#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/69/2206901.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_2206901_Fobs loop_ _publ_author_name 'Fowkes, Adrian' 'Harrison, William T. A.' _publ_section_title ; A monoclinic polymorph of dichlorobis(cyanoguanidine)zinc(II) ; _journal_coeditor_code CF6454 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2021 _journal_page_last m2022 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.928 _cell_angle_gamma 90.000 _cell_length_a 4.9315 _cell_length_b 14.6161 _cell_length_c 15.5026 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file cf6454Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' afd3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 161.18 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 7077.18 8187.90 438.07 o 2 0 0 2238.54 2181.08 63.42 o 3 0 0 240.14 259.70 26.44 o 4 0 0 107.11 87.27 32.13 o 5 0 0 1030.61 1091.17 51.72 o 6 0 0 90.47 79.36 33.03 o 1 1 0 718.55 712.29 43.19 o 2 1 0 53.82 71.75 13.90 o 3 1 0 1983.93 1920.53 34.54 o 4 1 0 5246.56 5326.87 97.37 o 5 1 0 1193.30 1190.47 37.46 o 6 1 0 82.80 60.50 24.28 o 0 2 0 15275.27 14830.61 124.88 o 1 2 0 9152.22 9849.64 174.01 o 2 2 0 170.75 133.88 15.37 o 3 2 0 3.63 -8.96 16.18 o 4 2 0 85.18 77.22 21.94 o 5 2 0 501.99 510.46 27.74 o 6 2 0 132.55 147.72 29.73 o 1 3 0 5595.34 5707.14 62.42 o 2 3 0 4061.16 3866.55 40.20 o 3 3 0 3030.79 2888.17 90.69 o 4 3 0 1326.26 1258.93 35.05 o 5 3 0 197.58 217.24 24.52 o 6 3 0 1.28 21.98 25.97 o 0 4 0 3466.91 4218.49 77.68 o 1 4 0 8530.53 8688.88 182.19 o 2 4 0 9758.16 9591.56 138.71 o 3 4 0 987.35 977.70 29.69 o 4 4 0 179.70 198.95 23.91 o 5 4 0 20.24 44.18 22.15 o 6 4 0 192.80 229.31 31.59 o 1 5 0 1771.09 1754.24 31.93 o 2 5 0 11895.61 11921.21 151.02 o 3 5 0 5455.32 5280.50 63.44 o 4 5 0 228.08 243.75 24.55 o 5 5 0 36.97 61.44 21.98 o 6 5 0 44.57 42.57 29.45 o 0 6 0 491.58 601.80 42.28 o 1 6 0 1517.53 1419.28 56.86 o 2 6 0 6655.23 6625.14 61.91 o 3 6 0 147.47 141.24 22.45 o 4 6 0 187.40 203.60 40.88 o 5 6 0 1.34 14.33 26.60 o 1 7 0 104.88 135.11 27.46 o 2 7 0 3773.23 3808.58 50.28 o 3 7 0 2019.68 1976.85 41.75 o 4 7 0 4.65 13.50 22.00 o 5 7 0 103.27 112.01 28.47 o 0 8 0 1493.72 1653.96 69.82 o 1 8 0 2090.90 2027.19 52.15 o 2 8 0 736.73 771.93 29.95 o 3 8 0 8.59 