#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/22/2202269.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_2202269_Fobs loop_ _publ_author_name 'Carballo, Rosa' 'Casti\~neiras, Alfonso' 'Covelo, Berta' 'Garc\'ia-Mart\'inez, Emilia' 'V\'azquez-L\'opez, Ezequiel M.' _publ_section_title ; (OC-6-32)-Diaquabis(glycolato)cobalt(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m588 _journal_page_last m590 _journal_volume 59 _journal_year 2003 _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 91.454 _cell_angle_gamma 90.000 _cell_length_a 11.5388 _cell_length_b 5.8330 _cell_length_c 12.4477 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.7567 _[local]_cod_data_source_file ac6049Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rc354s in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.73 _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 62.03 77.98 3.13 o 2 0 0 6450.57 6127.79 85.70 o 3 0 0 13888.07 12873.99 113.47 o 4 0 0 3946.88 3988.21 58.45 o 5 0 0 458.33 536.63 23.64 o 6 0 0 3126.49 3075.38 60.71 o 7 0 0 1047.51 1021.08 37.85 o 8 0 0 1526.36 1499.91 48.89 o 9 0 0 311.00 330.54 25.51 o 10 0 0 191.77 198.14 22.60 o 11 0 0 417.65 420.51 33.39 o 12 0 0 1588.88 1691.85 66.72 o 14 0 0 27.98 33.39 16.08 o 1 1 0 7606.12 7385.56 65.10 o 2 1 0 873.95 911.23 76.89 o 3 1 0 5121.39 5202.76 72.80 o 4 1 0 273.43 299.60 9.75 o 5 1 0 6808.35 6533.17 111.60 o 6 1 0 540.11 535.35 15.37 o 7 1 0 1886.09 1811.07 33.23 o 8 1 0 882.78 901.80 33.87 o 9 1 0 196.68 199.45 12.53 o 10 1 0 103.65 104.87 12.56 o 11 1 0 412.49 411.73 22.67 o 12 1 0 62.22 78.29 15.73 o 13 1 0 235.59 243.59 20.50 o 14 1 0 101.48 123.13 17.42 o 0 2 0 27.55 34.17 6.33 o 1 2 0 2216.18 2287.95 26.23 o 2 2 0 67.84 68.13 3.53 o 3 2 0 1354.17 1488.92 15.81 o 4 2 0 394.00 429.10 12.17 o 5 2 0 2.70 2.07 4.47 o 6 2 0 112.26 139.92 9.26 o 7 2 0 388.19 412.87 15.20 o 8 2 0 69.18 64.19 8.70 o 9 2 0 65.33 70.79 9.30 o 10 2 0 10.52 12.50 7.43 o 11 2 0 25.28 24.98 8.44 o 12 2 0 3.09 5.23 13.76 o 13 2 0 15.38 21.21 11.35 o 14 2 0 3.30 7.94 12.80 o 1 3 0 7201.30 7228.49 103.56 o 2 3 0 932.33 981.99 13.01 o 3 3 0 3448.55 3355.00 27.26 o 4 3 0 938.56 1034.98 20.21 o 5 3 0 966.42 1025.31 21.56 o 6 3 0 77.64 82.44 8.34 o 7 3 0 35.12 