#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/82/2018289.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_2018289_Fobs loop_ _publ_author_name 'Falvello, Larry R.' 'Forc\'en-V\'azquez, Elena' 'Mayoral, Isabel' 'Tom\'as, Milagros' 'Palacio, Fernando' _publ_section_title ; A square two-dimensional polymer of cobalt citrate cubanes ; _journal_coeditor_code GZ3201 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m359 _journal_page_last m363 _journal_volume 67 _journal_year 2011 _space_group_IT_number 114 _symmetry_space_group_name_Hall 'P -4 2n' _symmetry_space_group_name_H-M 'P -4 21 c' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.5738 _cell_length_b 12.5738 _cell_length_c 19.5895 _exptl_crystal_F_000 1886.00 _reflns_d_resolution_high 0.7368 _[local]_cod_data_source_file gz3201Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p804 T = 100 K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.85 _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' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+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 2 0 24307.54 28012.16 292.42 o 1 3 0 21850.74 22770.92 165.32 o 2 3 0 4579.56 5642.73 57.86 o 3 3 0 46278.16 50708.73 1242.11 o 0 4 0 5202.26 7162.98 205.05 o 1 4 0 3.77 120.52 16.66 o 2 4 0 81.66 60.96 24.37 o 3 4 0 63379.34 68299.09 559.61 o 4 4 0 92045.51 98833.62 804.59 o 1 5 0 6655.83 6886.54 106.06 o 2 5 0 379.83 284.10 28.41 o 3 5 0 19484.50 20712.73 412.47 o 4 5 0 7284.79 7941.84 173.82 o 5 5 0 18802.93 19219.32 222.82 o 0 6 0 254.89 441.03 31.84 o 1 6 0 708.04 727.28 28.49 o 2 6 0 57.03 37.78 19.81 o 3 6 0 15580.88 15369.01 168.88 o 4 6 0 49340.91 49713.23 215.93 o 5 6 0 6687.47 6698.69 134.39 o 6 6 0 4112.89 3960.55 141.14 o 1 7 0 1946.83 1963.55 40.94 o 2 7 0 19562.30 18352.43 537.91 o 3 7 0 4204.84 3993.60 56.62 o 4 7 0 459.76 368.59 44.99 o 5 7 0 502.12 567.79 56.67 o 6 7 0 7615.61 6993.48 405.29 o 7 7 0 17.47 46.95 106.59 o 0 8 0 369.90 288.55 47.54 o 1 8 0 9455.53 8626.84 116.79 o 2 8 0 31195.38 29873.30 359.88 o 3 8 0 71.04 95.41 33.68 o 4 8 0 15899.05 15979.02 205.91 o 5 8 0 597.25 594.42 65.63 o 6 8 0 12349.68 11811.26 158.39 o 7 8 0 1425.33 1426.96 95.90 o 8 8 0 13.50 -23.09 122.37 o 1 9 0 82.77 84.57 22.42 o 2 9 0 416.74 475.58 39.14 o 3 9 0 1598.82 1200.52 63.19 o 4 9 0 1277.75 1223.48 79.75 o 5 9 0 154.01 24.66 68.42 o 6 9 0 37.71 76.25 83.11 o 7 9 0 230.37 185.97 84.93 o 8 9 0 119.20 156.76 91.99 o 9 9 0 16851.42 17132.85 309.10 o 0 10 0 5882.13 6040.02 154.32 o 1 10 0 10708.25 10033.89 98.18 o 2 10 0 5061.95 4806.75 90.49 o 3 10 0 692.13 756.05 65.80 o 4 10 0 9234.30 9605.04 145.71 o 5 10 0 204.88 222.17 100.85 o 6 10 0 5850.52 5492.48 133.56 o 7 10 0 324.88 257.09 94.12 o 8 10 0 69.68 -8.22 95.92 o 9 10 0 2655.75 2688.44 