#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222577.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_2222577_Fobs loop_ _publ_author_name 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Bis[4-(dimethylamino)pyridinium] tetrabromidocobaltate(II) ; _journal_coeditor_code BT2980 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m859 _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 104.270 _cell_angle_gamma 90.000 _cell_length_a 10.4020 _cell_length_b 12.1601 _cell_length_c 16.9167 _exptl_crystal_F_000 1204.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bt2980Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 397.18 _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, -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 2 0 0 815.37 958.13 36.77 o 4 0 0 51783.86 49449.49 1510.06 o 6 0 0 83363.51 75708.21 2325.94 o 8 0 0 18650.83 18552.62 577.40 o 10 0 0 5091.62 4793.31 179.44 o 12 0 0 406.45 546.94 79.19 o 1 1 0 9405.30 9629.97 143.69 o 3 1 0 3325.83 3418.12 50.90 o 5 1 0 9964.20 10503.80 173.10 o 7 1 0 18476.64 17935.41 393.72 o 9 1 0 3801.08 3847.87 103.41 o 11 1 0 803.44 798.35 58.59 o 13 1 0 8.10 107.28 56.18 o 0 2 0 11008.28 10490.56 215.89 o 2 2 0 23446.96 21845.40 290.27 o 4 2 0 5526.15 5295.55 91.29 o 6 2 0 24510.98 24546.61 365.31 o 8 2 0 5645.34 5784.52 140.41 o 10 2 0 2058.44 2074.45 72.37 o 12 2 0 13355.80 13049.65 300.71 o 1 3 0 4944.27 5005.43 73.81 o 3 3 0 66317.85 61413.28 810.01 o 5 3 0 24055.77 24757.97 328.03 o 7 3 0 4011.56 4178.40 80.60 o 9 3 0 6611.44 6608.57 158.34 o 11 3 0 4268.66 4164.17 115.26 o 0 4 0 41723.19 39540.01 1367.44 o 2 4 0 13640.13 13646.62 197.67 o 4 4 0 12226.85 11941.53 144.82 o 6 4 0 6140.76 6196.14 85.35 o 8 4 0 1469.99 1545.83 59.22 o 10 4 0 6436.22 6438.75 158.86 o 12 4 0 520.39 568.13 52.52 o 1 5 0 9385.57 9866.45 170.94 o 3 5 0 48606.21 45275.10 920.68 o 5 5 0 173.94 166.50 11.70 o 7 5 0 3226.74 3265.57 56.66 o 9 5 0 11225.87 11247.73 257.41 o 11 5 0 2723.03 2634.56 89.22 o 0 6 0 3781.12 3449.41 84.95 o 2 6 0 16857.75 16507.08 239.83 o 4 6 0 30908.18 30745.18 400.54 o 6 6 0 1168.85 1173.35 23.48 o 8 6 0 2399.66 2457.62 76.44 o 10 6 0 7136.60 7187.58 176.27 o 12 6 0 117.31 113.39 51.13 o 1 7 0 1743.71 1798.18 37.72 o 3 7 0 17.62 45.73 15.69 o 5 7 0 14883.40 14896.75 196.92 o 7 7 0 106.37 84.83 14.20 o 9 7 0 11057.63 11006.24 252.27 o 11 7 0 3249.51 3192.37 107.34 o 0 8 0 28082.04 26502.55 542.57 o 2 8 0 2647.02 2715.08 42.24 o 4 8 0 5073.42 5059.60 124.28 o 6 8 0 3977.89 3915.69 58.65 o 8 8 0 11171.30 10979.25 251.87 o 10 8 0 14.70 0.80 52.71 o 1 9 0 51558.55 50498.75 727.46 o 3 9 0 19623.11 19247.44 280.81 o 5 9 0 1659.13 1756.39 