33.67 7.30 o 8 3 0 3.65 8.50 7.03 o 9 3 0 319.37 305.80 15.87 o 10 3 0 243.47 233.58 14.81 o 11 3 0 267.68 258.03 16.29 o 12 3 0 8.17 10.00 8.71 o 13 3 0 46.65 29.41 10.77 o 14 3 0 7.93 18.84 13.13 o 0 4 0 3193.42 3372.47 63.42 o 1 4 0 58.28 60.70 6.47 o 2 4 0 4049.11 4218.43 32.20 o 3 4 0 191.13 196.65 8.96 o 4 4 0 5573.77 5696.23 53.99 o 5 4 0 85.85 94.98 8.85 o 6 4 0 778.04 799.36 21.85 o 7 4 0 702.32 699.48 21.50 o 8 4 0 826.78 868.28 25.27 o 9 4 0 87.04 89.17 11.08 o 10 4 0 286.00 282.85 16.91 o 11 4 0 50.60 57.23 11.06 o 12 4 0 159.97 163.25 15.94 o 13 4 0 43.92 57.51 16.08 o 1 5 0 1709.09 1737.06 29.87 o 2 5 0 1432.84 1453.89 38.63 o 3 5 0 1395.24 1429.64 26.24 o 4 5 0 97.08 101.29 9.65 o 5 5 0 422.51 427.93 17.07 o 6 5 0 73.72 63.91 9.43 o 7 5 0 854.31 853.80 43.58 o 8 5 0 99.59 103.91 11.37 o 9 5 0 505.12 520.27 21.93 o 10 5 0 36.99 33.12 11.90 o 11 5 0 28.50 32.49 11.18 o 1 6 0 6.92 17.31 13.18 o 2 6 0 98.42 86.94 16.02 o 3 6 0 2.99 8.91 14.79 o 4 6 0 69.32 84.02 18.92 o 5 6 0 261.13 281.01 28.29 o 6 6 0 91.71 74.34 20.15 o 7 6 0 23.70 24.93 15.76 o 9 6 0 3.08 27.58 19.63 o 1 7 0 153.98 126.07 21.05 o 2 7 0 70.35 60.77 19.12 o 3 7 0 340.47 334.54 23.74 o 4 7 0 7.77 9.05 12.46 o 5 7 0 77.69 81.01 15.80 o 6 7 0 16.07 21.48 13.85 o -14 1 1 31.99 46.60 13.27 o -13 1 1 1.74 30.48 16.73 o -12 1 1 207.62 223.73 18.84 o -11 1 1 7.72 3.69 8.66 o -10 1 1 59.71 60.84 10.75 o -9 1 1 307.37 306.46 17.91 o -8 1 1 4.79 6.35 6.97 o -7 1 1 1387.96 1443.14 18.88 o -6 1 1 2835.44 2839.22 24.90 o -5 1 1 419.41 397.59 8.13 o -4 1 1 951.90 1008.15 22.65 o -3 1 1 1384.85 1388.26 28.31 o -2 1 1 449.43 495.29 9.05 o -1 1 1 36.00 29.42 1.97 o 0 1 1 3732.71 3719.10 116.03 o 1 1 1 10026.02 10127.39 100.76 o 2 1 1 2779.76 2888.50 36.95 o 3 1 1 14688.42 14340.36 79.63 o 4 1 1 2043.22 2299.66 21.64 o 5 1 1 7666.30 7680.01 72.36 o 6 1 1 271.76 262.41 11.39 o 7 1 1 1510.13 1512.79 27.60 o 8 1 1 627.52 638.08 19.61 o 9 1 1 907.42 854.96 28.86 o 10 1 1 0.55 0.19 12.92 o 11 1 1 311.17 335.33 20.85 o 12 1 1 34.43 40.21 10.93 o 13 1 1 246.66 225.45 19.47 o 14 1 1 2.71 6.05 11.30 o -14 2 1 0.61 4.49 12.99 o -13 2 1 163.24 178.74 18.37 o -12 2 1 41.60 49.00 12.11 o -11 2 1 610.96 612.96 22.81 o -10 2 1 40.60 55.91 9.11 o -9 2 1 