#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223178.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_2223178_Fobs loop_ _publ_author_name 'Zhang, Jinfang' _publ_section_title ; catena-Poly[copper(II)-di-\m-dicyanamido-\m-1,3-di-4-pyridylpropane] ; _journal_coeditor_code PV2188 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1044 _journal_volume 65 _journal_year 2009 _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 123.100 _cell_angle_gamma 90.000 _cell_length_a 16.0970 _cell_length_b 10.1630 _cell_length_c 12.9200 _exptl_crystal_F_000 803.72 _reflns_d_resolution_high 0.8101 _[local]_cod_data_source_file pv2188Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s in C2/c C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.69 _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 4 0 0 3107.94 3019.36 33.79 o 6 0 0 2092.52 1849.79 28.71 o 8 0 0 3345.41 3145.12 100.36 o 10 0 0 261.47 261.76 21.62 o 12 0 0 184.63 154.94 11.19 o 14 0 0 1421.11 1543.08 44.22 o 16 0 0 546.55 510.13 29.68 o 3 1 0 22929.11 23061.41 352.05 o 5 1 0 2454.88 2251.38 19.93 o 7 1 0 0.86 10.46 3.43 o 9 1 0 0.33 13.96 3.31 o 11 1 0 18.37 19.33 3.51 o 13 1 0 12.03 14.24 3.83 o 15 1 0 39.04 30.12 6.46 o 0 2 0 20453.32 23258.77 297.31 o 2 2 0 571.90 390.08 12.66 o 4 2 0 1184.64 1103.48 12.85 o 6 2 0 10316.56 10876.97 90.48 o 8 2 0 6748.45 6877.17 81.53 o 10 2 0 1391.85 1458.34 30.48 o 12 2 0 890.21 837.98 30.65 o 14 2 0 1023.78 1155.53 57.41 o 16 2 0 242.45 286.91 24.68 o 1 3 0 19776.69 21952.33 176.69 o 3 3 0 1430.78 1385.72 17.72 o 5 3 0 252.33 258.58 8.37 o 7 3 0 199.66 211.42 15.26 o 9 3 0 25.81 29.82 3.18 o 11 3 0 11.96 11.28 2.62 o 13 3 0 38.50 45.18 10.78 o 15 3 0 0.04 9.39 10.64 o 0 4 0 22.77 60.15 12.24 o 2 4 0 17747.15 18468.25 198.52 o 4 4 0 7343.73 7441.43 96.53 o 6 4 0 2910.48 3009.11 56.58 o 8 4 0 2251.18 2294.96 30.67 o 10 4 0 1438.37 1596.19 36.61 o 12 4 0 457.91 411.34 24.94 o 14 4 0 62.31 48.15 6.71 o 1 5 0 576.42 695.26 21.42 o 3 5 0 610.74 545.18 21.33 o 5 5 0 71.60 64.84 5.50 o 7 5 0 46.28 61.89 7.73 o 9 5 0 4.20 6.74 4.12 o 11 5 0 309.48 257.72 16.25 o 13 5 0 42.33 44.79 6.24 o 15 5 0 109.02 99.71 19.02 o 0 6 0 697.85 718.89 24.84 o 2 6 0 4579.71 4692.32 60.64 o 4 6 0 6908.70 