.13 64.63 o 11 1 1 803.18 794.05 42.76 o 12 1 1 1530.61 1528.84 79.82 o 13 1 1 1044.83 1055.47 66.17 o 14 1 1 402.97 408.75 46.04 o 15 1 1 788.82 826.83 89.02 o 16 1 1 273.49 253.18 62.52 o -16 2 1 124.48 95.34 41.59 o -15 2 1 157.93 145.02 38.22 o -14 2 1 852.22 736.19 105.43 o -13 2 1 49.59 54.16 39.88 o -12 2 1 849.77 893.53 47.63 o -11 2 1 801.14 777.33 49.56 o -10 2 1 2213.46 2143.57 134.34 o -9 2 1 1445.21 1475.55 52.74 o -8 2 1 3422.48 3243.01 98.52 o -7 2 1 1433.86 1435.92 41.81 o -6 2 1 4408.25 4449.83 103.83 o -5 2 1 1294.93 1219.87 31.02 o -4 2 1 2769.94 2829.40 60.74 o -3 2 1 1405.07 1326.86 38.60 o -2 2 1 319.83 232.17 10.98 o -1 2 1 520.58 487.55 12.36 o 0 2 1 13.10 7.34 4.18 o 1 2 1 456.80 455.86 13.16 o 2 2 1 386.38 305.69 11.84 o 3 2 1 1461.45 1409.95 41.97 o 4 2 1 2751.75 2854.79 68.23 o 5 2 1 1268.43 1204.94 31.89 o 6 2 1 4417.45 4493.86 95.13 o 7 2 1 1392.93 1419.49 43.38 o 8 2 1 3414.18 3535.40 88.30 o 9 2 1 1377.52 1439.21 47.10 o 10 2 1 2150.26 2065.09 74.35 o 11 2 1 861.33 785.50 86.54 o 12 2 1 773.72 768.17 74.36 o 13 2 1 70.92 42.37 29.65 o 14 2 1 832.63 754.29 79.45 o 15 2 1 179.91 173.81 42.26 o 16 2 1 127.51 151.28 49.32 o -16 3 1 215.73 148.26 42.14 o -15 3 1 50.81 50.83 33.25 o -14 3 1 388.37 389.81 47.51 o -13 3 1 137.07 169.41 38.61 o -12 3 1 2353.46 2233.24 84.46 o -11 3 1 385.21 392.11 31.34 o -10 3 1 3377.97 3307.80 107.60 o -9 3 1 607.21 600.04 35.45 o -8 3 1 3692.52 3700.26 96.13 o -7 3 1 1819.31 1763.23 50.20 o -6 3 1 1637.53 1720.35 42.66 o -5 3 1 2503.54 2438.76 54.31 o -4 3 1 1271.40 1388.55 32.66 o -3 3 1 1358.27 1397.57 31.80 o -2 3 1 11762.99 11971.95 202.21 o -1 3 1 5974.51 5960.61 119.12 o 0 3 1 162.28 327.83 13.71 o 1 3 1 6180.97 5998.78 120.02 o 2 3 1 10886.69 10841.26 251.81 o 3 3 1 1290.48 1284.92 29.60 o 4 3 1 1061.19 1173.30 32.15 o 5 3 1 2393.50 2351.68 55.03 o 6 3 1 1754.18 1792.79 44.57 o 7 3 1 1689.31 1682.94 44.96 o 8 3 1 3964.32 3905.66 98.20 o 9 3 1 598.91 564.62 28.96 o 10 3 1 3550.20 3664.13 129.69 o 11 3 1 326.97 240.47 34.75 o 12 3 1 2329.47 2123.34 150.33 o 13 3 1 170.64 184.59 43.34 o 14 3 1 391.03 355.87 46.80 o 15 3 1 64.29 7.30 32.39 o 16 3 1 182.09 165.47 44.98 o -16 4 1 186.60 216.65 43.90 o -15 4 1 49.85 58.04 32.20 o -14 4 1 580.25 574.77 55.32 o -13 4 1 642.05 608.51 53.47 o -12 4 1 381.00 394.86 32.91 o -11 4 1 844.40 802.73 53.50 o -10 4 1 1965.65 1912.34 62.94 o -9 4 1 2481.20 2421.60 69.57 o -8 4 1 1526.19 1588.65 48.45 o -7 4 1 1988.01 1991.57 55.96 o -6 4 1 697.52 682.52 