#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181038 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211895.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_2211895_Fobs loop_ _publ_author_name 'Schottenfeld, Jodi' 'Rarig, Jr, Randy S.' 'Zubieta, Jon' 'LaDuca, Robert L.' _publ_section_title ; A non-centrosymmetric one-dimensional coordination polymer: catena[[(4,7-phenanthrolin-4-ium-\kN^7^)(thiocyanato-\kS)copper(I)]-\m-thiocyanato-\k^2^N:S] ; _journal_coeditor_code LH2274 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m278 _journal_page_last m280 _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 5.6662 _cell_length_b 10.1801 _cell_length_c 24.2927 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7504 _cod_data_source_file lh2274Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p212121 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.50 _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 2741.32 2945.84 60.24 o 4 0 0 2540.02 2677.60 77.33 o 6 0 0 266.19 211.00 44.06 o 1 1 0 16304.90 16802.52 326.30 o 2 1 0 632.03 667.55 20.68 o 3 1 0 3153.73 3207.74 51.84 o 4 1 0 491.45 509.76 24.21 o 5 1 0 86.86 81.73 22.10 o 6 1 0 187.74 234.56 34.63 o 7 1 0 639.14 583.83 71.63 o 0 2 0 29728.26 30028.99 178.56 o 1 2 0 9.69 7.86 12.17 o 2 2 0 25.05 16.60 8.62 o 3 2 0 6395.84 7034.88 87.71 o 4 2 0 439.33 483.25 24.57 o 5 2 0 7.92 18.97 24.88 o 6 2 0 2781.14 2878.19 78.83 o 7 2 0 272.86 210.40 54.85 o 1 3 0 467.91 338.71 51.38 o 2 3 0 257.85 270.08 32.91 o 3 3 0 1771.12 1697.46 68.33 o 4 3 0 3734.95 3644.92 117.19 o 5 3 0 1102.23 1093.96 88.11 o 6 3 0 1015.55 942.57 62.04 o 7 3 0 2417.54 2258.97 90.06 o 0 4 0 11138.21 10372.86 117.36 o 1 4 0 4158.03 4231.83 35.93 o 2 4 0 1.87 13.78 23.24 o 3 4 0 941.54 989.70 37.66 o 4 4 0 30.81 29.98 19.73 o 5 4 0 230.30 256.30 28.62 o 6 4 0 1556.84 1657.39 84.22 o 7 4 0 200.18 158.74 35.21 o 1 5 0 6293.56 6348.17 122.37 o 2 5 0 2964.35 2893.35 54.24 o 3 5 0 3581.43 3577.69 62.29 o 4 5 0 48.24 44.16 18.41 o 5 5 0 1.11 -4.99 27.69 o 6 5 0 569.03 512.88 50.80 o 0 6 0 3272.58 3080.48 35.02 o 1 6 0 5400.11 5578.79 47.60 o 2 6 0 223.18 270.21 17.87 o 3 6 0 1166.52 1076.64 50.09 o 4 6 0 2215.20 2117.56 51.42 o 5 6 0 231.00 278.55 38.25 o 6 6 0 115.82 165.06 31.34 o 1 7 0 2882.22 2886.74 37.24 