#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016726.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_2016726_Fobs loop_ _publ_author_name '\"Ohrstr\"om, Lars' 'Langer, Vratislav' 'Ghazzali, Mohamed' _publ_section_title ; An interpenetrating primitive cubic net formed by hydrogen bonds and coordination bonds in catena-poly[[bis(methanol-\kO)bis(thiocyanato-\kN)iron(II)]-\m-1,2-bis(4-pyridylmethylene)hydrazine-\k^2^N:N'] ; _journal_coeditor_code SK3226 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m277 _journal_page_last m279 _journal_volume 64 _journal_year 2008 _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 107.941 _cell_angle_gamma 90.000 _cell_length_a 7.6903 _cell_length_b 12.8591 _cell_length_c 10.8707 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.7496 _[local]_cod_data_source_file sk3226Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 166.35 _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 2180.40 2416.04 24.70 o 2 0 0 127.84 146.89 5.82 o 3 0 0 1918.48 1768.60 23.49 o 4 0 0 1474.95 1369.77 22.67 o 5 0 0 28.71 19.56 5.88 o 6 0 0 184.07 153.44 14.02 o 7 0 0 1572.79 1575.08 39.82 o 8 0 0 5.61 -6.08 14.31 o 9 0 0 18.72 20.00 18.52 o 1 1 0 1873.27 2005.94 16.43 o 2 1 0 468.01 491.79 8.67 o 3 1 0 1283.08 1312.97 15.44 o 4 1 0 176.96 151.34 6.42 o 5 1 0 3.42 0.96 4.52 o 6 1 0 337.69 332.21 12.93 o 7 1 0 8.85 4.93 7.96 o 8 1 0 140.94 128.15 11.79 o 9 1 0 33.50 30.34 12.73 o 0 2 0 13859.47 14207.58 148.60 o 1 2 0 29.69 26.79 1.89 o 2 2 0 8692.51 9260.79 66.52 o 3 2 0 1397.74 1461.14 17.10 o 4 2 0 216.27 201.15 7.42 o 5 2 0 2391.78 2344.53 27.32 o 6 2 0 74.26 66.72 9.00 o 7 2 0 96.30 86.71 9.82 o 8 2 0 416.40 431.23 20.34 o 9 2 0 341.63 359.98 30.26 o 1 3 0 1349.32 1422.38 13.03 o 2 3 0 1655.85 1747.98 18.20 o 3 3 0 599.60 587.96 10.79 o 4 3 0 2015.85 2020.26 23.82 o 5 3 0 703.75 696.15 14.41 o 6 3 0 868.02 819.62 17.65 o 7 3 0 108.20 102.43 10.13 o 8 3 0 233.80 236.65 14.68 o 9 3 0 39.10 27.64 14.21 o 0 4 0 15202.03 15890.45 182.21 o 1 4 0 56.74 63.72 3.19 o 2 4 0 466.47 549.43 8.60 o 3 4 0 4342.23 4308.90 34.60 o 4 4 0 2591.60 2577.89 28.20 o 5 4 0 496.19 479.66 12.63 o 6 4 0 69.06 62.89 7.74 o 7 4 0 1697.69 1694.46 43.68 o 8 4 0 168.97 183.66 