13.92 20.49 o 4 8 0 18.41 18.64 22.01 o 5 8 0 185.51 209.42 31.96 o 1 9 0 1028.49 1011.53 43.95 o 2 9 0 181.95 204.78 29.95 o 3 9 0 66.99 88.84 23.24 o 4 9 0 496.70 521.02 26.37 o 5 9 0 264.95 265.83 27.90 o 0 10 0 5627.89 6032.74 127.83 o 1 10 0 1208.56 1217.21 63.42 o 2 10 0 15.48 0.28 30.69 o 3 10 0 2.65 15.27 27.47 o 4 10 0 39.80 55.77 29.25 o 5 10 0 250.07 249.86 34.18 o 1 11 0 3.19 -9.70 36.36 o 2 11 0 24.06 58.82 31.39 o 3 11 0 0.91 35.09 29.29 o 4 11 0 314.23 328.96 34.25 o 5 11 0 124.57 137.30 34.45 o 0 12 0 1301.06 1464.18 86.53 o 1 12 0 27.16 26.92 43.42 o 2 12 0 100.66 116.18 31.76 o 3 12 0 12.60 13.53 28.80 o 4 12 0 17.10 44.23 50.64 o 1 13 0 83.60 21.45 37.94 o 2 13 0 59.62 56.87 30.89 o 3 13 0 147.02 121.02 33.29 o 4 13 0 91.02 102.07 62.93 o 0 14 0 221.05 221.25 54.08 o 1 14 0 27.78 39.25 38.03 o 2 14 0 120.68 103.44 33.24 o 3 14 0 76.64 74.52 39.76 o 4 14 0 19.19 -5.14 41.02 o 1 15 0 46.61 44.35 39.28 o 2 15 0 52.08 54.63 36.38 o 3 15 0 42.59 47.33 38.17 o 0 16 0 662.72 592.95 75.72 o 1 16 0 42.33 10.87 38.55 o 2 16 0 75.99 86.50 36.19 o 3 16 0 0.01 -36.24 38.07 o 1 17 0 56.40 68.38 34.97 o 2 17 0 10.73 7.50 33.64 o 0 18 0 165.90 203.55 66.87 o 1 18 0 55.30 31.95 34.37 o -6 1 1 0.49 34.57 24.77 o -5 1 1 51.14 42.85 20.22 o -4 1 1 572.70 562.97 28.06 o -3 1 1 30.11 8.03 16.13 o -2 1 1 255.55 202.05 14.34 o -1 1 1 17.07 19.41 11.07 o 0 1 1 12.86 10.35 5.88 o 1 1 1 282.29 371.88 15.44 o 2 1 1 1.95 -4.56 12.97 o 3 1 1 20.12 5.42 16.47 o 4 1 1 43.96 50.07 21.03 o 5 1 1 42.65 16.42 20.10 o 6 1 1 15.95 -2.41 21.30 o -6 2 1 8.86 34.38 25.46 o -5 2 1 158.97 164.96 22.42 o -4 2 1 759.41 764.57 30.22 o -3 2 1 372.03 414.51 21.32 o -2 2 1 1740.68 1732.75 45.70 o -1 2 1 8162.54 8133.75 47.35 o 0 2 1 57.56 58.55 10.32 o 1 2 1 16.04 19.64 16.04 o 2 2 1 49.90 46.62 13.06 o 3 2 1 297.42 269.68 20.47 o 4 2 1 19.01 37.26 21.04 o 5 2 1 690.53 707.45 33.01 o 6 2 1 25.34 27.79 20.92 o -6 3 1 0.27 37.89 26.28 o -5 3 1 87.91 107.44 21.48 o -4 3 1 660.15 648.34 28.78 o -3 3 1 0.57 10.87 16.20 o -2 3 1 58.57 77.12 14.22 o -1 3 1 1699.17 1664.74 21.20 o 0 3 1 2100.76 2214.70 35.89 o 1 3 1 15541.96 16680.48 219.65 o 2 3 1 168.92 191.93 16.28 o 3 3 1 367.49 353.72 22.10 o 4 3 1 0.28 3.14 20.60 o 5 3 1 0.50 -9.87 20.13 o 6 3 1 111.83 124.10 28.87 o -6 4 1 