179.83 195.56 12.85 o -8 2 1 2368.61 2339.91 37.63 o -7 2 1 1438.52 1417.06 34.51 o -6 2 1 227.43 206.30 10.49 o -5 2 1 830.35 794.38 17.44 o -4 2 1 3346.52 3302.32 42.47 o -3 2 1 7117.11 7341.66 105.05 o -2 2 1 2504.58 2443.53 23.69 o -1 2 1 91.96 88.77 4.28 o 0 2 1 8082.43 8161.75 157.62 o 1 2 1 1810.08 1872.27 19.77 o 2 2 1 4729.95 4498.08 32.05 o 3 2 1 1137.08 1107.87 14.64 o 4 2 1 14186.49 14007.25 63.07 o 5 2 1 1176.61 1178.87 23.78 o 6 2 1 7252.32 7167.23 59.35 o 7 2 1 11.95 12.53 6.52 o 8 2 1 4063.55 4069.14 49.62 o 9 2 1 91.33 81.97 9.71 o 10 2 1 633.02 596.21 30.76 o 11 2 1 170.59 177.23 13.80 o 12 2 1 606.43 621.22 24.48 o 13 2 1 0.63 6.52 14.85 o 14 2 1 97.86 103.13 16.76 o -14 3 1 246.07 248.86 23.18 o -13 3 1 26.93 23.70 9.10 o -12 3 1 200.18 211.64 13.47 o -11 3 1 146.81 119.93 12.33 o -10 3 1 372.71 404.65 20.97 o -9 3 1 285.15 278.00 15.21 o -8 3 1 336.44 352.07 15.83 o -7 3 1 3.70 7.97 8.25 o -6 3 1 129.17 109.41 8.98 o -5 3 1 44.75 38.45 6.33 o -4 3 1 2233.11 2169.89 29.23 o -3 3 1 2236.42 2322.78 38.32 o -2 3 1 3157.74 3344.19 43.33 o -1 3 1 3263.61 3201.05 51.41 o 0 3 1 946.28 956.95 16.45 o 1 3 1 3262.98 3383.56 31.06 o 2 3 1 1122.06 1061.22 13.88 o 3 3 1 6104.51 6088.64 35.55 o 4 3 1 611.46 618.58 23.47 o 5 3 1 1811.94 1770.26 29.47 o 6 3 1 94.72 102.47 8.86 o 7 3 1 1029.65 1025.19 24.28 o 8 3 1 39.37 38.14 7.87 o 9 3 1 1140.08 1099.75 28.45 o 10 3 1 0.09 6.11 7.72 o 11 3 1 248.35 247.02 16.12 o 12 3 1 7.66 14.13 9.80 o 13 3 1 103.04 104.82 13.56 o -13 4 1 1.83 9.94 9.83 o -12 4 1 6.42 4.45 8.75 o -11 4 1 235.73 245.49 17.24 o -10 4 1 18.35 10.86 8.54 o -9 4 1 409.03 395.22 18.46 o -8 4 1 16.47 17.99 7.83 o -7 4 1 25.38 24.47 7.12 o -6 4 1 1.18 8.27 12.08 o -5 4 1 38.35 34.96 7.19 o -4 4 1 602.64 618.95 17.63 o -3 4 1 106.95 110.20 8.48 o -2 4 1 46.24 43.45 5.42 o -1 4 1 33.38 31.23 5.11 o 0 4 1 72.79 72.32 6.67 o 1 4 1 1503.21 1535.30 24.19 o 2 4 1 58.02 54.41 5.18 o 3 4 1 147.86 168.85 8.47 o 4 4 1 56.29 62.23 7.64 o 5 4 1 10.48 10.21 6.24 o 6 4 1 280.94 267.85 13.60 o 7 4 1 3.16 7.18 8.40 o 8 4 1 82.76 83.27 10.20 o 9 4 1 10.78 15.89 8.40 o 10 4 1 259.31 257.25 16.29 o 11 4 1 32.35 32.15 10.37 o 12 4 1 1.94 16.87 12.01 o -11 5 1 55.89 52.67 11.81 o -10 5 1 29.46 34.88 10.06 