20.11 o 9 4 0 18.82 42.68 15.26 o 1 5 0 389.85 375.58 6.72 o 2 5 0 452.50 485.42 10.53 o 3 5 0 119.91 112.08 5.31 o 4 5 0 351.62 349.70 10.65 o 5 5 0 152.93 156.90 9.78 o 6 5 0 0.32 0.78 6.63 o 7 5 0 30.31 37.77 9.39 o 8 5 0 16.28 26.99 12.44 o 9 5 0 25.34 28.48 15.60 o 0 6 0 403.46 444.25 15.53 o 1 6 0 2580.22 2536.28 22.25 o 2 6 0 2727.26 2682.50 24.56 o 3 6 0 494.34 498.72 10.22 o 4 6 0 165.19 159.87 6.94 o 5 6 0 2405.21 2410.93 32.16 o 6 6 0 162.79 165.93 10.25 o 7 6 0 1.33 8.32 9.56 o 8 6 0 256.19 269.76 23.80 o 9 6 0 52.75 57.95 16.97 o 1 7 0 304.54 266.07 7.47 o 2 7 0 102.96 91.84 5.11 o 3 7 0 349.46 351.10 9.86 o 4 7 0 1331.13 1383.55 21.08 o 5 7 0 36.66 32.49 7.04 o 6 7 0 837.01 826.07 19.06 o 7 7 0 52.82 56.49 10.04 o 8 7 0 91.81 107.50 14.92 o 0 8 0 4124.37 4052.77 60.96 o 1 8 0 2455.05 2418.92 30.69 o 2 8 0 535.49 539.11 10.66 o 3 8 0 2243.87 2287.44 25.58 o 4 8 0 471.19 462.79 13.27 o 5 8 0 108.45 112.75 9.01 o 6 8 0 2.12 -0.56 8.52 o 7 8 0 344.36 377.52 17.13 o 8 8 0 234.89 228.56 24.41 o 1 9 0 308.06 316.95 12.00 o 2 9 0 668.95 658.24 16.55 o 3 9 0 273.96 271.15 11.05 o 4 9 0 18.97 17.27 7.03 o 5 9 0 5.49 12.67 9.98 o 6 9 0 131.89 136.19 10.99 o 7 9 0 17.96 38.30 13.54 o 8 9 0 17.86 49.47 23.28 o 0 10 0 89.36 95.09 12.41 o 1 10 0 1405.20 1420.84 24.93 o 2 10 0 1139.50 1092.85 22.12 o 3 10 0 76.89 72.84 11.65 o 4 10 0 105.68 91.74 11.23 o 5 10 0 277.52 281.44 17.74 o 6 10 0 197.38 255.58 20.52 o 7 10 0 12.95 2.19 16.39 o 1 11 0 156.96 166.84 11.13 o 2 11 0 18.43 22.15 8.52 o 3 11 0 119.54 120.53 10.73 o 4 11 0 129.64 134.78 12.99 o 5 11 0 11.94 19.10 11.99 o 6 11 0 1.65 -4.70 15.23 o 7 11 0 16.23 6.06 17.63 o 0 12 0 320.11 313.47 26.25 o 1 12 0 202.69 202.97 12.72 o 2 12 0 27.04 32.82 9.73 o 3 12 0 486.94 549.88 19.08 o 4 12 0 637.69 716.28 24.15 o 5 12 0 0.92 -6.11 12.69 o 6 12 0 396.24 383.89 24.79 o 1 13 0 224.93 254.07 14.53 o 2 13 0 0.74 -8.32 9.84 o 3 13 0 3.15 15.04 11.83 o 4 13 0 5.17 20.55 12.85 o 5 13 0 6.69 -13.85 14.49 o 6 13 0 17.47 3.23 18.56 o 0 14 0 11.09 -6.52 19.28 o 1 14 0 318.30 320.52 19.00 o 2 14 0 264.13 274.53 16.11 o 3 14 0 172.57 171.50 16.22 o 4 14 0 377.89 362.00 21.26 o 5 14 0 20.54 40.04 18.59 o 1 15 0 155.22 171.90 13.90 o 2 15 0 11.00 0.54 12.82 