#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233880.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_2233880_Fobs loop_ _publ_author_name 'Chen, Xing-Shun' 'Zhang, Jing-Jing' 'Duan, Tai-Ke' 'Chen, Qun' 'Zhang, Qian-Feng' _publ_section_title ; Chloridobis(1,2,3,4-tetrahydro-1,4,6,11-tetraazanaphthacene-\kN^6^)copper(I) ; _journal_coeditor_code HY2514 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m297 _journal_volume 68 _journal_year 2012 _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 118.492 _cell_angle_gamma 90.000 _cell_length_a 16.9869 _cell_length_b 11.6056 _cell_length_c 14.4866 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.7712 _[local]_cod_data_source_file hy2514Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.97 _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 31361.58 40165.07 1668.83 o 4 0 0 10800.33 13343.06 558.17 o 6 0 0 6804.23 8238.24 406.82 o 8 0 0 36560.20 46597.20 1952.69 o 10 0 0 737.25 780.94 36.79 o 12 0 0 5615.34 6341.63 274.88 o 14 0 0 2725.39 3009.30 139.77 o 16 0 0 1703.41 1772.04 91.63 o 18 0 0 1328.66 1380.66 78.23 o 3 1 0 43.68 17.86 3.18 o 5 1 0 181.66 182.67 8.38 o 7 1 0 1013.40 1500.16 49.62 o 9 1 0 1542.03 2005.94 68.75 o 11 1 0 602.91 703.42 23.48 o 13 1 0 153.39 163.50 14.73 o 15 1 0 2.70 8.88 20.44 o 17 1 0 240.69 220.79 20.50 o 19 1 0 4.13 12.95 14.62 o 0 2 0 9691.65 9770.17 275.88 o 2 2 0 112205.40 104801.37 4274.79 o 4 2 0 863.42 1007.15 26.12 o 6 2 0 6063.99 6502.59 155.12 o 10 2 0 8238.45 9202.43 219.43 o 12 2 0 959.47 1076.15 31.97 o 14 2 0 993.63 1040.26 41.39 o 16 2 0 995.76 1011.87 42.58 o 18 2 0 375.17 381.86 26.70 o 1 3 0 41176.36 45428.74 813.88 o 3 3 0 29571.43 31482.82 565.55 o 5 3 0 2429.54 2462.10 60.84 o 7 3 0 126.08 193.01 9.38 o 9 3 0 1982.18 2306.97 59.09 o 11 3 0 178.15 160.75 10.29 o 13 3 0 65.61 68.13 11.85 o 15 3 0 762.81 690.52 42.35 o 17 3 0 130.36 120.85 20.66 o 0 4 0 5064.87 5064.93 146.39 o 2 4 0 7368.77 8601.09 156.23 o 4 4 0 11657.28 11252.93 203.72 o 6 4 0 2467.67 3230.42 67.50 o 8 4 0 3619.76 3646.83 90.06 o 10 4 0 2443.10 2572.38 66.17 o 12 4 0 2770.19 2979.57 117.72 o 14 4 0 752.99 729.49 39.51 o 16 4 0 369.19 417.73 26.40 o 18 4 0 64.22 46.78 21.57 o 1 5 0 9723.00 10132.58 200.32 o 3 5 0 6274.47 6667.57 122.38 o 5 5 0 1445.58 1233.38 25.22 o 7 5 0 1020.87 962.10 26.78 o 9 5 0 891.94 786.88 31.60 o 11 5 0 2476.62 2430.96 64.11 o 13 5 0 2462.10 2172.85 69.85 o 15 5 0 162.74 173.11 24.47 o 17 5 0 71.68 28.73 23.05 o 0 6 0 14973.42 16691.28 473.15 o 2 6 0 7095.03 6904.26 169.00 o 4 6 0 9948.10 11852.33 239.44 o 6 6 0 6782.99 6547.02 120.72 o 8 6 0 5492.22 5291.67 112.21 o 10 6 0 2439.93 2340.51 66.10 