o -9 5 1 2.34 21.10 11.21 o -8 5 1 104.92 114.63 14.29 o -7 5 1 213.76 208.73 17.17 o -6 5 1 302.01 296.04 18.93 o -5 5 1 220.60 251.10 17.19 o -4 5 1 51.00 37.98 7.95 o -3 5 1 804.68 790.77 22.09 o -2 5 1 657.47 676.19 20.10 o -1 5 1 15.82 7.95 6.19 o 0 5 1 54.93 55.47 7.47 o 1 5 1 1183.02 1276.52 25.29 o 2 5 1 182.33 190.92 9.62 o 3 5 1 218.47 233.26 10.68 o 4 5 1 162.20 164.33 13.16 o 5 5 1 850.15 874.09 30.04 o 6 5 1 256.16 268.48 18.65 o 7 5 1 530.67 540.73 29.77 o 8 5 1 22.29 28.57 13.01 o 9 5 1 528.72 559.85 44.60 o 10 5 1 52.29 61.40 14.48 o 11 5 1 10.22 11.13 12.66 o -9 6 1 241.94 229.36 21.95 o -8 6 1 5.17 25.93 12.10 o -7 6 1 225.91 220.06 19.65 o -6 6 1 93.08 110.97 15.16 o -5 6 1 89.60 93.82 14.55 o -4 6 1 304.60 299.58 20.58 o -3 6 1 405.87 403.36 18.03 o -2 6 1 313.13 303.98 15.87 o -1 6 1 1122.22 1161.44 65.19 o 0 6 1 1246.69 1218.53 33.97 o 1 6 1 663.56 680.89 30.74 o 2 6 1 2082.82 1864.55 63.68 o 3 6 1 128.96 128.72 20.41 o 4 6 1 978.45 914.51 47.02 o 6 6 1 393.39 401.59 34.23 o 7 6 1 33.27 28.42 16.21 o 8 6 1 430.84 393.00 36.23 o 9 6 1 3.66 4.26 15.82 o -6 7 1 202.61 203.63 30.61 o -5 7 1 97.67 95.65 24.61 o -4 7 1 112.49 116.06 24.15 o -3 7 1 150.72 161.98 27.06 o 0 7 1 266.08 226.50 25.83 o 1 7 1 398.49 399.84 33.71 o 2 7 1 256.55 239.61 27.77 o 3 7 1 63.61 62.19 14.60 o 4 7 1 88.11 89.15 19.50 o 5 7 1 593.18 601.90 31.69 o 6 7 1 70.04 77.17 17.70 o -14 0 2 16.62 24.67 16.28 o -13 0 2 745.36 711.53 45.47 o -12 0 2 9.42 7.75 12.27 o -11 0 2 999.92 916.65 46.63 o -10 0 2 518.80 493.62 32.68 o -9 0 2 603.41 607.45 20.71 o -8 0 2 19.76 34.05 7.59 o -7 0 2 1356.25 1275.77 26.13 o -6 0 2 447.34 471.89 18.47 o -5 0 2 914.22 798.01 17.80 o -4 0 2 88.83 102.28 6.94 o -3 0 2 225.07 231.83 8.51 o -2 0 2 2793.52 3028.43 27.53 o -1 0 2 12813.02 11961.89 76.37 o 0 0 2 1108.53 1083.06 53.25 o 1 0 2 21046.48 19915.67 182.51 o 2 0 2 3.92 11.85 3.58 o 3 0 2 6399.49 6415.95 39.64 o 4 0 2 10904.09 10438.84 138.10 o 5 0 2 4062.96 4099.54 70.10 o 6 0 2 7782.73 7641.58 211.84 o 7 0 2 22.76 11.84 7.83 o 8 0 2 1173.14 1205.14 45.02 o 9 0 2 46.15 72.01 16.08 o 10 0 2 1824.19 1813.66 60.84 o 11 0 2 1199.11 1183.12 52.31 o 12 0 2 1110.96 1076.23 52.18 o 13 0 2 110.93 130.07 23.38 o 14 0 2 364.62 395.77 