33.77 o 7 9 0 25970.21 26296.37 447.36 o 9 9 0 317.64 306.26 58.82 o 0 10 0 13033.02 12713.77 266.66 o 2 10 0 177.03 145.77 16.64 o 4 10 0 9592.66 9517.59 143.65 o 6 10 0 211.91 203.50 18.34 o 8 10 0 5917.31 5484.98 198.43 o 10 10 0 33.49 7.95 65.26 o 1 11 0 2697.34 2662.33 50.75 o 3 11 0 32.37 50.25 20.36 o 5 11 0 8532.66 8569.24 126.99 o 7 11 0 1446.30 1472.47 50.82 o 9 11 0 4076.82 3968.12 159.52 o 0 12 0 3121.75 2991.99 78.78 o 2 12 0 2304.78 2331.25 56.49 o 4 12 0 11771.96 11725.30 231.82 o 6 12 0 11.33 -8.68 20.57 o 8 12 0 12.78 407.26 67.40 o 1 13 0 2087.04 2137.28 47.82 o 3 13 0 4926.42 4958.16 111.39 o 5 13 0 53.14 18.05 22.00 o 7 13 0 546.46 612.79 38.97 o 0 14 0 2121.41 2059.31 70.97 o 2 14 0 2191.55 2279.01 54.56 o 4 14 0 4524.16 4660.12 84.10 o 6 14 0 705.57 665.70 29.85 o 1 15 0 253.58 231.51 27.81 o 3 15 0 9493.26 10306.22 162.34 o -13 1 1 8841.25 8914.01 220.57 o -11 1 1 1667.81 1604.69 69.22 o -9 1 1 2201.21 2204.11 72.59 o -7 1 1 54661.59 52144.35 1125.85 o -5 1 1 21.72 26.40 16.81 o -3 1 1 105347.04 87998.73 1430.07 o -1 1 1 47530.60 43371.02 587.68 o 1 1 1 33984.48 31252.18 1103.92 o 3 1 1 15697.32 15397.63 269.02 o 5 1 1 24280.80 24549.95 426.93 o 7 1 1 13786.59 13877.74 307.34 o 9 1 1 614.31 552.69 38.21 o 11 1 1 5664.30 5879.35 150.59 o -12 2 1 118.15 218.02 46.99 o -10 2 1 693.88 719.23 55.39 o -8 2 1 6938.99 6842.66 161.43 o -6 2 1 1632.84 1430.68 53.84 o -4 2 1 1883.10 1875.80 25.02 o -2 2 1 11899.29 12363.01 163.77 o 0 2 1 23957.29 24156.43 311.96 o 2 2 1 17849.00 17475.20 272.80 o 4 2 1 1942.88 1903.15 28.62 o 6 2 1 66.76 111.83 8.59 o 8 2 1 18168.38 18687.99 411.66 o 10 2 1 722.19 801.13 56.54 o 12 2 1 931.87 991.48 66.94 o -11 3 1 632.75 707.64 53.02 o -9 3 1 1804.36 1851.37 64.89 o -7 3 1 16.81 45.77 19.42 o -5 3 1 6592.02 6707.89 82.50 o -3 3 1 967.01 1088.85 28.58 o -1 3 1 8526.27 8748.07 127.13 o 1 3 1 48215.18 46586.07 627.54 o 3 3 1 5179.30 5306.91 71.83 o 5 3 1 71486.27 69482.01 919.49 o 7 3 1 433.03 378.69 22.40 o 9 3 1 18748.39 18648.04 412.86 o 11 3 1 7783.14 7964.13 193.78 o -12 4 1 929.09 928.82 65.41 o -10 4 1 24778.69 24547.00 540.98 o -8 4 1 8174.09 8304.90 192.03 o -6 4 1 7031.68 7108.53 89.44 o -4 4 1 124022.57 113178.62 2135.86 o -2 4 1 42731.94 40653.14 687.76 o 0 4 1 50995.89 46635.76 713.27 o 2 4 1 12412.58 12141.97 176.93 o 4 4 1 57729.41 53199.84 1774.51 o 6 4 1 996.44 937.21 21.26 o 8 4 1 154.16 200.10 45.65 o 10 4 1 2941.56 2960.22 90.39 o 12 4 1 738.41 855.39 62.62 o -11 5 1 5367.62 5317.88 139.50 o -9 5 1 5165.43 5167.68 131.96 o -7 5 1 19406.46 19820.62 296.08 o -5 5 1 11401.74 11268.01 137.28 o -3 5 1 103439.25 94202.32 2744.06 o -1 5 1 19881.48 19456.21 317.33 