127.66 o 10 10 0 25.43 156.68 145.80 o 1 11 0 240.91 217.77 63.28 o 2 11 0 12100.34 11966.84 132.49 o 3 11 0 1245.21 1292.57 76.75 o 4 11 0 533.89 548.00 112.97 o 5 11 0 407.84 319.13 110.05 o 6 11 0 12.54 12.59 90.42 o 7 11 0 2485.50 2654.42 121.22 o 8 11 0 1367.82 1447.62 113.33 o 9 11 0 421.40 413.02 105.73 o 10 11 0 128.62 156.87 106.63 o 11 11 0 678.03 682.99 167.04 o 0 12 0 3894.69 3554.38 178.42 o 1 12 0 14.95 45.88 77.00 o 2 12 0 4957.21 4921.63 110.40 o 3 12 0 10387.13 10034.69 134.08 o 4 12 0 4565.60 4624.74 158.23 o 5 12 0 36.35 57.66 111.07 o 6 12 0 490.85 402.73 121.63 o 7 12 0 2887.15 2644.71 154.97 o 8 12 0 5481.03 5349.53 189.36 o 9 12 0 237.85 313.57 133.70 o 10 12 0 2375.36 2760.05 169.04 o 11 12 0 423.13 530.65 231.66 o 1 13 0 764.40 922.88 91.74 o 2 13 0 1645.18 1400.35 96.77 o 3 13 0 282.18 319.05 112.55 o 4 13 0 5934.08 6223.06 177.53 o 5 13 0 308.63 383.49 119.49 o 6 13 0 183.86 126.17 120.64 o 7 13 0 296.94 287.57 129.87 o 8 13 0 91.95 105.01 134.06 o 9 13 0 926.44 1092.78 228.85 o 10 13 0 110.59 120.18 238.85 o 0 14 0 2458.85 2497.91 143.61 o 1 14 0 474.74 484.09 92.64 o 2 14 0 722.75 735.75 107.83 o 3 14 0 1835.57 2040.18 187.59 o 4 14 0 21.43 144.88 159.16 o 5 14 0 657.55 657.59 174.55 o 6 14 0 2722.48 2990.22 166.49 o 7 14 0 82.51 57.11 131.41 o 8 14 0 4224.21 4435.40 236.35 o 9 14 0 227.42 266.05 176.58 o 1 15 0 23.11 29.17 90.15 o 2 15 0 4.79 -1.43 162.28 o 3 15 0 1.50 95.29 165.58 o 4 15 0 1311.86 1415.02 192.20 o 5 15 0 1124.10 1106.10 190.38 o 1 16 0 123.90 34.47 147.07 o 2 16 0 1418.83 1467.84 274.66 o 3 16 0 1245.22 1350.51 282.86 o -2 3 1 46527.73 52928.67 716.38 o -1 3 1 2317.64 3004.21 97.70 o 0 3 1 6083.53 6053.27 76.62 o 1 3 1 2153.41 3072.41 34.48 o 2 3 1 47543.12 52857.09 317.06 o -3 4 1 5271.73 7012.02 90.15 o -2 4 1 1693.91 1517.24 33.57 o -1 4 1 16324.40 17857.00 70.56 o 0 4 1 9262.10 9109.09 107.27 o 1 4 1 15821.01 17412.43 101.46 o 2 4 1 2019.86 1861.27 29.24 o 3 4 1 4828.25 6255.59 97.14 o -4 5 1 67.45 70.09 41.70 o -3 5 1 615.57 644.26 39.25 o -2 5 1 21099.26 21276.13 516.55 o -1 5 1 16490.81 17453.02 96.11 o 0 5 1 51815.64 53617.14 200.68 o 1 5 1 15413.64 16190.97 85.84 o 2 5 1 21390.69 22799.26 186.45 o 3 5 1 458.47 467.04 35.93 o 4 5 1 66.19 52.74 33.21 o -5 6 1 2305.89 1904.44 54.97 o -4 6 1 8810.76 8876.83 174.00 o -3 6 1 9567.04 9974.53 82.63 o -2 6 1 15996.54 15637.18 237.13 o -1 6 1 43562.83 45660.75 150.68 o 0 6 1 12425.95 11832.81 83.84 o 1 6 1 43727.44 44595.62 612.54 o 2 6 1 16977.19 15570.62 481.42 o 3 6 1 9369.01 9875.18 80.70 o 4 6 1 8660.08 8886.65 72.84 o 5 6 1 2216.02 1872.99 53.82 o -6 7 1 680.85 601.09 73.10 o -5 7 1 2355.36 2197.55 72.30 o -4 7 1 89.57 81.81 53.49 o -3 7 1 9431.05 8980.71 93.35 o -2 7 1 5977.87 6115.90 92.34 o -1 7 1 2320.23 2237.16 