o 2 7 0 239.36 253.30 16.96 o 3 7 0 2010.06 2052.14 45.16 o 4 7 0 1352.02 1338.79 44.34 o 5 7 0 194.91 201.43 29.13 o 6 7 0 277.17 236.00 34.92 o 0 8 0 1404.32 1488.32 36.36 o 1 8 0 1511.17 1603.08 31.26 o 2 8 0 367.79 399.44 21.22 o 3 8 0 44.66 37.30 14.78 o 4 8 0 1576.40 1569.83 43.62 o 5 8 0 1336.58 1294.61 53.72 o 1 9 0 303.80 311.22 21.79 o 2 9 0 659.75 634.47 32.70 o 3 9 0 529.64 529.72 26.02 o 4 9 0 1082.45 1009.63 34.18 o 5 9 0 232.26 239.13 33.63 o 0 10 0 26.66 -9.59 34.47 o 1 10 0 845.23 851.19 50.01 o 2 10 0 658.03 628.84 31.62 o 3 10 0 111.42 115.50 24.77 o 4 10 0 798.64 783.06 37.68 o 5 10 0 760.38 728.29 90.21 o 1 11 0 133.32 199.05 34.62 o 2 11 0 1038.53 1010.98 37.69 o 3 11 0 167.60 167.71 41.57 o 4 11 0 164.27 237.64 29.44 o 0 12 0 748.01 742.98 74.33 o 1 12 0 444.68 366.61 43.10 o 2 12 0 842.53 926.83 122.43 o 3 12 0 391.93 440.17 56.67 o 1 13 0 38.96 67.43 36.13 o 2 13 0 1852.12 1778.48 104.90 o 1 0 1 2586.69 2820.08 83.17 o 2 0 1 1375.63 1339.34 31.97 o 3 0 1 257.02 294.03 55.75 o 4 0 1 5004.84 5075.12 120.48 o 5 0 1 1582.99 1654.88 41.78 o 6 0 1 666.40 775.35 64.44 o -7 1 1 34.05 -24.88 56.35 o -6 1 1 1149.01 1087.97 52.45 o -5 1 1 2249.13 2370.61 69.89 o -4 1 1 1457.99 1441.32 51.57 o -3 1 1 70.93 77.62 11.84 o -2 1 1 944.11 942.48 22.06 o -1 1 1 2174.30 2110.21 53.08 o 0 1 1 39.27 34.59 3.67 o 1 1 1 2122.80 2071.65 30.87 o 2 1 1 823.24 800.31 22.42 o 3 1 1 117.07 175.41 27.11 o 4 1 1 1481.22 1433.50 45.92 o 5 1 1 2222.40 2207.01 46.21 o 6 1 1 1192.98 1204.53 79.12 o 7 1 1 31.29 38.96 56.94 o -7 2 1 171.14 101.30 58.74 o -6 2 1 331.71 341.48 39.10 o -5 2 1 1700.78 1664.28 68.95 o -4 2 1 717.36 732.04 39.24 o -3 2 1 1258.23 1335.68 32.96 o -2 2 1 6266.08 5274.73 616.96 o -1 2 1 6714.49 6931.44 117.25 o 0 2 1 4619.12 5006.44 25.36 o 1 2 1 6457.00 6635.56 50.02 o 2 2 1 6562.24 5520.50 594.13 o 3 2 1 1195.39 1289.43 28.88 o 4 2 1 683.90 663.98 35.77 o 5 2 1 1579.38 1561.38 51.30 o 6 2 1 298.11 350.96 55.45 o 7 2 1 164.73 223.88 62.64 o -7 3 1 97.35 147.65 29.97 o -6 3 1 251.37 222.72 37.09 o -5 3 1 1351.00 1396.02 53.93 o -4 3 1 594.33 641.34 34.89 o -3 3 1 609.51 544.34 38.77 o -2 3 1 2218.99 2229.98 55.56 o -1 3 1 5379.77 5322.18 106.16 o 0 3 1 12888.99 12623.30 221.07 o 1 3 1 5419.31 4916.93 348.83 o 2 3 1 1998.37 1951.43 