7.11 34.88 28.24 o -5 4 1 251.32 258.39 30.60 o -4 4 1 253.24 221.75 24.00 o -3 4 1 777.29 739.75 26.82 o -2 4 1 835.27 876.09 23.31 o -1 4 1 1473.38 1655.06 37.72 o 0 4 1 1005.75 1103.00 31.59 o 1 4 1 138.24 132.87 14.85 o 2 4 1 292.12 282.62 18.91 o 3 4 1 7.78 -7.21 17.93 o 4 4 1 249.78 247.62 24.17 o 5 4 1 421.04 427.76 27.94 o 6 4 1 228.09 256.74 40.77 o -6 5 1 71.06 36.51 27.27 o -5 5 1 170.93 139.22 29.60 o -4 5 1 3.15 -19.49 19.49 o -3 5 1 390.15 400.17 23.85 o -2 5 1 941.89 968.10 25.90 o -1 5 1 635.08 633.20 19.95 o 0 5 1 2638.77 2579.96 163.72 o 1 5 1 760.97 738.17 24.62 o 2 5 1 2076.36 1961.18 32.78 o 3 5 1 532.09 546.80 27.38 o 4 5 1 8.26 -2.73 21.21 o 5 5 1 85.07 84.82 22.99 o 6 5 1 13.95 -24.90 24.90 o -5 6 1 23.91 23.65 26.56 o -4 6 1 23.60 40.52 20.68 o -3 6 1 1476.45 1347.56 33.90 o -2 6 1 7972.76 7767.93 327.69 o -1 6 1 2927.14 2915.36 45.70 o 0 6 1 99.80 148.58 22.59 o 1 6 1 103.96 93.70 17.33 o 2 6 1 8.43 -13.02 17.26 o 3 6 1 869.09 813.92 30.35 o 4 6 1 328.79 355.19 26.86 o 5 6 1 3.75 -9.76 21.31 o -5 7 1 46.28 102.17 28.68 o -4 7 1 37.27 57.08 21.67 o -3 7 1 363.70 360.17 23.33 o -2 7 1 741.50 708.56 26.75 o -1 7 1 542.80 512.94 31.90 o 0 7 1 11.89 48.42 23.29 o 1 7 1 6.40 14.16 21.27 o 2 7 1 5613.43 5684.84 60.31 o 3 7 1 2361.68 2424.98 46.52 o 4 7 1 86.45 100.18 23.97 o 5 7 1 13.31 34.30 27.09 o -5 8 1 53.20 75.05 23.87 o -4 8 1 3.44 -15.41 20.76 o -3 8 1 1531.22 1465.87 37.95 o -2 8 1 5686.27 5481.66 118.09 o -1 8 1 4377.71 4246.57 276.81 o 0 8 1 27.98 58.27 27.09 o 1 8 1 62.88 51.07 30.10 o 2 8 1 1698.39 1663.15 43.71 o 3 8 1 2171.28 2090.33 45.52 o 4 8 1 471.42 486.15 30.80 o 5 8 1 71.41 96.39 28.87 o -5 9 1 194.02 211.46 32.16 o -4 9 1 172.00 170.30 28.68 o -3 9 1 14.90 -2.88 22.55 o -2 9 1 102.91 90.15 23.38 o -1 9 1 1017.01 981.85 127.34 o 0 9 1 1033.94 1044.63 45.20 o 1 9 1 1018.70 948.54 40.56 o 2 9 1 2735.21 2776.49 67.57 o 3 9 1 870.42 845.04 30.66 o 4 9 1 62.23 55.88 23.72 o 5 9 1 5.66 17.34 26.94 o -5 10 1 55.58 74.64 29.45 o -4 10 1 278.88 285.89 33.61 o -3 10 1 856.57 800.61 34.21 o -2 10 1 1185.88 1285.92 46.01 o -1 10 1 1368.43 1278.46 48.99 o 0 10 1 1713.98 1648.11 117.02 o 1 10 1 18.18 43.80 34.41 o 2 10 1 2.83 -23.04 28.03 o 3 10 1 538.24 564.89 35.03 o 4 10 1 550.80 602.24 32.48 o 5 10 1 132.84 