7342.88 58.89 o 6 6 0 1803.36 1860.43 37.49 o 8 6 0 364.14 360.83 13.45 o 10 6 0 818.50 921.32 42.13 o 12 6 0 711.02 757.88 97.57 o 14 6 0 140.86 80.25 27.00 o 1 7 0 80.45 80.63 6.22 o 3 7 0 383.21 382.63 13.61 o 5 7 0 7.82 10.97 3.76 o 7 7 0 10.93 11.40 2.69 o 9 7 0 0.03 7.64 4.51 o 11 7 0 20.64 34.79 17.17 o 13 7 0 22.15 7.83 7.66 o 0 8 0 731.67 815.51 59.67 o 2 8 0 1143.27 1207.56 36.43 o 4 8 0 1754.82 1799.18 40.75 o 6 8 0 560.05 560.01 23.65 o 8 8 0 556.55 574.05 28.70 o 10 8 0 588.69 619.57 68.93 o 12 8 0 307.48 321.07 50.32 o 1 9 0 423.81 375.60 18.82 o 3 9 0 112.76 98.30 11.76 o 5 9 0 53.79 45.24 5.45 o 7 9 0 14.73 23.44 5.77 o 9 9 0 0.47 12.82 18.48 o 11 9 0 3.17 9.87 11.03 o 0 10 0 257.41 269.21 44.17 o 2 10 0 211.19 217.21 32.51 o 4 10 0 819.98 742.08 38.94 o 6 10 0 340.66 370.73 12.15 o 8 10 0 166.35 153.00 42.54 o 1 11 0 0.01 16.42 5.90 o 3 11 0 0.25 25.66 8.76 o 5 11 0 14.43 16.89 3.25 o 7 11 0 2.57 6.04 7.12 o 0 12 0 383.65 285.72 41.07 o 2 12 0 175.79 141.69 17.89 o 4 12 0 99.61 50.42 20.25 o -17 1 1 190.28 199.22 13.53 o -15 1 1 311.20 342.44 53.22 o -13 1 1 781.52 741.40 38.05 o -11 1 1 1133.66 1233.36 30.17 o -9 1 1 1449.08 1431.50 23.56 o -7 1 1 3311.28 3453.97 46.62 o -5 1 1 13824.09 13373.65 88.89 o -3 1 1 22202.68 22555.38 200.31 o -1 1 1 8520.97 4110.47 55.67 o 1 1 1 15871.22 16187.86 210.95 o 3 1 1 17151.77 17118.13 227.49 o 5 1 1 2927.23 2530.75 22.40 o 7 1 1 726.38 696.27 18.06 o 9 1 1 4051.11 4086.51 76.14 o 11 1 1 462.23 407.03 11.82 o 13 1 1 1234.95 1257.04 40.34 o 15 1 1 308.46 347.58 17.16 o -16 2 1 3.92 8.10 7.26 o -14 2 1 20.71 20.81 4.51 o -12 2 1 4.83 5.84 2.97 o -10 2 1 58.46 55.53 5.40 o -8 2 1 1.62 13.75 4.20 o -6 2 1 348.13 416.99 12.18 o -4 2 1 2398.27 2324.70 20.90 o -2 2 1 441.86 453.14 25.56 o 0 2 1 9006.43 9277.83 172.01 o 2 2 1 3623.89 3855.73 33.22 o 4 2 1 2907.46 3174.19 32.67 o 6 2 1 2076.59 2245.19 49.12 o 8 2 1 151.27 96.55 5.91 o 10 2 1 864.15 841.52 21.81 o 12 2 1 230.28 219.96 21.25 o 14 2 1 113.26 80.33 9.36 o -15 3 1 484.26 479.02 34.28 o -13 3 1 1123.31 1212.95 53.77 o -11 3 1 920.83 1000.67 28.64 o -9 3 1 2678.90 2654.07 36.54 o -7 3 1 4220.30 3946.73 37.65 o -5 3 1 8900.21 8967.83 66.35 o -3 3 1 1847.69 1804.55 17.13 o -1 3 1 