o 3 15 0 1.56 -4.15 14.94 o 4 15 0 6.12 9.64 16.45 o 0 16 0 164.44 139.80 23.37 o 1 16 0 287.44 272.50 18.01 o 2 16 0 48.97 52.36 15.17 o 3 16 0 215.41 208.86 25.34 o 1 17 0 48.37 33.56 16.46 o -9 1 1 296.86 309.23 17.51 o -8 1 1 614.22 665.33 22.68 o -7 1 1 1748.07 1708.21 29.11 o -6 1 1 16.53 15.35 6.34 o -5 1 1 1330.67 1277.24 18.40 o -4 1 1 888.19 849.64 13.51 o -3 1 1 7.54 16.30 3.99 o -2 1 1 119.47 96.84 4.46 o -1 1 1 3986.13 4191.23 28.78 o 0 1 1 2686.34 2780.05 19.50 o 1 1 1 2946.86 3057.39 22.26 o 2 1 1 4701.95 4773.73 34.64 o 3 1 1 6475.13 6970.34 49.92 o 4 1 1 527.59 510.82 11.18 o 5 1 1 27.59 25.53 5.19 o 6 1 1 2129.00 2076.02 31.16 o 7 1 1 441.92 457.51 16.49 o 8 1 1 136.25 138.02 12.79 o 9 1 1 39.14 43.64 16.97 o -9 2 1 17.41 27.12 12.48 o -8 2 1 0.57 -9.30 9.30 o -7 2 1 5.82 1.23 7.30 o -6 2 1 26.70 25.46 6.88 o -5 2 1 32.15 35.42 5.13 o -4 2 1 186.98 204.03 7.98 o -3 2 1 19.84 4.97 3.05 o -2 2 1 472.86 430.19 6.66 o -1 2 1 214.65 185.39 3.96 o 0 2 1 399.70 417.00 7.91 o 1 2 1 4.23 1.97 1.82 o 2 2 1 159.00 158.26 4.68 o 3 2 1 1014.04 1109.59 13.02 o 4 2 1 119.30 133.27 6.56 o 5 2 1 27.79 26.45 5.54 o 6 2 1 393.91 365.26 19.00 o 7 2 1 4.17 3.72 8.25 o 8 2 1 8.07 5.52 11.11 o 9 2 1 2.03 13.40 16.13 o -9 3 1 196.24 196.11 15.33 o -8 3 1 473.25 459.09 16.98 o -7 3 1 2149.60 2177.36 33.90 o -6 3 1 327.35 313.61 13.28 o -5 3 1 936.55 914.95 16.16 o -4 3 1 2315.87 2426.61 26.26 o -3 3 1 1773.70 1630.95 18.71 o -2 3 1 3621.31 3643.06 28.11 o -1 3 1 44.84 44.69 2.67 o 0 3 1 285.28 295.27 5.04 o 1 3 1 574.95 660.17 8.52 o 2 3 1 15.75 12.04 2.76 o 3 3 1 3526.30 3657.29 30.27 o 4 3 1 1948.05 1901.57 23.01 o 5 3 1 361.71 352.16 11.50 o 6 3 1 1058.14 1055.66 19.63 o 7 3 1 853.77 855.64 21.49 o 8 3 1 552.04 539.87 30.75 o 9 3 1 170.31 161.81 17.71 o -9 4 1 13.48 16.71 12.89 o -8 4 1 16.18 13.36 10.74 o -7 4 1 59.54 71.39 9.49 o -6 4 1 294.53 280.10 11.22 o -5 4 1 183.08 197.12 8.92 o -4 4 1 469.47 501.16 13.43 o -3 4 1 1042.87 1161.11 13.95 o -2 4 1 639.07 678.12 11.16 o -1 4 1 6.70 8.37 2.43 o 0 4 1 1106.90 1134.35 11.88 o 1 4 1 52.78 55.82 3.45 o 2 4 1 265.22 282.53 7.77 o 3 4 1 34.86 39.06 5.29 o 4 4 1 97.06 95.01 6.39 o 5 4 1 632.77 635.80 15.03 o 6 4 1 136.23 134.68 9.19 o 7 4 1 