153.32 29.40 o -5 11 1 423.20 423.19 53.10 o -4 11 1 912.68 888.49 44.97 o -3 11 1 30.48 53.64 23.94 o -2 11 1 120.66 121.59 32.00 o -1 11 1 201.09 190.44 40.33 o 0 11 1 4345.43 4025.11 79.59 o 1 11 1 6166.40 6136.37 97.68 o 2 11 1 112.73 110.23 34.12 o 3 11 1 76.02 79.60 28.06 o 4 11 1 21.11 46.02 25.87 o 5 11 1 0.37 2.80 30.08 o -4 12 1 787.88 789.87 47.38 o -3 12 1 448.48 493.28 47.14 o -2 12 1 16.82 8.63 29.68 o -1 12 1 450.92 390.32 69.82 o 0 12 1 2099.42 2011.41 61.88 o 1 12 1 81.04 50.56 38.47 o 2 12 1 120.59 128.82 31.67 o 3 12 1 45.47 63.86 29.57 o 4 12 1 579.50 591.59 49.54 o -4 13 1 654.80 788.41 56.51 o -3 13 1 91.19 46.22 38.94 o -2 13 1 246.40 234.26 35.98 o -1 13 1 316.48 325.96 50.64 o 0 13 1 2715.16 2828.57 100.79 o 1 13 1 4100.97 4143.09 92.28 o 2 13 1 170.14 185.18 32.80 o 3 13 1 26.31 40.39 30.26 o 4 13 1 33.01 22.12 37.89 o -4 14 1 428.33 431.87 53.72 o -3 14 1 291.51 417.42 137.67 o -2 14 1 168.60 171.60 38.19 o -1 14 1 1385.23 1420.41 63.92 o 0 14 1 603.80 707.20 50.74 o 1 14 1 2.67 -2.68 35.38 o 2 14 1 145.63 149.51 34.04 o 3 14 1 206.82 249.81 36.89 o 4 14 1 364.19 390.42 65.39 o -3 15 1 67.07 57.81 39.33 o -2 15 1 0.80 -5.84 35.91 o -1 15 1 417.11 404.08 89.48 o 0 15 1 719.01 696.75 51.07 o 1 15 1 41.26 56.47 40.12 o 2 15 1 877.02 883.66 48.31 o 3 15 1 268.91 271.36 37.34 o -3 16 1 434.69 393.81 83.58 o -2 16 1 1299.92 1395.85 73.36 o -1 16 1 289.01 365.14 39.00 o 0 16 1 126.79 196.56 44.84 o 1 16 1 25.18 27.48 37.56 o 2 16 1 72.20 97.85 47.63 o 3 16 1 379.87 354.59 51.02 o -2 17 1 13.89 -14.15 38.86 o -1 17 1 324.26 357.79 38.40 o 0 17 1 108.60 105.22 41.02 o 1 17 1 110.82 122.34 35.08 o 2 17 1 582.52 552.51 45.77 o -1 18 1 173.22 206.62 39.33 o 0 18 1 15.11 47.92 41.44 o 1 18 1 9.43 6.89 35.69 o -6 0 2 4.78 34.42 48.18 o -5 0 2 1199.49 1191.56 51.97 o -4 0 2 3093.04 3017.99 68.72 o -3 0 2 3042.77 2785.72 53.87 o -2 0 2 284.37 236.74 20.65 o -1 0 2 1382.16 1208.74 23.78 o 0 0 2 2271.24 2296.08 37.37 o 1 0 2 18721.16 19760.96 96.11 o 2 0 2 13876.94 13938.02 195.19 o 3 0 2 12.42 63.06 26.07 o 4 0 2 191.15 176.45 32.98 o 5 0 2 54.56 67.66 30.24 o 6 0 2 58.64 72.49 30.57 o -6 1 2 8.35 -2.24 33.67 o -5 1 2 73.29 68.15 20.88 o -4 1 2 401.84 430.27 26.30 o -3 1 2 2263.63 2106.78 36.33 o -2 1 2 1695.33 1461.42 39.51 o -1 1 2 