9600.06 9443.48 79.90 o 1 3 1 7679.15 7549.53 58.87 o 3 3 1 1013.42 807.49 28.78 o 5 3 1 4202.19 4265.64 38.54 o 7 3 1 7143.12 7296.43 164.20 o 9 3 1 2577.31 2849.29 62.87 o 11 3 1 1473.00 1508.02 51.35 o 13 3 1 356.34 330.75 18.64 o 15 3 1 137.72 87.24 40.60 o -16 4 1 22.93 40.32 12.84 o -14 4 1 168.21 186.60 14.44 o -12 4 1 6.27 11.72 4.00 o -10 4 1 197.73 237.42 17.05 o -8 4 1 26.07 46.53 3.85 o -6 4 1 1118.27 1133.28 15.60 o -4 4 1 1816.18 2024.47 32.97 o -2 4 1 1508.65 1475.32 46.02 o 0 4 1 3960.82 3931.33 46.20 o 2 4 1 8417.32 10749.15 115.68 o 4 4 1 59.92 60.25 3.19 o 6 4 1 191.49 201.69 7.56 o 8 4 1 38.58 31.29 4.72 o 10 4 1 81.78 87.34 7.46 o 12 4 1 362.41 353.46 36.61 o 14 4 1 5.98 8.44 9.66 o -15 5 1 295.28 232.52 25.08 o -13 5 1 408.60 438.67 24.52 o -11 5 1 307.93 356.00 19.88 o -9 5 1 748.42 631.37 25.18 o -7 5 1 3256.60 3410.58 100.91 o -5 5 1 2582.05 2630.03 42.66 o -3 5 1 3530.80 3647.55 37.90 o -1 5 1 13370.54 15753.82 132.14 o 1 5 1 9488.69 9512.17 83.19 o 3 5 1 1915.33 1931.35 22.00 o 5 5 1 1151.95 1073.69 16.25 o 7 5 1 2628.63 2526.55 48.69 o 9 5 1 304.28 384.11 35.91 o 11 5 1 903.31 1000.33 53.59 o 13 5 1 143.53 159.89 33.62 o -14 6 1 7.81 34.35 14.39 o -12 6 1 22.69 34.15 6.57 o -10 6 1 35.91 38.91 4.97 o -8 6 1 62.14 61.74 10.57 o -6 6 1 2.64 11.29 3.38 o -4 6 1 403.18 390.35 11.09 o -2 6 1 67.95 44.84 5.86 o 0 6 1 87.63 126.56 10.48 o 2 6 1 22.22 21.75 2.76 o 4 6 1 48.81 57.51 6.62 o 6 6 1 75.19 62.13 6.62 o 8 6 1 118.85 104.49 10.75 o 10 6 1 10.96 8.26 2.40 o 12 6 1 11.19 9.18 9.00 o -13 7 1 177.65 137.83 20.09 o -11 7 1 800.06 890.24 37.20 o -9 7 1 893.70 849.87 31.35 o -7 7 1 2204.47 2449.97 53.58 o -5 7 1 460.92 484.89 15.18 o -3 7 1 1485.12 1498.23 48.46 o -1 7 1 670.96 614.79 33.08 o 1 7 1 1296.96 1007.98 18.69 o 3 7 1 3710.21 4276.31 82.08 o 5 7 1 2811.23 2928.65 76.47 o 7 7 1 1097.41 1125.87 41.95 o 9 7 1 271.11 316.53 45.89 o 11 7 1 302.86 346.60 46.37 o 13 7 1 72.79 108.53 35.04 o -12 8 1 6.50 23.47 12.17 o -10 8 1 1.85 7.50 4.36 o -8 8 1 151.47 183.65 15.02 o -6 8 1 146.89 137.63 15.43 o -4 8 1 31.27 19.83 3.80 o -2 8 1 75.73 104.84 8.07 o 0 8 1 5.06 8.43 3.41 o 2 8 1 14.10 13.72 3.58 o 4 8 1 5.09 22.74 3.21 o 6 8 1 54.64 47.76 9.19 o 8 8 1 52.25 52.86 