o 1 5 1 4329.89 4207.31 55.92 o 3 5 1 47947.95 45635.05 658.20 o 5 5 1 5938.15 5770.30 80.28 o 7 5 1 2733.19 2799.26 50.90 o 9 5 1 577.45 619.77 46.90 o 11 5 1 1741.06 1692.98 77.59 o -12 6 1 5042.73 4774.74 131.86 o -10 6 1 949.22 907.07 63.22 o -8 6 1 3439.11 3425.21 93.22 o -6 6 1 129.32 115.91 12.92 o -4 6 1 4984.09 5185.24 71.42 o -2 6 1 5017.71 4878.80 74.06 o 0 6 1 4229.86 4521.13 68.89 o 2 6 1 34107.79 33229.89 443.18 o 4 6 1 14493.37 14599.49 197.32 o 6 6 1 13904.26 14096.09 189.22 o 8 6 1 13886.41 14387.31 419.16 o 10 6 1 1181.59 1243.88 130.08 o -11 7 1 10.61 26.33 45.68 o -9 7 1 832.74 788.05 55.32 o -7 7 1 6626.81 6811.08 102.29 o -5 7 1 1858.24 1862.13 32.21 o -3 7 1 247.79 238.88 12.19 o -1 7 1 2247.56 2268.79 39.09 o 1 7 1 20797.25 20150.64 292.43 o 3 7 1 9201.95 9166.77 174.91 o 5 7 1 10121.03 10083.52 135.13 o 7 7 1 5256.92 5219.24 76.72 o 9 7 1 14937.02 14611.56 328.49 o 11 7 1 512.97 491.56 49.77 o -10 8 1 1912.53 1883.06 74.41 o -8 8 1 9235.66 8868.51 207.06 o -6 8 1 3618.21 3727.36 55.98 o -4 8 1 16157.43 16002.32 347.41 o -2 8 1 737.43 740.66 49.06 o 0 8 1 47838.31 45238.41 651.61 o 2 8 1 8647.33 8714.03 120.04 o 4 8 1 78.94 107.41 12.21 o 6 8 1 30023.55 29838.62 434.92 o 8 8 1 663.64 655.16 63.08 o 10 8 1 250.35 232.75 46.09 o -9 9 1 227.76 248.08 63.91 o -7 9 1 249.36 178.63 40.93 o -5 9 1 123.06 165.45 21.50 o -3 9 1 408.46 385.55 26.24 o -1 9 1 0.71 3.90 13.68 o 1 9 1 778.20 707.89 44.25 o 3 9 1 2121.23 2083.24 40.84 o 5 9 1 1572.24 1526.56 32.22 o 7 9 1 1463.03 1417.65 56.89 o 9 9 1 223.49 196.91 65.19 o -10 10 1 3725.91 3737.18 156.10 o -8 10 1 2875.31 2800.91 120.83 o -6 10 1 16872.28 17358.89 258.06 o -4 10 1 14917.87 14964.44 315.35 o -2 10 1 2037.69 2075.93 41.24 o 0 10 1 25014.58 24381.12 354.92 o 2 10 1 2122.94 2066.98 40.91 o 4 10 1 448.58 433.11 19.83 o 6 10 1 14526.01 14486.68 194.33 o 8 10 1 225.13 218.31 55.50 o -9 11 1 268.43 296.11 66.24 o -7 11 1 1744.54 1889.95 66.36 o -5 11 1 2337.14 2345.37 49.38 o -3 11 1 187.76 177.64 24.70 o -1 11 1 3.91 -24.78 16.52 o 1 11 1 14193.98 14086.98 209.15 o 3 11 1 152.19 143.07 18.19 o 5 11 1 1283.95 1164.69 32.31 o 7 11 1 1385.79 1452.68 65.88 o 9 11 1 3274.78 3156.42 138.63 o -8 12 1 25.11 8.15 61.91 o -6 12 1 40.18 12.44 22.77 o -4 12 1 17.73 3.96 23.05 o -2 12 1 1749.66 1753.78 47.79 o 0 12 1 52.43 77.21 21.81 o 2 12 1 5318.40 5310.46 87.21 o 4 12 1 6878.76 6848.27 136.50 o 6 12 1 5625.83 5759.74 85.90 o 8 12 1 7750.35 7827.80 268.04 o -7 13 1 5716.79 6115.03 208.70 o -5 13 1 3619.53 3692.81 65.97 o -3 13 1 20117.11 20490.13 368.70 o -1 13 1 1306.57 1265.71 39.15 o 1 13 1 1690.09 1612.50 41.99 o 3 13 1 13211.39 13371.38 201.83 o 5 13 