43.35 o 0 7 1 10256.82 9739.13 109.19 o 1 7 1 2375.51 2233.39 68.60 o 2 7 1 5964.18 6053.60 119.23 o 3 7 1 9848.49 9389.43 164.82 o 4 7 1 90.04 100.37 37.65 o 5 7 1 2467.99 2273.02 65.67 o 6 7 1 499.01 356.49 54.69 o -7 8 1 2247.23 2322.34 104.03 o -6 8 1 543.51 537.81 85.68 o -5 8 1 5262.49 4914.76 98.13 o -4 8 1 15746.84 15292.88 151.96 o -3 8 1 1137.71 993.61 53.14 o -2 8 1 1438.09 1783.64 46.39 o -1 8 1 1237.23 1172.96 38.83 o 0 8 1 1015.09 1022.38 36.28 o 1 8 1 1247.11 1014.67 59.93 o 2 8 1 1215.18 1373.28 47.74 o 3 8 1 1191.52 1047.01 47.20 o 4 8 1 16017.77 15387.76 361.49 o 5 8 1 5404.92 5078.47 90.09 o 6 8 1 611.10 647.52 82.57 o 7 8 1 2277.42 2481.01 102.97 o -8 9 1 9532.12 8982.53 308.17 o -7 9 1 3.64 34.31 87.64 o -6 9 1 2433.39 2512.96 128.15 o -5 9 1 9174.96 9299.26 155.11 o -4 9 1 221.76 234.05 67.71 o -3 9 1 2380.15 2229.14 77.10 o -2 9 1 664.96 632.88 37.13 o -1 9 1 114.94 141.85 32.97 o 0 9 1 1.47 25.02 28.26 o 1 9 1 92.48 93.76 26.18 o 2 9 1 708.73 613.53 30.32 o 3 9 1 2283.28 2257.24 70.43 o 4 9 1 249.58 256.96 64.40 o 5 9 1 9394.34 9363.44 139.41 o 6 9 1 2672.63 2607.78 103.87 o 7 9 1 1.14 29.64 84.64 o 8 9 1 9312.35 8810.14 163.87 o -9 10 1 4366.93 4163.13 144.36 o -8 10 1 1380.10 1360.61 112.81 o -7 10 1 7649.29 7743.22 159.56 o -6 10 1 839.34 783.40 115.38 o -5 10 1 2185.66 2178.25 125.31 o -4 10 1 6483.03 6158.76 124.13 o -3 10 1 1081.07 1152.42 73.22 o -2 10 1 3338.49 3145.89 65.22 o -1 10 1 1153.09 1175.50 56.45 o 0 10 1 670.09 685.29 55.92 o 1 10 1 1208.58 1257.61 61.06 o 2 10 1 3382.21 3444.77 82.75 o 3 10 1 1313.71 1372.44 69.29 o 4 10 1 6590.24 6348.15 127.37 o 5 10 1 2517.94 2465.15 102.73 o 6 10 1 1055.76 1006.76 94.73 o 7 10 1 7303.88 7443.70 172.27 o 8 10 1 1428.48 1296.76 106.53 o 9 10 1 4544.19 4158.69 138.85 o -10 11 1 1949.09 2160.48 132.38 o -9 11 1 702.86 745.43 113.56 o -8 11 1 1682.24 1739.52 118.18 o -7 11 1 956.35 923.49 106.38 o -6 11 1 1211.10 1465.04 105.95 o -5 11 1 317.23 320.14 109.96 o -4 11 1 1931.75 1886.37 157.86 o -3 11 1 10097.53 9666.85 135.27 o -2 11 1 159.73 151.84 66.38 o -1 11 1 2103.23 1971.25 77.16 o 0 11 1 1589.17 1354.69 65.50 o 1 11 1 1968.12 1805.28 76.60 o 2 11 1 133.64 144.79 65.01 o 3 11 1 10248.20 9927.83 124.92 o 4 11 1 1933.54 1927.47 101.45 o 5 11 1 354.86 309.58 85.66 o 6 11 1 1107.39 1224.49 100.47 o 7 11 1 970.26 961.53 103.15 o 8 11 1 1659.69 1678.02 115.18 o 9 11 1 703.83 776.11 107.14 o 10 11 1 1993.66 2047.85 154.42 o -11 12 1 734.18 859.08 251.40 o -10 12 1 125.06 15.76 133.81 o -9 12 1 257.00 234.14 133.73 o -8 12 1 1022.08 1109.23 139.79 o -7 12 1 2148.29 2304.01 151.26 o -6 12 1 331.78 344.34 119.17 o -5 12 1 1696.00 1695.37 132.08 o -4 12 1 3120.35 2996.76 140.68 o -3 12 1 204.18 276.94 78.07 o -2 12 1 8102.73 8132.15 122.93 o -1 