14.17 o 10 8 1 0.99 19.15 10.07 o -11 9 1 378.17 364.48 50.80 o -9 9 1 674.56 740.58 51.06 o -7 9 1 594.68 560.23 42.51 o -5 9 1 208.94 213.73 19.73 o -3 9 1 813.69 831.48 50.32 o -1 9 1 365.28 320.30 16.48 o 1 9 1 439.14 540.69 46.82 o 3 9 1 730.74 682.59 46.67 o 5 9 1 1370.76 1362.66 65.90 o 7 9 1 409.99 388.09 49.74 o 9 9 1 258.31 257.52 47.18 o -10 10 1 3.67 4.90 10.31 o -8 10 1 148.22 135.03 19.17 o -6 10 1 19.28 13.21 4.00 o -4 10 1 41.56 35.37 5.37 o -2 10 1 2.14 12.34 4.22 o 0 10 1 5.66 12.63 3.42 o 2 10 1 29.35 26.65 16.07 o 4 10 1 9.23 7.36 2.90 o 6 10 1 25.37 43.66 11.07 o 8 10 1 2.27 18.97 7.78 o -7 11 1 22.18 42.27 8.50 o -5 11 1 253.15 274.92 11.49 o -3 11 1 440.27 469.40 65.56 o -1 11 1 605.32 522.18 64.69 o 1 11 1 263.13 304.62 36.18 o 3 11 1 146.48 175.46 31.12 o 5 11 1 198.21 194.45 40.92 o 7 11 1 93.19 86.84 20.86 o -4 12 1 2.30 2.54 4.49 o -2 12 1 19.85 14.62 6.48 o 0 12 1 22.29 13.62 8.20 o 2 12 1 29.95 40.29 20.43 o 4 12 1 1.24 11.51 6.19 o -16 0 2 161.34 156.29 15.53 o -14 0 2 585.83 628.22 50.59 o -12 0 2 69.50 59.09 6.71 o -10 0 2 2732.35 3058.83 41.52 o -8 0 2 6993.95 6959.21 87.11 o -6 0 2 12824.77 11902.46 282.94 o -4 0 2 34263.52 33806.07 331.73 o -2 0 2 60854.43 64947.27 1005.01 o 0 0 2 22061.47 21319.19 473.13 o 2 0 2 4242.55 4621.48 96.98 o 4 0 2 570.82 792.30 15.72 o 6 0 2 5943.67 5929.54 75.78 o 8 0 2 2593.49 2630.32 54.26 o 10 0 2 1677.04 2075.00 58.34 o 12 0 2 1100.43 1056.60 42.62 o 14 0 2 467.81 307.02 71.41 o -17 1 2 5.30 10.49 4.08 o -15 1 2 134.08 105.05 11.86 o -13 1 2 63.52 68.55 7.45 o -11 1 2 34.50 41.46 4.37 o -9 1 2 611.84 712.29 13.45 o -7 1 2 12.09 12.36 5.41 o -5 1 2 26.17 15.13 4.07 o -3 1 2 3174.77 3063.99 45.59 o -1 1 2 2620.82 2300.50 29.80 o 1 1 2 19329.56 20305.30 215.89 o 3 1 2 1954.50 1856.40 23.47 o 5 1 2 104.74 80.74 3.96 o 7 1 2 494.84 458.03 10.05 o 9 1 2 6.50 8.29 2.68 o 11 1 2 133.75 144.48 9.01 o 13 1 2 67.63 71.37 9.34 o 15 1 2 0.02 3.11 7.01 o -16 2 2 327.27 312.53 20.84 o -14 2 2 966.00 966.27 45.42 o -12 2 2 870.57 876.30 23.09 o -10 2 2 1933.10 2090.13 22.69 o -8 2 2 2494.56 2760.05 28.89 o -6 2 2 6427.46 5680.01 42.52 o -4 2 2 7355.31 7004.63 48.72 o -2 2 2 4400.84 3882.53 28.97 o 0 2 2 3326.23 2855.55 40.07 o 2 2 2 