30.81 o 3 3 1 775.33 704.42 23.69 o 4 3 1 592.55 636.70 26.97 o 5 3 1 1210.05 1237.82 49.07 o 6 3 1 229.54 243.90 36.60 o 7 3 1 112.21 37.46 60.84 o -7 4 1 246.90 227.30 32.11 o -6 4 1 1133.28 1108.49 40.01 o -5 4 1 684.73 652.31 44.93 o -4 4 1 55.01 61.84 21.15 o -3 4 1 775.51 831.88 36.83 o -2 4 1 8413.17 8147.22 61.88 o -1 4 1 1812.55 1594.36 97.34 o 0 4 1 16484.32 16765.89 173.63 o 1 4 1 1865.58 1794.39 41.78 o 2 4 1 8874.17 7317.81 575.41 o 3 4 1 762.15 770.63 35.92 o 4 4 1 28.18 59.75 23.08 o 5 4 1 733.46 806.59 61.29 o 6 4 1 1112.11 861.36 78.22 o 7 4 1 218.64 226.12 36.03 o -6 5 1 2306.05 2319.15 55.60 o -5 5 1 1495.59 1411.33 58.92 o -4 5 1 335.93 373.78 38.49 o -3 5 1 951.94 972.89 41.40 o -2 5 1 752.61 733.46 23.73 o -1 5 1 5821.23 5223.72 219.52 o 0 5 1 8.79 0.69 5.71 o 1 5 1 5935.64 5958.31 54.91 o 2 5 1 740.52 779.58 27.90 o 3 5 1 1050.62 1094.79 34.02 o 4 5 1 424.51 416.77 35.51 o 5 5 1 1317.27 1236.63 44.02 o 6 5 1 2422.26 2588.89 116.29 o -6 6 1 437.66 457.44 44.43 o -5 6 1 1985.86 1896.93 48.38 o -4 6 1 178.52 187.99 23.45 o -3 6 1 1114.87 1199.62 45.55 o -2 6 1 1023.89 980.12 22.90 o -1 6 1 55.37 56.05 8.09 o 0 6 1 5491.49 5597.60 49.73 o 1 6 1 127.79 143.95 10.86 o 2 6 1 1133.81 1133.18 42.60 o 3 6 1 910.36 951.01 34.87 o 4 6 1 113.02 117.67 24.84 o 5 6 1 2198.47 2454.32 108.79 o 6 6 1 348.56 282.03 58.14 o -6 7 1 462.54 543.20 47.37 o -5 7 1 1259.86 1256.34 42.85 o -4 7 1 201.56 242.06 21.50 o -3 7 1 1472.19 1506.25 30.54 o -2 7 1 1965.87 1884.73 38.16 o -1 7 1 1502.53 1476.85 28.65 o 0 7 1 1950.36 1980.24 28.19 o 1 7 1 1626.32 1586.57 29.06 o 2 7 1 1924.01 1917.00 69.31 o 3 7 1 1301.41 1340.54 41.28 o 4 7 1 114.64 107.28 27.49 o 5 7 1 1141.64 1206.93 85.42 o 6 7 1 446.50 416.74 39.73 o -5 8 1 316.29 331.02 32.91 o -4 8 1 1495.57 1416.86 36.89 o -3 8 1 1184.65 1150.23 28.70 o -2 8 1 1414.46 1381.59 31.66 o -1 8 1 2417.69 2398.18 38.58 o 0 8 1 1607.92 1640.99 31.84 o 1 8 1 2240.25 2285.19 45.72 o 2 8 1 1658.21 1672.88 33.61 o 3 8 1 1064.52 991.93 39.25 o 4 8 1 1351.65 1313.68 46.89 o 5 8 1 311.56 352.74 34.38 o -5 9 1 429.93 415.77 61.83 o -4 9 1 726.01 722.09 35.91 o -3 9 1 34.10 64.50 18.25 o -2 9 1 394.91 401.45 22.30 o -1 9 1 675.63 718.01 28.96 o 0 9 1 3891.98 3726.88 127.83 o 1 9 1 779.58 838.64 30.43 o 2 9 1 386.84 