o 12 6 0 680.82 616.82 29.17 o 14 6 0 801.09 907.40 38.12 o 16 6 0 375.93 366.97 37.70 o 1 7 0 3.56 -3.71 3.71 o 3 7 0 3326.40 3741.56 71.38 o 5 7 0 509.62 509.83 13.26 o 7 7 0 191.03 158.31 10.65 o 9 7 0 40.04 36.79 8.10 o 11 7 0 190.29 133.73 11.53 o 13 7 0 209.94 238.93 23.32 o 15 7 0 208.37 186.59 18.80 o 17 7 0 14.04 13.51 22.71 o 0 8 0 258.08 178.35 13.89 o 2 8 0 57.22 74.47 7.05 o 4 8 0 3787.63 4219.60 108.45 o 6 8 0 314.36 300.13 14.69 o 8 8 0 54.41 39.92 8.38 o 10 8 0 68.65 56.60 14.33 o 12 8 0 2.40 -0.55 8.57 o 14 8 0 25.91 4.16 12.63 o 16 8 0 69.24 82.32 27.36 o 1 9 0 1015.05 1005.41 27.25 o 3 9 0 2218.18 2251.12 88.25 o 5 9 0 8.03 1.78 7.31 o 7 9 0 117.64 114.06 16.77 o 9 9 0 2325.45 2281.44 62.64 o 11 9 0 282.37 378.82 20.38 o 13 9 0 135.86 131.48 18.47 o 15 9 0 267.95 250.29 23.06 o 0 10 0 1123.59 1168.36 50.87 o 2 10 0 2216.45 2290.28 53.76 o 4 10 0 565.61 579.64 24.75 o 6 10 0 1881.50 1916.47 66.29 o 8 10 0 182.12 182.13 18.19 o 10 10 0 221.39 259.67 17.25 o 12 10 0 109.34 91.83 16.41 o 14 10 0 26.83 45.35 16.37 o 1 11 0 2319.93 2491.64 59.39 o 3 11 0 1140.54 1153.39 32.03 o 5 11 0 496.78 546.02 36.79 o 7 11 0 533.99 666.74 33.88 o 9 11 0 9.26 -2.48 13.25 o 11 11 0 520.35 527.29 31.47 o 13 11 0 208.28 207.33 32.36 o 0 12 0 1760.28 1863.56 66.78 o 2 12 0 394.89 411.01 18.11 o 4 12 0 203.69 197.42 19.70 o 6 12 0 230.00 286.81 23.43 o 8 12 0 2086.37 2114.31 130.57 o 10 12 0 407.79 449.27 30.02 o 1 13 0 564.22 571.39 22.13 o 3 13 0 10.83 9.64 11.33 o 5 13 0 270.56 324.45 25.77 o 7 13 0 127.28 143.19 19.32 o 9 13 0 186.15 174.42 24.64 o 0 14 0 546.39 583.98 33.37 o 2 14 0 65.52 72.32 14.97 o 4 14 0 21.99 31.55 16.02 o 6 14 0 4.44 -1.93 14.79 o 1 15 0 432.23 449.53 27.20 o -19 1 1 717.10 744.74 66.08 o -17 1 1 1005.38 1079.21 44.95 o -15 1 1 1264.45 1358.03 51.38 o -13 1 1 1455.68 1641.52 57.73 o -11 1 1 1084.12 1064.75 35.48 o -9 1 1 360.55 232.61 9.05 o -7 1 1 5618.98 6431.47 187.13 o -5 1 1 17896.24 20168.86 472.17 o -3 1 1 11112.36 12541.13 355.72 o -1 1 1 10235.69 11642.77 452.35 o 1 1 1 41983.75 44193.75 1797.71 o 3 1 1 7591.21 8081.21 214.95 o 5 1 1 13660.12 15508.67 311.71 o 7 1 1 22536.61 26407.13 529.84 o 9 1 1 11773.53 14191.79 286.56 o 11 1 1 1501.83 1627.40 67.16 o 13 1 1 1320.51 1432.69 52.87 o 15 1 1 552.89 578.43 29.66 o 17 1 1 208.93 233.02 21.10 o -18 2 1 5.97 12.93 11.78 o -16 2 1 2.17 1.73 10.12 o -14 2 1 24.44 27.02 11.30 o -12 2 1 477.08 593.00 32.46 o -10 2 1 3532.43 3972.13 97.51 o -8 2 1 2620.84 2854.23 70.53 o -6 2 1 811.90 884.95 23.97 o -4 2 1 14118.34 15263.67 358.54 o -2 2 1 126.20 65.30 13.20 o 0 2 1 592.99 678.24 17.49 o 2 2 1 3807.79 3604.64 56.07 o 4 2 1 155.78 183.91 