3050.78 2959.46 36.65 o 0 1 2 7458.36 7318.12 144.55 o 1 1 2 10595.75 11072.02 97.41 o 2 1 2 833.40 827.34 51.66 o 3 1 2 284.81 319.97 21.74 o 4 1 2 742.63 701.27 31.93 o 5 1 2 1115.84 1134.55 37.73 o 6 1 2 651.59 723.85 35.60 o -6 2 2 139.16 182.62 38.77 o -5 2 2 720.80 768.45 40.52 o -4 2 2 3482.12 3463.68 51.47 o -3 2 2 2955.11 2936.14 57.34 o -2 2 2 13.66 16.54 10.01 o -1 2 2 809.25 848.10 19.62 o 0 2 2 2923.03 3183.01 181.47 o 1 2 2 8314.13 7919.95 118.31 o 2 2 2 7366.48 7522.95 78.92 o 3 2 2 3429.78 3445.50 68.16 o 4 2 2 852.08 843.63 31.94 o 5 2 2 325.62 342.36 26.64 o 6 2 2 8.45 47.82 22.06 o -6 3 2 123.51 97.90 28.24 o -5 3 2 3.01 10.02 23.95 o -4 3 2 3.45 2.53 19.63 o -3 3 2 656.00 651.69 25.26 o -2 3 2 7810.25 7295.94 141.12 o -1 3 2 20718.66 20508.16 254.11 o 0 3 2 21011.03 22168.89 336.00 o 1 3 2 1048.60 990.70 46.70 o 2 3 2 6.62 -13.03 14.42 o 3 3 2 204.49 228.47 22.06 o 4 3 2 1226.53 1255.52 37.08 o 5 3 2 344.48 368.66 26.85 o 6 3 2 92.11 147.49 39.74 o -6 4 2 458.22 493.97 39.08 o -5 4 2 340.71 356.46 33.40 o -4 4 2 245.60 260.45 23.64 o -3 4 2 461.79 492.30 23.64 o -2 4 2 1633.91 1713.92 51.72 o -1 4 2 1478.21 1479.05 32.88 o 0 4 2 1125.98 874.52 178.47 o 1 4 2 115.32 143.13 16.92 o 2 4 2 1702.37 1708.17 30.97 o 3 4 2 9430.08 9707.64 101.71 o 4 4 2 1421.20 1403.22 38.75 o 5 4 2 94.44 103.42 21.42 o 6 4 2 69.48 84.29 28.91 o -6 5 2 161.93 173.48 32.93 o -5 5 2 7.32 -20.54 24.97 o -4 5 2 28.61 25.89 19.62 o -3 5 2 403.28 392.42 23.74 o -2 5 2 7999.57 8328.84 228.52 o -1 5 2 12398.24 12336.96 91.26 o 0 5 2 229.72 209.93 23.92 o 1 5 2 26.83 42.01 16.66 o 2 5 2 0.88 3.12 15.80 o 3 5 2 1543.09 1515.77 37.90 o 4 5 2 398.31 376.86 26.89 o 5 5 2 94.68 81.81 23.28 o -5 6 2 364.15 410.27 35.13 o -4 6 2 10.41 23.02 25.67 o -3 6 2 284.28 266.25 20.42 o -2 6 2 4379.60 4382.74 144.49 o -1 6 2 95.17 115.08 16.53 o 0 6 2 704.38 676.30 30.10 o 1 6 2 2901.27 2992.80 70.80 o 2 6 2 936.59 875.28 43.01 o 3 6 2 4086.06 4142.79 67.28 o 4 6 2 2030.70 2085.91 59.33 o 5 6 2 29.86 43.92 21.55 o -5 7 2 21.35 22.02 20.05 o -4 7 2 182.64 153.67 25.92 o -3 7 2 969.77 905.02 41.87 o -2 7 2 2696.01 2525.11 41.14 o -1 7 2 3155.40 2919.23 61.59 o 0 7 2 3558.53 3672.45 72.27 o 1 7 2 1989.68 2341.76 128.82 o 2 7 2 36.54 42.11 19.57 o 3 7 2 28.17 4.68 21.71 o 4 7 