397.42 21.89 o 3 9 1 59.96 73.36 17.44 o 4 9 1 695.38 653.57 34.36 o 5 9 1 354.90 465.45 38.71 o -5 10 1 332.52 341.67 69.53 o -4 10 1 101.79 88.81 24.72 o -3 10 1 444.06 488.85 30.54 o -2 10 1 1172.10 1206.72 38.07 o -1 10 1 3276.43 3205.32 146.86 o 0 10 1 364.27 483.87 39.82 o 1 10 1 3149.03 2994.60 79.05 o 2 10 1 1220.29 1272.30 38.46 o 3 10 1 444.42 424.35 24.32 o 4 10 1 140.00 177.65 37.86 o 5 10 1 291.20 243.66 67.13 o -4 11 1 459.70 483.05 33.54 o -3 11 1 474.22 506.19 42.05 o -2 11 1 377.75 414.52 27.98 o -1 11 1 432.08 510.41 43.44 o 0 11 1 726.53 736.37 48.63 o 1 11 1 434.53 512.24 44.89 o 2 11 1 356.12 369.03 40.58 o 3 11 1 553.91 620.44 34.11 o 4 11 1 341.89 286.50 30.03 o -3 12 1 241.31 260.68 28.98 o -2 12 1 241.37 176.99 38.08 o -1 12 1 78.85 52.67 35.37 o 0 12 1 204.08 207.20 37.93 o 1 12 1 75.59 56.13 35.82 o 2 12 1 267.56 251.49 41.80 o 3 12 1 166.55 143.81 26.94 o -2 13 1 244.70 303.01 59.94 o -1 13 1 76.51 11.94 36.83 o 0 13 1 64.67 42.94 47.05 o 1 13 1 109.63 166.93 73.43 o 2 13 1 251.83 263.74 61.14 o 0 0 2 3628.48 3426.58 41.66 o 1 0 2 2070.42 2135.92 37.77 o 2 0 2 586.96 572.71 25.24 o 3 0 2 1833.23 1786.56 40.55 o 4 0 2 4280.57 4256.63 73.86 o 5 0 2 106.51 104.98 20.09 o 6 0 2 133.80 119.92 28.15 o -7 1 2 22.39 -36.56 53.95 o -6 1 2 3207.86 3140.90 73.71 o -5 1 2 2470.20 2538.51 49.66 o -4 1 2 1310.22 1342.91 28.58 o -3 1 2 3187.01 3250.68 75.44 o -2 1 2 1114.28 1149.42 76.78 o -1 1 2 1187.22 1214.20 15.06 o 0 1 2 4697.40 4878.53 49.26 o 1 1 2 1331.24 1302.53 18.16 o 2 1 2 1129.14 1251.53 21.45 o 3 1 2 3256.98 3119.38 42.47 o 4 1 2 1455.36 1463.70 29.95 o 5 1 2 2488.90 2559.27 53.77 o 6 1 2 3154.99 3400.50 109.99 o 7 1 2 22.20 -55.45 60.84 o -7 2 2 1555.54 1401.14 92.01 o -6 2 2 319.32 285.47 25.89 o -5 2 2 330.85 350.60 33.26 o -4 2 2 1358.87 1393.47 56.98 o -3 2 2 1504.98 1468.92 37.94 o -2 2 2 500.82 596.97 29.81 o -1 2 2 11836.66 11820.30 53.87 o 0 2 2 536.14 558.30 13.63 o 1 2 2 11071.61 11345.41 80.47 o 2 2 2 545.12 571.86 36.33 o 3 2 2 1847.32 1793.08 27.48 o 4 2 2 1310.80 1275.85 29.27 o 5 2 2 375.51 414.90 35.29 o 7 2 2 1804.40 1739.81 106.10 o -7 3 2 467.55 427.25 54.16 o -6 3 2 2010.06 1994.08 48.71 o -5 3 2 117.32 147.46 27.85 o -4 3 2 606.83 692.77 56.33 o -3 3 2 2784.71 2818.37 44.40 o -2 3 2 378.21 382.47 