24.72 30.40 10.53 o 8 4 1 6.88 6.29 12.25 o 9 4 1 4.04 7.73 15.28 o -9 5 1 191.81 210.83 17.88 o -8 5 1 275.59 276.56 15.52 o -7 5 1 435.23 424.83 16.29 o -6 5 1 330.62 310.61 12.08 o -5 5 1 2769.94 2771.98 33.20 o -4 5 1 5183.74 5453.47 48.64 o -3 5 1 2.83 -1.08 3.33 o -2 5 1 471.89 528.52 9.01 o -1 5 1 360.30 312.19 6.22 o 0 5 1 742.70 678.36 8.54 o 1 5 1 28.65 39.88 3.38 o 2 5 1 62.71 29.90 3.55 o 3 5 1 1221.22 1216.51 15.44 o 4 5 1 236.55 233.69 7.87 o 5 5 1 931.96 970.52 18.20 o 6 5 1 2298.22 2249.49 30.55 o 7 5 1 1071.51 1049.35 27.37 o 8 5 1 85.89 106.92 17.72 o 9 5 1 76.50 82.85 17.08 o -9 6 1 22.88 32.92 17.64 o -8 6 1 0.23 -9.34 11.26 o -7 6 1 78.55 68.78 9.65 o -6 6 1 15.58 22.19 7.36 o -5 6 1 154.35 149.15 9.68 o -4 6 1 165.19 164.09 6.99 o -3 6 1 528.52 579.56 13.63 o -2 6 1 8.30 5.43 3.20 o -1 6 1 88.05 96.93 4.69 o 0 6 1 62.13 52.41 5.34 o 1 6 1 1068.58 1069.40 12.87 o 2 6 1 6.51 -0.60 3.46 o 3 6 1 433.11 434.76 9.91 o 4 6 1 35.93 33.61 5.74 o 5 6 1 28.22 17.55 6.65 o 6 6 1 19.78 17.06 9.08 o 7 6 1 239.29 244.41 22.13 o 8 6 1 2.98 2.49 13.44 o -9 7 1 329.86 366.84 37.95 o -8 7 1 70.58 87.11 13.21 o -7 7 1 377.70 383.57 15.27 o -6 7 1 569.33 552.04 16.95 o -5 7 1 15.60 8.64 6.60 o -4 7 1 593.11 612.01 12.53 o -3 7 1 646.82 564.30 11.31 o -2 7 1 1117.34 1120.70 14.38 o -1 7 1 9.10 9.15 3.49 o 0 7 1 2198.46 2200.22 27.36 o 1 7 1 2384.09 2302.45 21.79 o 2 7 1 262.67 273.12 8.19 o 3 7 1 1550.93 1613.00 19.79 o 4 7 1 2016.49 1980.50 26.00 o 5 7 1 493.04 513.43 14.55 o 6 7 1 11.53 11.55 8.31 o 7 7 1 510.02 522.52 19.66 o 8 7 1 302.56 310.68 19.64 o -8 8 1 63.26 34.95 13.51 o -7 8 1 105.27 114.91 11.24 o -6 8 1 2.04 -8.07 8.07 o -5 8 1 94.77 87.72 8.33 o -4 8 1 211.49 206.65 8.64 o -3 8 1 43.01 46.60 5.43 o -2 8 1 871.51 924.54 13.53 o -1 8 1 26.49 13.71 5.28 o 0 8 1 132.11 120.80 7.90 o 1 8 1 5.54 6.38 4.04 o 2 8 1 1205.28 1213.66 16.92 o 3 8 1 169.17 168.03 7.64 o 4 8 1 156.77 161.80 9.03 o 5 8 1 38.22 38.26 7.90 o 6 8 1 71.41 63.22 10.45 o 7 8 1 10.46 7.33 11.58 o 8 8 1 9.13 23.51 15.56 o -8 9 1 603.79 660.61 36.04 o -7 9 1 177.55 180.16 14.48 o -6 9 1 97.94 93.93 10.09 o -5 9 1 415.81 406.94 17.61 o -4 9 1 479.83 492.46 14.03 o -3 9 1 152.64 156.87 10.58 o -2 9 1 180.81 156.63 9.61 