12 1 747.56 720.26 86.73 o 0 12 1 411.35 372.30 78.96 o 1 12 1 731.93 637.02 83.85 o 2 12 1 8014.62 7868.25 119.66 o 3 12 1 215.96 305.68 70.80 o 4 12 1 3297.59 3008.65 143.87 o 5 12 1 1679.05 1485.40 129.04 o 6 12 1 343.60 423.95 119.33 o 7 12 1 2355.49 2453.25 151.62 o 8 12 1 1013.52 799.43 134.49 o 9 12 1 272.68 227.26 129.57 o 10 12 1 170.18 127.59 135.20 o -11 13 1 184.88 363.31 259.78 o -10 13 1 1295.20 1463.63 277.86 o -9 13 1 413.62 629.72 176.73 o -8 13 1 2499.37 2686.73 168.13 o -7 13 1 200.13 146.90 126.36 o -6 13 1 452.38 450.85 126.79 o -5 13 1 145.63 256.87 121.03 o -4 13 1 2541.86 2550.11 146.62 o -3 13 1 3250.84 3220.77 149.21 o -2 13 1 966.31 1036.83 93.89 o -1 13 1 2795.51 2718.84 108.23 o 0 13 1 6082.97 5867.53 133.22 o 1 13 1 2956.69 2927.81 109.72 o 2 13 1 863.63 848.58 92.62 o 3 13 1 3301.91 3489.87 163.22 o 4 13 1 2406.94 2338.67 141.06 o 5 13 1 143.75 160.57 114.33 o 6 13 1 458.74 441.49 126.01 o 7 13 1 230.87 138.99 125.75 o 8 13 1 2531.31 2387.27 162.45 o 9 13 1 381.45 313.89 163.87 o 10 13 1 1393.48 1562.74 269.51 o -9 14 1 993.01 993.91 264.96 o -8 14 1 1322.94 1519.71 195.05 o -7 14 1 90.96 188.08 136.68 o -6 14 1 28.81 56.99 130.03 o -5 14 1 789.93 873.02 181.52 o -4 14 1 19.37 68.68 157.82 o -3 14 1 1224.33 1126.70 127.57 o -2 14 1 1456.88 1383.15 132.05 o -1 14 1 1191.99 1198.39 99.32 o 0 14 1 3658.30 3824.29 112.05 o 1 14 1 1189.93 1245.72 101.38 o 2 14 1 1453.14 1462.35 146.15 o 3 14 1 1224.79 1089.36 170.43 o 4 14 1 34.41 7.19 159.19 o 5 14 1 836.64 989.77 180.95 o 6 14 1 27.17 -4.27 129.77 o 7 14 1 96.09 133.95 132.52 o 8 14 1 1192.95 1249.08 186.55 o 9 14 1 1064.22 946.20 187.82 o -5 15 1 280.52 232.09 180.71 o -4 15 1 177.72 210.26 175.30 o -3 15 1 660.46 862.77 179.85 o -2 15 1 1684.63 1669.15 191.38 o -1 15 1 1498.32 1673.26 156.27 o 0 15 1 191.82 294.59 84.01 o 1 15 1 1452.91 1436.97 129.58 o 2 15 1 1761.80 2016.70 162.23 o 3 15 1 686.33 887.38 178.97 o 4 15 1 156.94 247.76 168.96 o 5 15 1 310.53 198.43 175.76 o 6 15 1 410.79 488.62 248.55 o -3 16 1 997.98 1234.78 283.23 o -2 16 1 1187.97 1075.90 265.86 o -1 16 1 690.14 696.07 243.87 o 0 16 1 28.44 12.09 190.87 o 1 16 1 702.09 614.87 160.58 o 2 16 1 1260.49 1129.86 200.18 o 3 16 1 1061.25 1170.81 279.27 o -2 2 2 14960.23 17448.81 141.02 o -1 2 2 13766.46 11407.03 889.82 o 1 2 2 13496.67 12347.59 227.78 o 2 2 2 17397.36 19052.16 724.17 o -3 3 2 8861.16 10356.08 113.37 o -2 3 2 28112.70 31354.49 228.53 o -1 3 2 7486.01 6857.89 58.55 o 0 3 2 3277.97 3295.92 46.25 o 1 3 2 7118.73 6523.57 55.40 o 2 3 2 30145.85 33072.91 222.38 o 3 3 2 8849.40 9685.04 210.65 o -4 4 2 4508.18 5039.90 122.04 o -3 4 2 1254.14 1069.36 32.91 o -2 4 2 7689.46 7766.79 71.22 o -1 4 2 10721.38 11889.77 72.66 o 0 4 2 47.51 156.85 27.69 o 1 4 2 9870.56 10737.51 