18.57 o -1 3 2 1613.73 1655.80 22.64 o 0 3 2 8853.25 8674.22 70.46 o 1 3 2 1414.52 1440.53 26.18 o 2 3 2 370.73 380.36 19.64 o 3 3 2 2868.44 2809.23 41.90 o 4 3 2 741.52 671.29 50.95 o 5 3 2 130.94 153.08 27.12 o 7 3 2 477.99 484.63 70.43 o -7 4 2 1692.07 1607.77 51.77 o -6 4 2 714.45 768.21 36.77 o -5 4 2 163.46 155.25 20.95 o -4 4 2 381.52 386.88 28.27 o -3 4 2 2231.41 2216.64 39.24 o -2 4 2 2174.57 2209.58 34.74 o -1 4 2 1863.27 1699.42 22.32 o 0 4 2 1891.87 2044.68 21.60 o 1 4 2 1739.08 1558.59 28.52 o 2 4 2 2153.53 1931.25 188.55 o 3 4 2 2008.90 2009.93 50.45 o 4 4 2 313.66 361.82 31.40 o 5 4 2 189.02 137.69 27.63 o 7 4 2 1780.74 1669.98 104.60 o -6 5 2 772.32 735.17 37.75 o -5 5 2 481.92 572.82 31.55 o -4 5 2 1440.63 1423.01 32.55 o -3 5 2 1520.61 1522.17 27.81 o -2 5 2 2541.89 2469.71 30.87 o -1 5 2 750.49 679.73 26.92 o 0 5 2 2510.60 2277.24 27.66 o 1 5 2 744.01 722.40 41.36 o 2 5 2 2415.49 2341.15 34.06 o 3 5 2 1518.01 1578.03 48.69 o 4 5 2 1237.55 1287.99 64.44 o 5 5 2 479.13 564.05 59.34 o 6 5 2 729.45 749.57 74.03 o -6 6 2 185.98 192.40 28.52 o -5 6 2 95.24 84.96 21.94 o -4 6 2 825.06 740.71 37.39 o -3 6 2 2909.69 2882.70 41.76 o -2 6 2 1752.00 1708.02 27.71 o -1 6 2 2483.63 2439.49 30.74 o 0 6 2 106.88 84.54 9.05 o 1 6 2 2523.49 2507.01 39.18 o 2 6 2 1858.53 1708.54 72.08 o 3 6 2 2527.27 2497.12 60.66 o 4 6 2 918.82 847.58 59.94 o 5 6 2 62.71 89.91 40.76 o 6 6 2 212.40 107.30 56.94 o -6 7 2 151.69 169.28 47.59 o -5 7 2 792.46 799.09 36.45 o -4 7 2 547.56 552.47 26.27 o -3 7 2 66.20 74.13 15.10 o -2 7 2 355.68 355.66 17.35 o -1 7 2 2410.38 2453.16 32.39 o 0 7 2 804.30 790.60 22.00 o 1 7 2 2584.74 2691.21 48.37 o 2 7 2 401.48 419.44 34.63 o 3 7 2 38.50 54.59 33.12 o 4 7 2 503.43 496.88 39.43 o 5 7 2 851.34 854.38 72.08 o 6 7 2 107.78 207.10 61.44 o -5 8 2 493.62 499.93 36.21 o -4 8 2 765.12 763.83 30.15 o -3 8 2 483.48 503.73 22.30 o -2 8 2 688.65 732.88 29.06 o -1 8 2 573.80 595.63 23.07 o 0 8 2 2257.09 2263.86 58.03 o 1 8 2 471.49 499.00 28.92 o 2 8 2 849.97 844.59 34.94 o 3 8 2 424.38 496.16 32.11 o 4 8 2 844.21 896.74 80.62 o 5 8 2 469.90 422.59 63.54 o -5 9 2 1284.84 1245.72 65.38 o -4 9 2 757.54 740.13 44.25 o -3 9 2 142.95 101.55 26.83 o -2 9 2 19.10 27.85 14.48 o -1 9 2 1285.57 1327.82 35.49 o 0 9 2 4.82 18.01 26.97 o 1 9 2 1369.71 