6.33 o 6 2 1 3148.98 4174.02 86.26 o 8 2 1 529.37 702.86 17.80 o 10 2 1 4.23 9.69 5.55 o 12 2 1 4.75 -5.18 7.70 o 14 2 1 1241.38 1172.45 53.82 o 16 2 1 59.28 88.09 22.94 o 18 2 1 154.99 139.34 19.03 o -19 3 1 151.12 204.93 39.46 o -17 3 1 233.93 238.55 19.99 o -15 3 1 246.72 229.72 18.25 o -13 3 1 695.71 726.59 54.92 o -11 3 1 2094.83 2291.55 59.46 o -9 3 1 2587.41 2601.76 65.76 o -7 3 1 1081.69 1248.01 33.46 o -5 3 1 7355.74 7432.71 211.89 o -3 3 1 90859.29 89171.24 1779.41 o -1 3 1 12748.74 12946.23 232.52 o 1 3 1 69133.53 77561.41 1390.73 o 3 3 1 989.76 913.03 18.31 o 5 3 1 7453.80 8042.01 210.67 o 7 3 1 2024.71 1911.42 33.57 o 9 3 1 39.82 23.06 5.83 o 11 3 1 2882.74 2864.62 91.28 o 13 3 1 589.78 526.60 31.91 o 15 3 1 368.73 320.63 36.50 o 17 3 1 40.51 53.03 16.41 o -18 4 1 204.23 231.28 21.35 o -16 4 1 306.92 315.60 21.87 o -14 4 1 24.29 28.04 10.28 o -12 4 1 34.94 31.81 7.84 o -10 4 1 675.90 617.21 20.76 o -8 4 1 2347.90 2129.37 71.29 o -6 4 1 590.90 476.91 15.56 o -4 4 1 18111.34 18572.39 371.20 o -2 4 1 5230.53 5871.54 107.17 o 0 4 1 1285.15 1320.06 38.21 o 2 4 1 5841.59 6058.11 101.34 o 4 4 1 15315.62 17143.57 309.61 o 6 4 1 2734.78 2522.28 53.60 o 8 4 1 2030.55 1999.36 52.21 o 10 4 1 2939.42 3018.54 77.17 o 12 4 1 126.81 193.91 17.39 o 14 4 1 1065.55 904.86 39.05 o 16 4 1 113.88 137.73 20.15 o 18 4 1 12.43 -2.04 20.21 o -17 5 1 180.24 223.32 40.02 o -15 5 1 1038.35 1084.96 44.26 o -13 5 1 3784.10 3828.14 97.33 o -11 5 1 3049.51 2822.65 73.03 o -9 5 1 3643.35 3492.09 87.45 o -7 5 1 23098.41 23686.07 482.72 o -5 5 1 19384.20 19821.93 396.60 o -3 5 1 8810.51 8224.48 149.96 o -1 5 1 8142.79 7879.45 131.86 o 1 5 1 19705.00 20855.15 652.10 o 5 5 1 4766.95 3819.55 71.39 o 7 5 1 2124.09 1935.49 43.85 o 9 5 1 3784.20 3849.56 107.52 o 11 5 1 1157.71 1183.14 35.78 o 13 5 1 2697.46 2552.97 83.39 o 15 5 1 715.88 673.64 49.05 o 17 5 1 365.13 410.79 40.65 o -18 6 1 120.56 126.26 29.75 o -16 6 1 35.41 22.14 20.78 o -14 6 1 48.96 42.79 9.02 o -12 6 1 642.18 575.99 33.24 o -10 6 1 395.54 346.97 13.43 o -8 6 1 4.91 -3.91 4.56 o -6 6 1 9949.83 10412.06 189.64 o -4 6 1 5535.23 6163.21 126.34 o -2 6 1 2612.82 2870.16 72.09 o 0 6 1 14.27 8.45 4.98 o 2 6 1 13.98 25.84 5.06 o 4 6 1 1106.51 1332.60 27.37 o 6 6 1 938.39 971.65 24.79 o 8 6 1 1813.94 1702.25 40.13 o 10 6 1 8.51 -6.40 7.08 o 12 6 1 1418.35 1189.66 36.38 o 14 6 1 142.80 145.74 18.68 o 16 6 1 14.63 -10.90 19.64 o -17 7 1 493.64 429.64 40.76 o -15 7 1 629.75 587.60 24.26 o -13 7 1 743.59 694.46 36.89 o -11 7 1 1727.65 1585.13 49.68 o -9 7 1 1292.19 1117.78 28.84 o -7 7 1 480.90 479.65 15.45 o -5 7 1 1634.65 1776.24 40.10 o -3 7 1 1540.03 1507.65 39.09 o -1 7 1 2961.53 