2475.58 2181.06 138.81 o 4 2 2 15938.93 16599.20 259.48 o 6 2 2 10314.67 10973.70 115.37 o 8 2 2 3883.75 3865.13 72.35 o 10 2 2 955.60 1071.50 23.22 o 12 2 2 490.93 495.92 37.37 o 14 2 2 264.56 218.93 62.97 o -17 3 2 12.00 16.31 5.61 o -15 3 2 105.22 56.56 19.34 o -13 3 2 21.86 21.47 6.18 o -11 3 2 350.39 373.26 11.81 o -9 3 2 16.49 18.80 6.15 o -7 3 2 436.96 330.21 9.87 o -5 3 2 4.63 13.15 7.04 o -3 3 2 1913.13 1849.68 18.87 o -1 3 2 173.59 195.96 6.68 o 1 3 2 1307.10 1216.88 19.16 o 3 3 2 1400.57 1396.50 38.01 o 5 3 2 158.83 209.49 7.19 o 7 3 2 860.54 958.14 20.97 o 9 3 2 562.91 600.04 14.20 o 11 3 2 62.68 60.25 9.05 o 13 3 2 43.73 32.37 9.85 o -16 4 2 90.08 108.84 9.35 o -14 4 2 83.24 96.07 11.55 o -12 4 2 2014.74 2002.76 34.72 o -10 4 2 2167.64 2337.93 65.60 o -8 4 2 4209.59 4729.11 58.65 o -6 4 2 3597.71 3342.62 35.30 o -4 4 2 1996.94 1818.22 48.38 o -2 4 2 5545.20 5251.87 42.32 o 0 4 2 11769.11 11905.40 117.57 o 2 4 2 8113.01 8640.90 102.67 o 4 4 2 2193.32 2121.57 87.06 o 6 4 2 322.33 316.27 18.85 o 8 4 2 1969.36 1964.23 44.22 o 10 4 2 820.12 852.96 34.63 o 12 4 2 386.59 432.26 104.42 o 14 4 2 293.27 217.32 56.80 o -15 5 2 2.13 17.09 10.25 o -13 5 2 402.32 363.25 22.62 o -11 5 2 95.35 72.22 5.86 o -9 5 2 959.58 893.97 26.37 o -7 5 2 1187.45 1174.82 16.29 o -5 5 2 194.08 218.79 7.49 o -3 5 2 90.01 69.13 7.80 o -1 5 2 11.99 9.38 2.87 o 1 5 2 359.88 299.89 27.61 o 3 5 2 434.73 515.86 29.62 o 5 5 2 1.89 9.84 5.25 o 7 5 2 84.50 57.32 10.71 o 9 5 2 82.79 60.99 23.99 o 11 5 2 43.02 32.29 10.91 o 13 5 2 6.64 8.32 9.10 o -14 6 2 310.24 300.60 19.67 o -12 6 2 557.38 565.00 51.55 o -10 6 2 37.21 37.67 12.93 o -8 6 2 976.01 1006.72 34.03 o -6 6 2 1935.74 1890.58 51.58 o -4 6 2 2154.26 2451.48 36.31 o -2 6 2 2160.73 2043.69 45.15 o 0 6 2 4374.27 4669.12 65.68 o 2 6 2 8075.11 8671.12 83.97 o 4 6 2 1607.37 1443.36 30.74 o 6 6 2 1653.24 1936.72 96.91 o 8 6 2 566.73 475.21 101.17 o 10 6 2 180.85 184.75 42.11 o 12 6 2 216.54 250.99 57.85 o -13 7 2 36.35 28.03 5.26 o -11 7 2 7.74 18.44 8.80 o -9 7 2 202.26 201.84 12.08 o -7 7 2 171.05 199.77 25.97 o -5 7 2 394.86 312.98 10.95 o -3 7 2 4.10 11.28 4.73 o -1 7 2 70.64 91.92 8.58 o 1 7 2 306.08 312.79 19.32 o 3 7 2 33.21 40.45 3.59 o 5 7 2 398.56 424.64 11.62 