#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:13:07 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180832 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016301.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_2016301_Fobs loop_ _publ_author_name 'Ruth, Kai' 'Kunz, Kerstin' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Setting ambiguity in C2/c with dibromidotetrakis(1H-pyrazole-\kN^2^)manganese(II) as an example ; _journal_coeditor_code BG3059 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m566 _journal_page_last m569 _journal_volume 63 _journal_year 2007 _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 118.864 _cell_angle_gamma 90.000 _cell_length_a 14.4301 _cell_length_b 9.4424 _cell_length_c 14.7250 _exptl_crystal_F_000 956.00 _reflns_d_resolution_high 0.8220 _cod_data_source_file bg3059Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa726 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 544.49 _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 4 0 0 8860.39 8751.85 874.38 o 6 0 0 13388.39 12815.93 470.73 o 8 0 0 869.97 695.44 330.49 o 10 0 0 2259.93 2863.98 350.16 o 12 0 0 15293.33 14327.02 364.45 o 14 0 0 2086.71 2696.01 448.85 o 3 1 0 1678.87 1421.35 397.47 o 5 1 0 24.22 13.33 256.01 o 7 1 0 1940.83 2001.35 218.54 o 9 1 0 241.73 530.19 196.48 o 11 1 0 3170.65 3459.35 231.70 o 13 1 0 4307.52 4508.32 228.09 o 15 1 0 482.43 517.87 208.18 o 0 2 0 248.11 475.58 591.50 o 2 2 0 16734.05 19495.76 1324.06 o 4 2 0 23291.43 21786.89 863.57 o 6 2 0 42975.82 38855.97 1253.63 o 8 2 0 11815.50 10888.01 299.68 o 10 2 0 129.03 90.77 192.26 o 12 2 0 34.95 181.80 184.86 o 14 2 0 132.69 298.27 208.80 o 1 3 0 8558.34 7215.17 378.03 o 3 3 0 2274.39 1851.81 318.29 o 5 3 0 47429.00 42492.62 457.47 o 7 3 0 44549.80 42393.19 783.40 o 9 3 0 716.49 606.15 211.80 o 11 3 0 1188.00 1022.45 172.97 o 13 3 0 639.02 864.43 310.92 o 0 4 0 2587.68 4168.56 833.95 o 2 4 0 813.36 915.77 307.09 o 4 4 0 3872.42 3857.10 264.92 o 6 4 0 10418.72 11021.73 732.82 o 8 4 0 1612.10 1853.13 293.25 o 10 4 0 176.39 310.29 179.03 o 12 4 0 660.50 883.01 189.97 o 14 4 0 968.01 763.92 225.47 o 1 5 0 49546.87 46370.69 873.91 o 3 5 0 3245.14 2873.54 265.19 o 5 5 0 6840.25 6361.08 263.08 o 7 5 0 2894.75 2695.32 240.22 o 9 5 0 404.70 559.21 212.76 o 11 5 0 9223.59 8638.75 241.83 o 13 5 0 4691.03 4044.25 223.85 o 0 6 0 38529.31 55427.76 796.55 o 2 6 0 23529.36 29459.45 1563.98 o 4 6 0 386.00 723.03 278.53 o 6 6 0 2752.95 2594.53 240.46 o 8 6 0 233.45 572.77 219.73 o 10 6 0 1627.44 1645.42 254.07 o 12 6 0 2682.20 2317.67 220.08 o 1 7 0 758.70 633.87 281.73 o 3 7 0 262.55 71.50 218.92 o 5 7 0 3292.41 3041.10 302.43 o 7 7 0 6341.97 5962.44 258.10 o 9 7 0 888.71 849.79 251.00 o 11 7 0 60.17 -98.65 218.60 o 0 8 0 