38.10 o -14 1 2 158.23 154.33 27.77 o -13 1 2 92.15 99.31 14.51 o -12 1 2 685.70 718.27 31.51 o -11 1 2 15.52 9.32 9.61 o -10 1 2 608.30 619.85 20.20 o -9 1 2 170.07 148.18 10.47 o -8 1 2 1103.00 1093.55 23.53 o -7 1 2 76.49 82.10 5.81 o -6 1 2 1829.24 1744.72 18.49 o -5 1 2 962.85 989.65 12.36 o -4 1 2 32.85 23.08 6.33 o -3 1 2 39.56 45.30 3.29 o -2 1 2 1398.09 1394.90 14.42 o -1 1 2 2943.98 2797.10 24.86 o 0 1 2 4108.42 4126.47 24.54 o 1 1 2 1704.70 1760.91 13.89 o 2 1 2 78.19 61.94 3.38 o 3 1 2 334.58 366.43 7.93 o 4 1 2 3634.55 3696.77 27.19 o 5 1 2 406.76 394.46 9.49 o 6 1 2 4899.23 4799.77 78.27 o 7 1 2 3067.92 3126.87 62.86 o 8 1 2 264.95 271.22 13.63 o 9 1 2 2004.52 2029.54 36.36 o 10 1 2 77.48 79.13 10.17 o 11 1 2 593.09 614.95 27.76 o 12 1 2 99.34 90.50 13.75 o 13 1 2 279.18 275.95 21.30 o 14 1 2 1.12 11.04 15.89 o -14 2 2 39.21 44.24 14.31 o -13 2 2 54.35 49.10 13.43 o -12 2 2 12.50 14.56 8.69 o -11 2 2 45.12 53.49 9.44 o -10 2 2 173.72 157.83 10.47 o -9 2 2 36.04 37.83 6.96 o -8 2 2 84.87 91.91 9.36 o -7 2 2 339.49 346.57 14.33 o -6 2 2 55.60 64.00 7.22 o -5 2 2 22.93 22.78 5.36 o -4 2 2 76.11 72.46 5.40 o -3 2 2 346.87 339.66 8.71 o -2 2 2 7207.69 7310.73 39.66 o -1 2 2 1675.63 1696.85 15.87 o 0 2 2 74.37 75.79 4.42 o 1 2 2 59.87 64.75 4.19 o 2 2 2 5757.66 6055.33 29.18 o 3 2 2 20.54 21.88 3.25 o 4 2 2 181.57 182.17 6.64 o 5 2 2 0.21 2.78 4.83 o 6 2 2 37.82 33.58 6.17 o 7 2 2 12.36 14.02 6.22 o 8 2 2 41.56 45.28 7.86 o 9 2 2 45.98 36.97 8.19 o 10 2 2 210.24 201.48 13.75 o 11 2 2 4.25 19.63 9.97 o 12 2 2 11.41 8.65 10.05 o 13 2 2 12.22 10.54 9.18 o 14 2 2 8.84 14.17 12.09 o -13 3 2 31.65 40.05 11.51 o -12 3 2 165.07 166.51 12.60 o -11 3 2 8.18 22.85 7.75 o -10 3 2 614.62 629.01 19.72 o -9 3 2 286.67 279.66 13.15 o -8 3 2 37.77 28.21 6.51 o -7 3 2 199.08 235.23 14.62 o -6 3 2 756.50 732.63 19.48 o -5 3 2 139.82 147.51 8.16 o -4 3 2 226.01 263.59 10.79 o -3 3 2 844.97 851.06 15.26 o -2 3 2 972.69 1000.26 15.43 o -1 3 2 3.52 8.24 3.07 o 0 3 2 3275.95 3481.21 68.36 o 1 3 2 1261.99 1302.49 30.45 o 2 3 2 3971.80 3962.47 33.48 o 3 3 2 551.71 511.68 10.13 o 4 3 2 163.91 181.24 7.73 o 5 3 2 1430.03 1434.16 25.40 o 6 3 2 990.85 978.99 22.53 o 7 3 2 18.18 16.58 6.71 o 8 3 2 6.59 6.53 8.45 o 9 3 2 