2 131.95 148.35 23.66 o 5 7 2 276.40 339.21 28.41 o -5 8 2 174.83 180.39 29.86 o -4 8 2 669.87 654.72 39.59 o -3 8 2 1272.16 1191.93 35.72 o -2 8 2 29.47 13.91 21.18 o -1 8 2 143.54 166.03 22.13 o 0 8 2 1012.05 951.45 39.17 o 1 8 2 3042.79 2761.54 141.11 o 2 8 2 4272.48 4376.19 65.92 o 3 8 2 39.98 46.96 24.04 o 4 8 2 51.26 65.59 22.98 o 5 8 2 102.94 113.84 25.34 o -5 9 2 0.85 6.31 26.78 o -4 9 2 205.71 211.19 30.28 o -3 9 2 95.69 110.92 23.71 o -2 9 2 3.05 -5.66 23.39 o -1 9 2 4.25 34.64 24.52 o 0 9 2 1593.92 1717.45 50.05 o 1 9 2 986.72 902.67 44.94 o 2 9 2 20.58 -16.87 27.40 o 3 9 2 20.79 21.23 23.09 o 4 9 2 150.24 125.06 24.64 o 5 9 2 458.65 533.27 40.93 o -5 10 2 51.62 30.87 31.20 o -4 10 2 786.50 778.80 42.59 o -3 10 2 671.15 700.05 32.19 o -2 10 2 331.32 278.77 39.87 o -1 10 2 41.86 32.81 34.05 o 0 10 2 222.65 264.20 37.53 o 1 10 2 2553.50 2363.82 62.47 o 2 10 2 1487.34 1368.95 46.06 o 3 10 2 276.32 227.72 28.49 o 4 10 2 77.37 64.05 24.58 o 5 10 2 121.74 149.15 32.39 o -5 11 2 0.01 -9.35 32.39 o -4 11 2 19.26 11.19 29.14 o -3 11 2 697.40 649.89 40.03 o -2 11 2 1.06 4.53 29.95 o -1 11 2 19.12 36.95 34.05 o 0 11 2 942.52 892.67 48.40 o 1 11 2 681.80 629.64 48.02 o 2 11 2 167.40 141.90 31.66 o 3 11 2 7.78 14.60 29.23 o 4 11 2 2.28 44.53 31.18 o -4 12 2 68.12 60.79 29.53 o -3 12 2 44.71 36.64 35.98 o -2 12 2 284.32 262.34 34.03 o -1 12 2 1.77 0.35 36.83 o 0 12 2 25.48 42.87 38.51 o 1 12 2 988.03 995.44 52.63 o 2 12 2 27.80 46.48 29.04 o 3 12 2 46.87 54.89 29.03 o 4 12 2 73.07 113.22 31.39 o -4 13 2 5.13 -11.19 39.34 o -3 13 2 24.67 19.54 39.17 o -2 13 2 505.97 522.06 43.83 o -1 13 2 96.43 112.48 35.68 o 0 13 2 183.79 200.69 39.61 o 1 13 2 46.39 50.54 50.15 o 2 13 2 17.16 23.11 33.22 o 3 13 2 34.34 18.01 29.58 o 4 13 2 16.55 53.10 50.15 o -4 14 2 81.46 71.25 47.20 o -3 14 2 61.36 54.36 38.64 o -2 14 2 178.30 213.92 35.70 o -1 14 2 56.51 41.36 29.99 o 0 14 2 9.04 23.12 37.51 o 1 14 2 515.32 527.14 49.68 o 2 14 2 17.93 11.63 32.19 o 3 14 2 421.34 439.46 40.36 o 4 14 2 17.42 -0.98 39.61 o -3 15 2 80.52 69.32 39.63 o -2 15 2 111.46 76.81 39.98 o -1 15 2 449.17 461.33 39.50 o 0 15 2 8.94 -3.11 38.86 o 1 15 2 324.55 286.75 44.05 o 2 15 2 4.35 -1.27 32.86 o 3 15 2 5.29 9.86 33.41 o -3 16 2 20.15 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