12570.79 17709.48 538.77 o 2 8 0 388.01 603.39 246.09 o 4 8 0 4603.45 4778.83 493.88 o 6 8 0 16233.78 14174.11 387.25 o 8 8 0 8337.33 7657.21 323.07 o 10 8 0 111.58 338.22 244.55 o 1 9 0 609.24 466.71 242.66 o 3 9 0 1533.03 1607.32 230.85 o 5 9 0 7615.21 6619.80 405.94 o 7 9 0 3271.61 3444.26 260.85 o 9 9 0 174.84 430.13 259.78 o 0 10 0 7837.97 10915.81 428.99 o 2 10 0 3921.06 4560.64 296.98 o 4 10 0 1.47 105.79 293.38 o 6 10 0 575.20 748.06 232.15 o 1 11 0 8107.75 7231.49 314.56 o 3 11 0 140.57 125.05 289.06 o -15 1 1 2866.03 2810.60 211.17 o -13 1 1 4287.48 4414.34 244.27 o -11 1 1 141.09 459.15 216.51 o -9 1 1 15075.69 14197.81 321.66 o -7 1 1 18640.00 18550.97 855.35 o -5 1 1 758.37 708.86 280.30 o -3 1 1 5283.50 5191.36 390.27 o 1 1 1 183.26 374.30 418.10 o 3 1 1 3032.56 2419.69 349.81 o 5 1 1 12461.64 10928.90 296.24 o 7 1 1 4.17 173.41 198.43 o 9 1 1 5874.26 5659.85 239.16 o 11 1 1 7592.17 7937.00 244.58 o 13 1 1 37.14 164.01 203.76 o -14 2 1 3051.10 2985.71 223.49 o -12 2 1 1094.03 1316.85 215.59 o -10 2 1 1726.63 1731.33 209.87 o -8 2 1 12327.81 12061.09 327.20 o -6 2 1 1297.69 1145.31 232.25 o -4 2 1 3510.42 2801.01 339.99 o -2 2 1 37600.33 34500.18 754.19 o 0 2 1 8124.11 6436.29 570.99 o 2 2 1 3836.41 3188.25 371.64 o 4 2 1 24306.99 22492.99 381.20 o 6 2 1 2786.02 3030.73 241.13 o 8 2 1 776.88 950.80 195.94 o 10 2 1 5004.28 5414.18 280.55 o 12 2 1 726.08 925.39 208.88 o 14 2 1 239.41 96.04 229.45 o -15 3 1 144.30 514.50 249.09 o -13 3 1 1367.19 1866.16 194.73 o -11 3 1 61.32 103.41 181.20 o -9 3 1 450.12 539.20 195.19 o -7 3 1 4934.80 4494.76 260.22 o -5 3 1 1616.78 1563.90 258.77 o -3 3 1 18888.44 22194.37 1006.61 o -1 3 1 309.33 323.25 386.07 o 1 3 1 0.64 206.88 372.63 o 3 3 1 1182.13 1727.05 337.81 o 5 3 1 3200.66 3111.18 231.38 o 7 3 1 381.34 384.02 228.22 o 9 3 1 5483.70 5524.58 250.28 o 11 3 1 11.84 111.09 175.80 o 13 3 1 77.99 -194.98 194.98 o -14 4 1 3013.42 2874.04 226.35 o -12 4 1 888.01 940.42 195.00 o -10 4 1 3210.16 3158.32 209.29 o -8 4 1 12033.32 11313.17 369.63 o -6 4 1 3118.34 2999.47 217.92 o -4 4 1 7441.40 7100.21 305.75 o -2 4 1 26339.61 20827.58 528.18 o 0 4 1 9232.14 8992.91 395.18 o 2 4 1 5506.96 5026.35 362.34 o 4 4 1 18882.62 16348.44 317.23 o 6 4 1 6503.10 6548.21 288.80 o 8 4 1 1306.12 1251.48 224.46 o 10 4 1 5785.65 5734.18 246.46 o 12 4 1 1610.84 1686.79 208.55 o -13 5 1 1777.89 1640.01 218.37 o -11 5 1 394.84 502.43 215.80 o -9 5 1 757.96 573.18 223.35 o -7 5 1 1961.99 1697.56 238.46 o -5 5 1 749.20 789.47 229.85 o -3 5 1 3372.98 3759.64 265.38 o -1 5 1 191.92 289.56 267.00 o 1 5 1 0.89 79.33 265.52 o 3 5 1 300.51 93.32 239.52 o 5 5 1 1295.08 1331.05 231.20 o 7 5 1 106.34 -85.86 206.45 o 9 5 1 3294.53 3194.84 230.90 o 11 5 1 50.64 269.85 234.13 o 13 5 1 138.43 330.00 192.62 