o -1 9 1 2302.61 2164.83 29.97 o 0 9 1 1215.09 1206.12 21.55 o 1 9 1 253.70 245.00 10.40 o 2 9 1 941.75 850.94 20.32 o 3 9 1 1627.01 1608.08 22.09 o 4 9 1 218.25 237.59 10.61 o 5 9 1 256.48 265.87 12.36 o 6 9 1 273.11 287.41 15.23 o 7 9 1 99.26 122.58 15.05 o 8 9 1 55.69 57.37 19.23 o -8 10 1 60.40 66.45 37.16 o -7 10 1 277.78 285.28 19.35 o -6 10 1 6.41 10.30 12.13 o -5 10 1 28.65 33.64 11.07 o -4 10 1 24.19 6.14 9.08 o -3 10 1 3.28 8.03 7.76 o -2 10 1 70.40 63.65 8.03 o -1 10 1 169.52 161.25 10.26 o 0 10 1 1186.95 1144.15 22.09 o 1 10 1 501.67 484.95 14.22 o 2 10 1 47.89 40.97 7.86 o 3 10 1 85.83 87.27 9.32 o 4 10 1 98.32 102.18 11.55 o 5 10 1 93.35 92.30 12.66 o 6 10 1 34.03 11.64 14.32 o 7 10 1 28.97 43.19 17.05 o -7 11 1 150.99 80.94 21.74 o -6 11 1 692.05 752.67 26.11 o -5 11 1 210.16 179.79 15.21 o -4 11 1 318.49 275.99 19.41 o -3 11 1 1001.62 948.99 22.27 o -2 11 1 35.00 38.67 8.64 o -1 11 1 2.95 -2.80 7.56 o 0 11 1 594.68 557.55 16.93 o 1 11 1 747.98 750.79 20.04 o 2 11 1 15.47 25.81 8.66 o 3 11 1 67.27 64.84 14.49 o 4 11 1 933.55 912.11 25.73 o 5 11 1 289.49 296.29 21.07 o 6 11 1 25.25 11.32 16.26 o 7 11 1 293.54 263.81 23.99 o -7 12 1 19.59 20.07 22.40 o -6 12 1 11.33 4.89 14.02 o -5 12 1 113.22 131.83 15.30 o -4 12 1 109.89 90.14 13.05 o -3 12 1 64.21 65.30 10.27 o -2 12 1 48.05 43.73 9.68 o -1 12 1 153.62 158.94 12.84 o 0 12 1 236.96 199.11 12.85 o 1 12 1 27.37 29.84 8.95 o 2 12 1 666.55 697.89 21.03 o 3 12 1 17.98 21.09 10.73 o 4 12 1 0.22 -5.86 11.63 o 5 12 1 71.37 101.61 24.48 o 6 12 1 15.59 9.62 17.71 o -6 13 1 39.11 25.21 18.00 o -5 13 1 766.89 751.98 27.06 o -4 13 1 629.09 689.34 25.19 o -3 13 1 15.15 5.19 10.86 o -2 13 1 7.38 23.07 9.50 o -1 13 1 1422.97 1490.86 32.49 o 0 13 1 55.85 62.36 10.49 o 1 13 1 66.76 56.85 12.02 o 2 13 1 273.42 314.05 16.26 o 3 13 1 402.35 413.23 24.41 o 4 13 1 26.90 19.96 13.22 o 5 13 1 173.85 196.58 21.18 o 6 13 1 569.68 635.09 40.69 o -5 14 1 106.66 122.54 18.64 o -4 14 1 60.27 77.21 19.80 o -3 14 1 4.33 9.76 13.20 o -2 14 1 392.40 474.83 22.06 o -1 14 1 4.67 -5.10 10.71 o 0 14 1 134.86 138.76 12.86 o 1 14 1 56.86 44.41 11.88 o 2 14 1 14.94 28.20 12.31 o 3 14 1 190.02 181.61 16.71 o 4 14 1 24.88 7.62 16.87 o 5 14 1 35.43 27.30 19.75 o -4 15 