1 1320.18 1267.93 38.23 o 7 13 1 288.99 307.46 75.56 o -6 14 1 3058.48 3283.10 61.19 o -4 14 1 13236.27 13792.98 208.92 o -2 14 1 2418.70 2673.64 58.91 o 0 14 1 7975.56 8097.42 128.70 o 2 14 1 829.05 894.52 39.33 o 4 14 1 6064.50 6250.02 132.96 o -3 15 1 180.92 218.58 28.47 o -1 15 1 394.43 398.32 30.44 o 1 15 1 3255.45 3332.74 67.18 o 3 15 1 1076.26 1081.63 44.37 o -12 0 2 584.33 654.28 80.17 o -10 0 2 17643.81 16412.72 519.09 o -8 0 2 54841.26 53179.51 1623.29 o -6 0 2 42870.75 39541.33 1211.56 o -4 0 2 9401.96 8526.65 266.19 o -2 0 2 1824.88 2136.09 69.65 o 0 0 2 20564.26 21718.43 1148.62 o 2 0 2 645.20 842.65 34.18 o 4 0 2 1574.15 1810.93 68.82 o 6 0 2 4829.17 4505.94 153.24 o 8 0 2 509.65 540.44 52.21 o 10 0 2 8416.16 8354.39 280.82 o 12 0 2 1452.51 1422.23 112.95 o -13 1 2 294.92 447.67 54.03 o -11 1 2 753.61 689.99 49.87 o -9 1 2 535.92 484.66 38.35 o -7 1 2 16553.96 16061.77 353.74 o -5 1 2 12505.46 11729.63 258.25 o -3 1 2 104599.20 93815.09 1426.95 o -1 1 2 15135.24 15411.79 469.82 o 1 1 2 67162.23 62350.41 1517.67 o 3 1 2 568.49 475.94 20.93 o 5 1 2 27062.97 27427.02 593.50 o 7 1 2 3857.64 3703.42 94.51 o 9 1 2 16707.27 16768.02 372.56 o 11 1 2 1724.77 1675.26 74.39 o -12 2 2 526.08 588.75 53.80 o -10 2 2 184.41 197.63 36.98 o -8 2 2 5800.55 5538.77 133.64 o -6 2 2 1457.88 1543.16 35.31 o -4 2 2 2530.89 2595.38 36.93 o -2 2 2 91187.80 77821.13 1049.11 o 0 2 2 369.07 415.09 8.29 o 2 2 2 140462.16 114645.73 3798.90 o 4 2 2 53265.70 50348.64 878.60 o 6 2 2 15585.43 15691.92 234.56 o 8 2 2 22481.43 22748.45 498.11 o 10 2 2 268.93 275.19 38.27 o 12 2 2 8216.38 8391.08 206.01 o -13 3 2 219.01 256.75 56.23 o -11 3 2 8384.48 8343.58 201.50 o -9 3 2 3966.66 4020.18 106.85 o -7 3 2 6083.45 5975.50 110.42 o -5 3 2 401.02 341.26 19.35 o -3 3 2 50670.98 48822.88 645.96 o -1 3 2 4615.93 4747.95 62.41 o 1 3 2 1776.03 1826.33 24.93 o 3 3 2 9534.89 9524.53 143.34 o 5 3 2 3287.43 3399.01 55.56 o 7 3 2 4499.01 4794.71 91.86 o 9 3 2 569.22 649.34 50.63 o 11 3 2 16.56 64.21 43.17 o -12 4 2 482.54 491.27 53.75 o -10 4 2 6971.31 6851.38 167.76 o -8 4 2 14421.60 14709.63 327.84 o -6 4 2 46.90 64.48 9.62 o -4 4 2 31705.51 31456.70 412.56 o -2 4 2 11594.68 12594.62 182.73 o 0 4 2 1625.56 1816.87 22.05 o 2 4 2 26188.90 26117.29 358.27 o 4 4 2 101.19 136.36 12.51 o 6 4 2 247.91 266.63 14.31 o 8 4 2 8832.55 8932.23 205.05 o 10 4 2 1295.73 1371.00 66.63 o 12 4 2 420.69 471.64 53.56 o -11 5 2 4577.48 4476.63 123.44 o -9 5 2 1214.93 1243.67 56.72 o -7 5 2 12244.83 12785.02 155.83 o -5 5 2 10726.28 11094.64 139.77 o -3 5 2 2915.95 2545.37 41.03 o -1 5 2 7924.82 8188.62 104.48 o 1 5 2 11714.68 11532.96 146.10 o 3 5 2 13613.81 13477.97 