2932.29 63.60 o 1 7 1 489.72 431.35 12.83 o 3 7 1 5119.20 4894.88 92.18 o 5 7 1 37.29 39.24 8.31 o 7 7 1 3162.44 3007.20 92.90 o 9 7 1 918.32 831.27 39.97 o 11 7 1 404.78 374.18 18.06 o 13 7 1 40.88 32.80 12.60 o 15 7 1 450.81 349.82 37.13 o -16 8 1 262.94 258.48 22.69 o -14 8 1 558.61 519.36 38.59 o -12 8 1 195.24 226.10 15.77 o -10 8 1 292.41 344.25 17.15 o -8 8 1 2327.44 2444.74 64.61 o -6 8 1 756.96 759.40 39.80 o -4 8 1 2588.85 2640.03 57.86 o -2 8 1 742.24 727.91 20.87 o 0 8 1 514.04 494.76 14.47 o 2 8 1 905.87 1071.56 28.05 o 4 8 1 40.48 49.19 6.02 o 6 8 1 145.72 141.46 14.51 o 8 8 1 379.23 350.09 17.20 o 10 8 1 1659.57 1414.12 67.86 o 12 8 1 5.32 -2.74 10.88 o 14 8 1 39.24 45.57 14.58 o -15 9 1 11.76 2.10 13.72 o -13 9 1 112.71 104.65 13.12 o -11 9 1 208.43 258.63 23.07 o -9 9 1 51.33 48.94 19.67 o -7 9 1 2957.32 2973.80 77.24 o -5 9 1 200.52 237.05 46.67 o -3 9 1 2029.91 2156.08 50.07 o -1 9 1 19.34 18.02 7.19 o 1 9 1 48.07 72.61 7.91 o 3 9 1 4.03 11.37 5.91 o 5 9 1 3513.08 3631.65 92.73 o 7 9 1 2.27 4.81 8.15 o 9 9 1 6.60 3.19 8.89 o 11 9 1 28.43 12.19 17.60 o 13 9 1 118.06 117.80 18.16 o -14 10 1 415.10 492.20 42.69 o -12 10 1 572.97 598.16 31.87 o -10 10 1 1028.84 1169.06 46.88 o -8 10 1 812.91 917.84 39.01 o -6 10 1 1121.63 1110.32 80.39 o -4 10 1 1128.59 1069.82 65.85 o -2 10 1 3715.84 3612.40 79.74 o 0 10 1 382.18 362.78 15.67 o 2 10 1 1476.27 1534.67 38.80 o 4 10 1 2540.65 2451.70 107.42 o 6 10 1 1277.54 1307.84 50.00 o 8 10 1 944.89 936.27 32.97 o 10 10 1 365.95 441.74 26.83 o 12 10 1 686.64 693.55 36.21 o -13 11 1 228.41 236.41 22.14 o -11 11 1 59.10 72.59 15.49 o -9 11 1 15.04 -8.10 12.43 o -7 11 1 1188.10 1254.61 64.83 o -5 11 1 382.93 435.21 36.45 o -3 11 1 117.64 105.93 10.77 o -1 11 1 2200.67 2283.42 54.51 o 1 11 1 1934.29 2190.89 52.84 o 3 11 1 1537.66 1553.49 62.57 o 5 11 1 466.21 513.88 28.90 o 7 11 1 760.22 747.99 46.32 o 9 11 1 1.27 11.11 13.36 o 11 11 1 202.66 251.38 33.84 o -12 12 1 162.99 202.29 22.74 o -10 12 1 69.59 33.94 18.05 o -8 12 1 343.72 298.06 37.13 o -6 12 1 32.00 23.95 27.31 o -4 12 1 639.73 671.27 34.12 o -2 12 1 24.27 33.21 9.20 o 0 12 1 553.28 622.91 22.62 o 2 12 1 27.71 23.86 11.57 o 4 12 1 24.57 46.66 13.80 o 6 12 1 573.77 594.53 40.02 o 8 12 1 89.93 108.56 18.22 o 10 12 1 20.56 29.97 23.62 o -9 13 1 287.63 316.78 27.01 o -7 13 1 8.92 -0.44 13.61 o -5 13 1 31.74 41.92 16.08 o -3 13 1 263.53 238.89 19.96 o -1 13 1 84.12 106.71 12.83 o 1 13 1 39.03 44.80 10.52 o 3 13 1 30.83 14.18 25.96 o 5 13 1 11.86 25.12 14.70 o 7 13 1 30.85 41.38 16.12 o 9 13 1 137.79 118.31 28.39 o -6 14 1 39.08 45.13 34.80 o -4 14 1 257.91 320.71 25.78 o -2 14 1 843.06 922.57 36.75 o 0 14 1 