1 29.28 7.77 16.53 o -3 15 1 577.07 603.21 25.79 o -2 15 1 38.18 35.77 13.12 o -1 15 1 79.27 69.53 13.04 o 0 15 1 287.94 278.56 16.82 o 1 15 1 267.50 278.52 17.27 o 2 15 1 17.54 7.86 13.17 o 3 15 1 113.31 119.84 21.05 o 4 15 1 619.76 641.91 40.24 o -3 16 1 35.27 31.09 17.17 o -2 16 1 111.63 120.68 19.17 o -1 16 1 41.92 52.98 14.31 o 0 16 1 65.69 57.78 13.40 o 1 16 1 73.85 94.91 15.61 o 2 16 1 25.57 20.81 16.25 o 3 16 1 120.47 121.38 21.11 o -1 17 1 572.41 618.97 25.02 o 0 17 1 105.63 115.57 16.72 o -10 0 2 103.28 103.49 22.89 o -9 0 2 1332.89 1307.24 42.12 o -8 0 2 372.83 346.29 21.78 o -7 0 2 1019.09 1077.67 31.90 o -6 0 2 2584.56 2717.28 49.61 o -5 0 2 2237.63 2235.59 32.19 o -4 0 2 3.54 7.67 4.51 o -3 0 2 329.73 415.90 10.46 o -2 0 2 1179.24 1183.14 16.58 o -1 0 2 7900.23 8266.91 76.93 o 0 0 2 73.95 70.05 4.43 o 1 0 2 23047.80 24124.46 213.60 o 2 0 2 14242.53 14942.25 195.45 o 3 0 2 4.77 10.38 4.70 o 4 0 2 688.71 694.57 16.73 o 5 0 2 1333.47 1319.47 25.06 o 6 0 2 49.07 42.28 19.48 o 7 0 2 4.10 5.46 15.48 o 8 0 2 149.56 93.38 47.58 o 9 0 2 548.14 626.01 42.42 o -10 1 2 214.60 224.48 19.17 o -9 1 2 0.05 3.85 11.36 o -8 1 2 114.21 114.07 11.15 o -7 1 2 83.99 72.33 8.66 o -6 1 2 371.91 370.28 17.58 o -5 1 2 523.56 478.70 9.59 o -4 1 2 148.33 131.79 5.55 o -3 1 2 741.14 726.58 9.80 o -2 1 2 2174.76 2413.34 24.01 o -1 1 2 1998.31 2082.05 18.02 o 0 1 2 73.77 112.36 4.44 o 1 1 2 2093.11 2276.29 20.31 o 2 1 2 1600.98 1661.03 17.06 o 3 1 2 98.35 104.13 5.30 o 4 1 2 351.66 348.56 8.65 o 5 1 2 102.43 91.67 6.89 o 6 1 2 25.46 29.11 7.85 o 7 1 2 239.58 246.01 13.32 o 8 1 2 103.19 83.26 15.85 o 9 1 2 60.98 78.44 22.34 o -10 2 2 22.33 -5.81 16.10 o -9 2 2 19.06 10.93 12.10 o -8 2 2 707.69 685.95 20.59 o -7 2 2 146.45 140.37 10.53 o -6 2 2 364.90 349.85 13.84 o -5 2 2 300.79 305.90 11.48 o -4 2 2 3744.87 3836.88 35.45 o -3 2 2 888.99 951.02 12.01 o -2 2 2 195.34 173.11 4.75 o -1 2 2 27672.72 29586.33 184.10 o 0 2 2 2436.70 2469.98 19.34 o 1 2 2 223.29 247.10 5.18 o 2 2 2 1047.77 1059.73 12.25 o 3 2 2 3489.76 3263.99 28.22 o 4 2 2 1386.41 1421.13 17.34 o 5 2 2 54.01 46.49 6.19 o 6 2 2 445.89 452.99 19.68 o 7 2 2 335.71 322.89 17.03 o 8 2 2 9.56 31.64 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