53.33 o 2 4 2 7771.57 7861.60 83.92 o 3 4 2 1376.29 1148.02 33.38 o 4 4 2 4482.17 5306.13 69.18 o -5 5 2 38209.36 33390.84 1127.60 o -4 5 2 14768.11 14253.01 395.93 o -3 5 2 9793.60 9064.95 115.20 o -2 5 2 19019.46 19243.69 294.79 o -1 5 2 745.59 968.59 35.99 o 0 5 2 407.14 464.20 34.94 o 1 5 2 830.53 1044.91 30.47 o 2 5 2 19738.57 20132.59 154.36 o 3 5 2 8769.06 8308.04 59.23 o 4 5 2 15120.03 15526.40 96.49 o 5 5 2 37920.52 37841.67 228.60 o -6 6 2 1345.13 1223.22 174.44 o -5 6 2 1432.27 1309.41 61.56 o -4 6 2 12394.96 12496.51 237.02 o -3 6 2 14942.37 14344.26 337.59 o -2 6 2 1224.58 1045.78 45.77 o -1 6 2 10018.09 10370.83 99.09 o 0 6 2 3918.97 3547.05 52.22 o 1 6 2 9249.30 9181.21 159.91 o 2 6 2 1357.53 1056.05 30.72 o 3 6 2 15323.99 15362.95 125.12 o 4 6 2 12309.91 12694.75 75.77 o 5 6 2 1622.38 1597.21 45.66 o 6 6 2 1146.03 1160.98 79.99 o -7 7 2 5310.90 4989.02 173.95 o -6 7 2 7270.54 6140.93 309.77 o -5 7 2 8226.50 7742.58 109.55 o -4 7 2 12659.84 12463.72 166.54 o -3 7 2 19604.64 17147.52 848.80 o -2 7 2 3890.24 3396.91 48.75 o -1 7 2 2999.84 2704.86 47.06 o 0 7 2 10728.87 9397.22 99.12 o 1 7 2 2673.41 2191.28 91.59 o 2 7 2 3996.73 3509.42 43.45 o 3 7 2 19096.75 17892.30 439.58 o 4 7 2 12760.21 12354.92 116.42 o 5 7 2 8213.08 7772.91 83.94 o 6 7 2 7767.46 7717.11 106.47 o 7 7 2 4709.72 4607.26 157.33 o -8 8 2 3943.84 4489.75 184.93 o -7 8 2 162.82 221.52 87.01 o -6 8 2 2112.09 1952.72 120.65 o -5 8 2 1808.01 1971.88 77.32 o -4 8 2 9235.15 8927.68 123.80 o -3 8 2 3246.91 2415.21 95.12 o -2 8 2 6116.71 5971.22 69.00 o -1 8 2 14828.17 14237.23 88.45 o 0 8 2 1584.81 1958.90 47.02 o 1 8 2 14424.15 13736.46 89.16 o 2 8 2 5995.22 5561.62 104.70 o 3 8 2 3514.29 3123.44 57.96 o 4 8 2 9082.38 8754.50 186.33 o 5 8 2 1839.75 2083.08 61.43 o 6 8 2 2078.34 2108.59 91.57 o 7 8 2 171.85 178.13 79.31 o 8 8 2 3633.65 3889.12 161.80 o -9 9 2 109.03 48.34 136.40 o -8 9 2 2110.69 2082.26 119.24 o -7 9 2 1193.43 1302.64 103.59 o -6 9 2 2168.38 2073.57 126.23 o -5 9 2 4658.42 4629.41 105.11 o -4 9 2 6736.26 6623.85 118.09 o -3 9 2 4580.48 3769.26 246.10 o -2 9 2 10376.80 9976.17 80.04 o -1 9 2 2393.76 2434.38 50.63 o 0 9 2 7294.72 6531.43 70.09 o 1 9 2 2493.14 2547.90 68.10 o 2 9 2 10062.19 9468.92 116.35 o 3 9 2 4842.02 4636.48 68.46 o 4 9 2 6719.09 6553.30 80.66 o 5 9 2 4715.72 4734.95 93.82 o 6 9 2 2064.49 1974.55 96.63 o 7 9 2 1034.89 1100.62 90.83 o 8 9 2 2426.97 2118.86 109.84 o 9 9 2 123.64 182.25 129.10 o -10 10 2 3603.75 3881.14 300.29 o -9 10 2 329.36 324.19 107.82 o -8 10 2 2618.27 2924.60 129.26 o -7 10 2 1351.78 1350.71 111.12 o -6 10 2 695.69 599.87 117.27 o -5 10 2 862.49 812.03 113.15 o -4 10 2 4763.04 4328.21 124.05 o -3 10 2 2087.24 1984.79 80.69 o -2 10 2 370.07 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