23.97 o -5 4 1 1281.46 1285.88 34.24 o -4 4 1 227.56 234.04 10.72 o -3 4 1 241.31 258.04 12.00 o -2 4 1 3129.63 2942.47 54.92 o -1 4 1 2037.96 2019.47 45.54 o 0 4 1 154.16 174.53 12.79 o 1 4 1 1968.91 2015.91 53.01 o 2 4 1 2823.74 2726.05 62.68 o 3 4 1 388.90 373.29 12.15 o 4 4 1 144.31 152.46 11.21 o 5 4 1 1324.38 1363.93 35.53 o 6 4 1 542.18 572.95 32.52 o 7 4 1 1901.10 1889.17 49.67 o 8 4 1 1416.68 1415.54 48.76 o 9 4 1 2521.70 2439.01 81.58 o 10 4 1 1960.74 1921.00 70.49 o 11 4 1 811.71 791.98 103.08 o 12 4 1 453.06 537.67 47.08 o 13 4 1 566.06 569.47 50.22 o 14 4 1 603.09 630.51 72.99 o 15 4 1 41.58 16.61 31.24 o 16 4 1 170.41 199.11 74.36 o -15 5 1 282.88 280.05 43.11 o -14 5 1 224.08 208.98 44.55 o -13 5 1 550.56 556.07 52.26 o -12 5 1 39.91 55.47 27.32 o -11 5 1 348.17 391.86 49.60 o -10 5 1 49.93 38.74 14.62 o -9 5 1 2338.30 2430.27 69.14 o -8 5 1 76.85 59.96 13.29 o -7 5 1 4934.91 5022.26 122.65 o -6 5 1 138.74 128.36 10.92 o -5 5 1 8313.34 8426.77 159.29 o -4 5 1 495.59 471.79 14.49 o -3 5 1 2396.86 2483.49 46.95 o -2 5 1 248.20 281.66 12.10 o -1 5 1 1921.76 2096.03 56.19 o 0 5 1 6016.95 6009.22 138.96 o 1 5 1 2117.58 2227.14 66.46 o 2 5 1 263.98 329.70 21.62 o 3 5 1 1829.46 1988.52 60.82 o 4 5 1 533.88 529.66 20.19 o 5 5 1 8156.46 8455.19 166.83 o 6 5 1 121.67 118.90 18.13 o 7 5 1 4945.09 4991.78 121.72 o 8 5 1 75.82 54.20 16.37 o 9 5 1 2303.16 2248.58 80.64 o 10 5 1 43.68 68.61 18.74 o 11 5 1 317.61 284.71 37.99 o 12 5 1 37.18 43.12 24.65 o 13 5 1 514.96 485.04 49.52 o 14 5 1 212.41 238.92 40.12 o 15 5 1 317.30 272.08 44.57 o -15 6 1 168.79 137.34 39.20 o -14 6 1 50.33 69.51 34.03 o -13 6 1 829.91 786.81 63.29 o -12 6 1 249.77 232.50 38.08 o -11 6 1 331.04 331.49 31.99 o -10 6 1 1021.15 965.23 61.60 o -9 6 1 1570.40 1584.04 63.83 o -8 6 1 944.57 887.14 35.57 o -7 6 1 533.06 516.38 26.20 o -6 6 1 1283.35 1379.41 37.44 o -5 6 1 469.54 451.87 16.21 o -4 6 1 475.98 451.03 15.97 o -3 6 1 1499.31 1605.73 33.75 o -2 6 1 1258.86 1288.25 31.50 o -1 6 1 190.26 251.20 12.78 o 0 6 1 1563.44 1614.79 64.66 o 1 6 1 237.71 311.90 29.68 o 2 6 1 1478.43 1498.93 44.16 o 3 6 1 1564.39 1666.60 59.72 o 4 6 1 596.53 597.61 25.96 o 5 6 1 418.97 403.73 16.17 o 6 6 1 1330.96 1310.93 41.78 o 7 6 1 543.47 584.50 33.81 o 8 6 1 899.90 941.50 60.20 o 9 6 1 1548.06 1530.72 62.11 o 10 6 1 944.01 985.74 48.36 o 11 6 1 353.32 402.26 32.74 o 12 6 1 294.69 237.31 37.76 o 13 6 1 818.57 832.26 63.16 o 14 6 1 53.55 79.75 34.35 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