196.29 o 5 5 2 2400.50 2359.67 37.45 o 7 5 2 3256.67 3324.89 57.97 o 9 5 2 2644.35 2789.96 99.72 o 11 5 2 847.58 807.24 63.01 o -12 6 2 1762.64 1764.40 90.81 o -10 6 2 8032.95 7919.27 189.38 o -8 6 2 881.56 841.70 50.96 o -6 6 2 947.62 851.13 24.22 o -4 6 2 28916.21 29053.24 378.58 o -2 6 2 5062.97 4978.48 75.57 o 0 6 2 4752.40 5404.02 77.91 o 2 6 2 10988.33 11398.17 144.22 o 4 6 2 7406.57 7538.44 101.85 o 6 6 2 671.76 688.66 22.65 o 8 6 2 828.68 868.91 51.30 o 10 6 2 62.45 -7.24 42.68 o -11 7 2 318.71 285.88 48.53 o -9 7 2 5900.16 5766.25 143.18 o -7 7 2 2172.63 2122.05 34.74 o -5 7 2 10547.55 10503.59 140.27 o -3 7 2 8261.36 7960.17 118.65 o -1 7 2 38004.75 37200.91 474.22 o 1 7 2 43150.31 41115.18 512.22 o 3 7 2 4232.63 4388.30 59.18 o 5 7 2 40752.14 40200.85 588.56 o 7 7 2 2486.13 2509.31 48.93 o 9 7 2 9218.26 9066.61 212.29 o 11 7 2 8836.31 8415.65 259.60 o -10 8 2 200.09 201.79 47.56 o -8 8 2 1396.32 1220.23 57.17 o -6 8 2 11640.16 11907.95 159.36 o -4 8 2 88.87 93.02 13.33 o -2 8 2 8002.66 8445.17 110.58 o 0 8 2 15958.13 15802.60 231.06 o 2 8 2 20588.29 19599.04 246.53 o 4 8 2 7621.97 7587.64 141.84 o 6 8 2 1872.46 1951.75 37.93 o 8 8 2 10911.71 10663.22 244.75 o 10 8 2 226.38 180.89 46.03 o -11 9 2 6006.02 5692.85 151.30 o -9 9 2 145.36 94.15 62.34 o -7 9 2 51147.86 51923.13 755.66 o -5 9 2 756.21 768.39 26.80 o -3 9 2 13291.09 13158.42 194.18 o -1 9 2 28201.73 28274.87 409.65 o 1 9 2 8910.70 8905.73 133.80 o 3 9 2 5342.24 4912.80 78.01 o 5 9 2 1507.67 1542.49 32.57 o 7 9 2 179.80 187.15 68.60 o 9 9 2 926.75 882.73 82.03 o -10 10 2 1306.14 1322.45 108.42 o -8 10 2 61.56 87.10 51.87 o -6 10 2 6307.94 6499.09 92.85 o -4 10 2 651.24 641.46 29.51 o -2 10 2 7046.14 7205.52 110.93 o 0 10 2 2325.02 2233.10 43.70 o 2 10 2 11439.09 11137.89 166.50 o 4 10 2 1547.90 1462.37 35.84 o 6 10 2 3884.18 3699.93 66.04 o 8 10 2 5358.58 5213.50 190.43 o -9 11 2 487.14 522.78 68.99 o -7 11 2 1475.54 1664.02 75.70 o -5 11 2 2170.80 2226.69 59.87 o -3 11 2 7435.00 7496.74 116.42 o -1 11 2 16164.11 16223.22 239.53 o 1 11 2 23388.94 22617.31 330.67 o 3 11 2 74.61 111.79 23.00 o 5 11 2 27045.61 26692.82 351.92 o 7 11 2 492.49 539.21 41.47 o 9 11 2 4055.60 4123.03 169.55 o -8 12 2 1876.86 1902.28 115.73 o -6 12 2 2.79 26.19 20.75 o -4 12 2 11066.93 11192.87 169.48 o -2 12 2 15.46 -12.18 19.48 o 0 12 2 156.22 151.41 20.14 o 2 12 2 2931.64 2906.48 56.58 o 4 12 2 752.26 748.91 34.88 o 6 12 2 722.42 774.55 38.02 o 8 12 2 908.38 921.98 98.19 o -7 13 2 2891.54 3054.24 76.07 o -5 13 2 1444.58 1443.28 39.92 o -3 13 2 1512.11 1483.21 42.84 o -1 13 2 2118.55 2158.75 48.15 o 1 13 2 765.23 790.98 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