181.63 194.89 14.85 o 2 14 1 346.65 379.73 27.95 o 4 14 1 107.16 180.51 30.20 o 6 14 1 4.79 -1.43 15.79 o -1 15 1 37.94 37.86 16.85 o -20 0 2 286.70 367.08 38.38 o -18 0 2 915.52 1092.72 64.38 o -16 0 2 1628.97 1773.86 90.49 o -14 0 2 6129.65 6540.67 284.31 o -12 0 2 1814.74 2105.29 98.67 o -10 0 2 3713.72 3760.83 164.86 o -8 0 2 11572.37 14221.46 590.59 o -6 0 2 38315.48 39473.68 1215.86 o -4 0 2 17058.83 20418.42 841.57 o -2 0 2 14602.43 16415.94 637.99 o 0 0 2 1925.80 2501.77 100.82 o 2 0 2 56143.63 57657.88 1631.75 o 4 0 2 31281.73 35920.92 1017.93 o 6 0 2 7597.99 7326.75 437.31 o 8 0 2 6689.13 7196.35 497.31 o 10 0 2 5591.00 5862.15 254.33 o 12 0 2 759.40 855.76 50.53 o 14 0 2 52.45 66.42 19.19 o 16 0 2 407.68 482.89 40.08 o 18 0 2 528.24 567.25 48.14 o -19 1 2 13.53 2.69 22.31 o -17 1 2 8.90 0.97 10.72 o -15 1 2 266.78 268.09 18.93 o -13 1 2 66.11 60.73 10.43 o -11 1 2 88.50 82.50 6.97 o -9 1 2 705.71 860.01 25.68 o -7 1 2 3342.00 3630.24 98.05 o -5 1 2 3465.41 3734.54 91.19 o -3 1 2 34456.66 36051.76 1020.97 o -1 1 2 1979.43 1834.39 40.56 o 1 1 2 2433.75 2916.55 53.75 o 3 1 2 1312.22 1321.58 28.60 o 5 1 2 4217.20 4972.53 102.04 o 9 1 2 1043.11 1074.97 38.07 o 11 1 2 12.58 7.20 7.95 o 13 1 2 157.60 206.42 23.73 o 15 1 2 1753.22 1788.49 65.99 o 17 1 2 3.88 -9.47 14.99 o -20 2 2 249.10 264.96 35.14 o -18 2 2 139.40 134.96 17.77 o -16 2 2 1096.93 1109.08 45.76 o -14 2 2 292.40 314.02 19.54 o -12 2 2 1155.79 1109.19 69.23 o -10 2 2 1845.36 2136.69 77.92 o -8 2 2 4312.55 4031.71 98.04 o -6 2 2 368.09 374.90 13.33 o -4 2 2 38.27 86.92 9.37 o -2 2 2 5139.63 5257.57 121.04 o 0 2 2 225.62 153.17 6.93 o 2 2 2 7794.83 7937.13 143.97 o 4 2 2 7775.60 7855.27 159.48 o 6 2 2 2896.58 3367.74 70.54 o 8 2 2 1173.64 1088.30 36.69 o 10 2 2 725.75 734.27 26.28 o 12 2 2 441.23 448.66 24.09 o 14 2 2 345.72 394.43 24.43 o 16 2 2 71.11 97.31 16.75 o -19 3 2 43.35 49.82 14.82 o -17 3 2 110.56 117.54 15.61 o -15 3 2 55.50 59.45 11.82 o -13 3 2 303.13 294.46 30.33 o -11 3 2 22.96 20.04 5.85 o -9 3 2 59.31 39.28 5.42 o -7 3 2 583.44 631.55 18.98 o -5 3 2 905.31 1179.84 37.68 o -3 3 2 754.79 926.91 24.21 o -1 3 2 3343.86 4015.64 74.01 o 1 3 2 4807.95 5308.22 123.43 o 3 3 2 11.63 7.73 1.71 o 5 3 2 4663.12 4866.11 82.07 o 7 3 2 138.01 96.84 6.45 o 9 3 2 258.79 271.75 15.00 o 11 3 2 39.17 49.77 8.38 o 13 3 2 289.92 213.63 17.65 o 15 3 2 61.20 69.48 14.92 o 17 3 2 70.49 81.64 26.28 o -18 4 2 551.83 593.18 48.88 o -16 4 2 182.01 177.46 51.49 o -14 4 2 787.15 794.23 26.74 o -12 4 2 914.02 886.37 27.88 o -10 4 2 1408.63 1275.58 73.85 o -8 4 2 3253.68 3729.63 91.87 o -6 4 2 10049.08 10139.87 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