o 7 7 2 162.87 145.19 34.87 o 9 7 2 140.03 80.97 23.00 o 11 7 2 40.22 36.58 8.89 o -12 8 2 292.87 288.69 26.51 o -10 8 2 656.05 720.24 83.91 o -8 8 2 999.71 912.37 74.27 o -6 8 2 1045.69 1192.23 72.00 o -4 8 2 520.16 560.92 20.45 o -2 8 2 816.84 816.45 33.23 o 0 8 2 1118.09 1171.85 35.07 o 2 8 2 1818.94 1963.39 45.98 o 4 8 2 209.36 230.91 10.10 o 6 8 2 937.81 1008.93 167.90 o 8 8 2 530.84 520.39 73.87 o 10 8 2 381.41 342.16 61.23 o -11 9 2 22.58 11.50 13.55 o -9 9 2 1.00 9.79 6.59 o -7 9 2 14.23 6.36 3.65 o -5 9 2 33.79 34.66 6.42 o -3 9 2 20.12 16.73 5.75 o -1 9 2 63.40 54.86 6.69 o 1 9 2 94.43 70.54 9.07 o 3 9 2 254.80 261.06 15.91 o 5 9 2 0.14 5.63 7.77 o 7 9 2 77.42 55.91 19.24 o 9 9 2 13.78 22.83 10.21 o -10 10 2 131.42 148.17 30.18 o -8 10 2 37.10 26.14 7.90 o -6 10 2 336.64 343.63 17.14 o -4 10 2 558.11 514.78 32.54 o -2 10 2 331.26 261.37 35.42 o 0 10 2 250.02 225.96 16.17 o 2 10 2 801.39 716.16 33.23 o 4 10 2 844.88 966.22 17.11 o 6 10 2 117.15 89.68 22.13 o -9 11 2 21.75 15.50 7.67 o -7 11 2 0.54 4.30 4.26 o -5 11 2 1.16 12.01 4.58 o -3 11 2 20.56 18.68 6.96 o -1 11 2 3.52 5.10 9.84 o 1 11 2 0.70 12.87 4.61 o 3 11 2 53.51 46.03 17.14 o 5 11 2 2.31 15.62 8.25 o -4 12 2 266.29 283.86 37.26 o -2 12 2 182.43 182.96 18.76 o 0 12 2 150.22 164.61 32.48 o 2 12 2 63.36 28.16 12.46 o -17 1 3 60.89 77.94 9.96 o -15 1 3 604.01 680.47 38.79 o -13 1 3 1205.28 1205.40 38.01 o -11 1 3 597.63 551.78 15.62 o -9 1 3 1011.08 970.44 25.83 o -7 1 3 17125.78 17614.59 117.19 o -5 1 3 24738.03 22495.43 144.83 o -3 1 3 4107.59 4867.94 34.21 o -1 1 3 27996.69 28552.26 180.53 o 1 1 3 16916.88 16794.87 587.75 o 3 1 3 2872.40 2812.07 27.09 o 5 1 3 504.97 529.50 10.54 o 7 1 3 3651.85 3761.03 71.65 o 9 1 3 3995.25 4252.97 76.27 o 11 1 3 317.16 256.79 13.04 o 13 1 3 171.95 204.03 18.83 o -18 2 3 0.85 7.80 3.58 o -16 2 3 21.84 20.85 16.17 o -14 2 3 1.95 15.20 7.51 o -12 2 3 10.21 20.10 4.70 o -10 2 3 66.60 90.08 4.71 o -8 2 3 418.00 302.07 8.82 o -6 2 3 2084.42 2334.98 29.17 o -4 2 3 17514.20 17311.23 117.51 o -2 2 3 12513.46 12021.17 90.62 o 0 2 3 642.12 568.50 9.49 o 2 2 3 2218.67 2586.60 35.32 o 4 2 3 2494.34 2537.97 45.18 o 6 2 3 2.20 15.80 3.85 o 8 2 3 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