1349.63 34.79 o 2 9 2 41.83 47.55 15.00 o 3 9 2 200.23 195.33 24.54 o 4 9 2 731.83 710.37 35.38 o 5 9 2 1177.40 1129.25 51.31 o -4 10 2 114.02 94.76 36.93 o -3 10 2 475.82 511.31 60.18 o -2 10 2 972.69 896.67 33.70 o -1 10 2 74.34 108.27 30.27 o 0 10 2 133.88 130.19 28.72 o 1 10 2 118.77 115.00 64.14 o 2 10 2 853.72 784.95 46.76 o 3 10 2 517.86 537.09 27.15 o 4 10 2 84.46 86.73 24.45 o 5 10 2 269.44 377.93 72.83 o -4 11 2 427.30 457.42 45.35 o -3 11 2 37.27 46.67 22.88 o -2 11 2 309.54 308.97 26.33 o -1 11 2 334.19 476.28 42.91 o 0 11 2 1.07 50.25 27.96 o 1 11 2 323.46 377.63 90.66 o 2 11 2 372.84 400.14 129.62 o 3 11 2 68.13 69.32 22.96 o 4 11 2 418.72 435.76 37.38 o -3 12 2 165.97 124.34 42.39 o -2 12 2 416.76 415.50 45.40 o -1 12 2 157.53 193.51 37.22 o 0 12 2 61.80 13.26 33.81 o 1 12 2 190.88 150.98 41.36 o 2 12 2 407.64 347.58 39.80 o 3 12 2 166.55 115.99 54.55 o -2 13 2 466.69 386.03 68.33 o -1 13 2 215.07 161.54 55.75 o 0 13 2 98.97 150.51 89.16 o 1 13 2 289.13 272.97 47.65 o 1 0 3 12287.24 12239.52 101.23 o 2 0 3 3750.73 4112.38 35.91 o 3 0 3 86.05 73.62 13.54 o 4 0 3 259.76 293.24 21.59 o 5 0 3 962.47 962.43 30.25 o 6 0 3 0.36 56.39 27.43 o -7 1 3 108.81 167.84 57.84 o -6 1 3 3422.29 3390.28 61.90 o -5 1 3 32.97 18.14 16.51 o -4 1 3 2147.09 2214.31 74.65 o -3 1 3 21.51 47.02 14.56 o -2 1 3 11991.30 12006.67 57.46 o -1 1 3 4291.83 4317.57 26.85 o 0 1 3 45.47 77.84 5.96 o 1 1 3 4470.34 4254.24 68.66 o 2 1 3 11902.88 12063.38 128.40 o 3 1 3 16.94 -3.87 12.50 o 4 1 3 2013.37 2048.91 27.76 o 5 1 3 23.48 15.70 17.65 o 6 1 3 3283.46 3348.95 110.59 o -7 2 3 604.66 487.03 64.74 o -6 2 3 18.23 9.28 21.83 o -5 2 3 3313.25 3122.57 51.26 o -4 2 3 473.23 500.46 26.85 o -3 2 3 2012.44 2070.14 36.45 o -2 2 3 299.19 325.29 13.55 o -1 2 3 3200.32 3106.94 60.85 o 0 2 3 4344.39 4394.01 59.26 o 1 2 3 3147.35 3076.00 52.95 o 2 2 3 327.23 345.83 17.09 o 3 2 3 2064.41 2120.74 23.01 o 4 2 3 554.08 592.07 21.42 o 5 2 3 2700.83 2764.22 92.91 o 6 2 3 9.72 71.63 42.86 o 7 2 3 603.47 686.33 76.43 o -7 3 3 31.03 83.83 29.29 o -6 3 3 1254.11 1293.81 51.82 o -5 3 3 1066.54 1021.08 34.08 o -4 3 3 1175.65 1237.09 49.61 o -3 3 3 2463.93 2595.14 42.61 o -2 3 3 5770.49 5646.03 49.64 o -1 3 3 82.86 105.10 10.75 o 0 3 3 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