1856.93 1780.54 35.90 o 10 3 2 296.71 291.14 16.59 o 11 3 2 289.84 281.76 17.06 o 12 3 2 12.19 7.80 9.04 o 13 3 2 158.21 170.17 15.71 o -12 4 2 83.01 86.61 10.90 o -11 4 2 734.77 746.22 23.50 o -10 4 2 7.87 7.88 8.63 o -9 4 2 961.07 984.23 24.50 o -8 4 2 12.41 11.01 6.36 o -7 4 2 381.91 402.92 15.40 o -6 4 2 4.45 6.44 5.65 o -5 4 2 809.07 849.64 18.85 o -4 4 2 105.60 103.67 7.60 o -3 4 2 2321.32 2362.96 28.67 o -2 4 2 160.63 164.86 8.25 o -1 4 2 1043.88 1055.03 20.19 o 0 4 2 413.50 392.58 12.58 o 1 4 2 926.62 993.22 23.71 o 2 4 2 842.05 815.12 15.74 o 3 4 2 2465.95 2513.83 29.29 o 4 4 2 438.75 450.51 13.32 o 5 4 2 1595.51 1639.71 29.27 o 6 4 2 1037.07 1004.95 24.46 o 7 4 2 875.22 887.72 26.20 o 8 4 2 1696.61 1782.38 50.96 o 9 4 2 362.90 366.44 18.01 o 10 4 2 771.97 770.50 26.40 o 11 4 2 35.40 47.63 10.34 o 12 4 2 240.74 247.78 22.47 o -11 5 2 5.63 27.03 13.36 o -10 5 2 272.85 263.16 17.58 o -9 5 2 2.23 11.10 9.04 o -8 5 2 997.05 1006.61 29.99 o -7 5 2 0.27 4.09 7.56 o -6 5 2 847.98 816.08 25.05 o -5 5 2 81.57 88.47 11.38 o -4 5 2 1170.45 1212.93 28.20 o -3 5 2 84.67 92.03 9.44 o -2 5 2 840.16 825.24 28.29 o -1 5 2 118.08 114.38 9.55 o 0 5 2 75.56 88.56 11.02 o 1 5 2 172.79 195.04 14.04 o 2 5 2 2217.68 2136.02 35.31 o 3 5 2 707.53 716.01 21.37 o 4 5 2 1414.22 1464.08 30.85 o 5 5 2 984.95 953.77 31.84 o 6 5 2 182.33 167.48 15.36 o 7 5 2 500.89 533.11 32.20 o 8 5 2 350.62 324.76 21.90 o 9 5 2 98.24 102.00 15.00 o 10 5 2 149.49 142.29 17.53 o 11 5 2 141.29 154.19 18.99 o -9 6 2 30.49 33.27 11.66 o -8 6 2 25.31 25.04 10.80 o -7 6 2 141.93 151.04 14.14 o -6 6 2 4.69 8.54 8.68 o -5 6 2 127.13 128.78 12.88 o -4 6 2 24.91 18.85 8.61 o -3 6 2 187.47 209.86 17.58 o -2 6 2 17.40 18.15 14.21 o -1 6 2 202.35 224.02 21.31 o 0 6 2 28.18 8.85 14.40 o 1 6 2 57.92 58.20 10.98 o 2 6 2 54.43 48.38 8.84 o 3 6 2 13.64 15.40 8.01 o 4 6 2 9.09 18.41 10.06 o 5 6 2 99.19 111.94 14.52 o 6 6 2 56.41 44.03 12.29 o 7 6 2 140.62 153.76 17.57 o 8 6 2 20.50 26.78 12.40 o 9 6 2 0.55 4.36 12.32 o -6 7 2 27.26 37.20 20.15 o -5 7 2 31.77 26.74 18.73 o -4 7 2 31.93 57.54 21.05 o -3 7 2 51.49 26.35 18.92 o 0 7 2 63.51 73.30 19.44 o 1 7 2 199.94 166.37 23.57 o 2 7 2 281.79 250.07 28.74 o 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