o -12 6 1 234.06 560.16 230.93 o -10 6 1 1659.84 2117.72 230.95 o -8 6 1 1851.38 1846.06 229.09 o -6 6 1 1619.64 1657.46 252.79 o -4 6 1 1725.27 1714.99 246.19 o -2 6 1 7026.18 5823.33 386.66 o 0 6 1 4383.51 4085.06 303.14 o 2 6 1 3817.38 3442.35 260.49 o 4 6 1 4596.81 4378.02 313.93 o 6 6 1 1256.71 1116.00 211.36 o 8 6 1 355.81 570.34 214.02 o 10 6 1 1275.00 1436.62 256.97 o 12 6 1 524.91 682.94 222.30 o -11 7 1 291.71 507.61 207.60 o -9 7 1 5995.67 6088.92 272.39 o -7 7 1 9383.02 8746.33 393.83 o -5 7 1 185.38 489.68 237.28 o -3 7 1 6622.78 7962.50 342.63 o -1 7 1 9995.26 13170.14 398.73 o 1 7 1 7.81 112.61 243.25 o 3 7 1 7800.63 8261.87 665.71 o 5 7 1 5198.65 4363.69 312.59 o 7 7 1 98.26 508.92 231.27 o 9 7 1 3561.01 3732.44 258.49 o 11 7 1 3561.36 3633.72 258.65 o -10 8 1 223.79 -22.27 225.44 o -8 8 1 25.52 173.13 252.99 o -6 8 1 99.21 -42.92 254.84 o -4 8 1 1205.31 1238.27 292.30 o -2 8 1 371.53 592.70 287.20 o 0 8 1 0.77 77.20 239.33 o 2 8 1 2.79 41.28 202.61 o 4 8 1 450.69 319.47 241.35 o 6 8 1 693.22 709.40 242.51 o 8 8 1 4.05 308.17 267.75 o 10 8 1 44.67 163.04 235.40 o -9 9 1 2693.17 2923.24 354.65 o -7 9 1 4004.35 3890.93 279.63 o -5 9 1 0.96 179.56 279.14 o -3 9 1 2731.13 3489.16 270.55 o -1 9 1 4882.76 6743.70 313.74 o 1 9 1 73.64 43.73 245.78 o 3 9 1 4072.90 4253.60 299.10 o 5 9 1 3237.26 2777.75 267.49 o 7 9 1 53.80 -30.11 213.14 o -6 10 1 17.57 151.42 256.16 o -4 10 1 662.42 592.67 301.06 o -2 10 1 3937.93 3270.04 243.83 o 0 10 1 381.17 235.06 284.12 o 2 10 1 92.00 185.02 260.11 o 4 10 1 4043.96 3613.99 298.30 o 6 10 1 630.68 631.16 245.16 o -3 11 1 822.00 851.67 306.78 o -1 11 1 75.74 69.30 243.20 o 1 11 1 52.20 305.79 272.91 o 3 11 1 4.56 -85.43 320.68 o -16 0 2 933.67 728.04 319.84 o -14 0 2 1126.45 1603.71 305.62 o -12 0 2 2475.67 2682.83 342.41 o -10 0 2 26746.52 25212.00 825.37 o -8 0 2 16567.34 15384.79 461.93 o -6 0 2 2134.36 2055.63 370.43 o -4 0 2 74921.36 75938.32 15292.38 o 2 0 2 296473.47 271260.41 5007.30 o 4 0 2 75242.75 66078.30 3336.28 o 6 0 2 4836.22 4488.12 366.79 o 8 0 2 7391.06 7709.54 365.31 o 10 0 2 509.28 488.16 297.70 o 12 0 2 1308.04 1491.28 272.00 o 14 0 2 3726.35 4072.38 461.53 o -15 1 2 391.80 527.87 221.63 o -13 1 2 1204.76 1075.32 224.13 o -11 1 2 3452.16 2895.13 212.03 o -9 1 2 16126.71 15418.55 316.40 o -7 1 2 1245.25 1074.08 270.28 o -5 1 2 297.22 322.21 346.07 o -3 1 2 1679.08 1380.39 406.59 o -1 1 2 9862.35 9417.04 580.52 o 1 1 2 14483.40 11977.99 415.69 o 3 1 2 21184.30 18667.09 460.91 o 5 1 2 7624.58 7751.16 321.11 o 7 1 2 152.17 333.33 222.39 o 9 1 2 11.45 85.38 224.98 o 11 1 2 1452.08 1468.01 210.20 o 13 1 2 822.99 880.85 226.08 o -14 2 2 3147.88 3043.33 217.85 o -12 2 2 1172.23 1491.10 220.78 o -10 2 2 157.59 112.45 269.52 o -8 2 2 3138.62 3358.30 256.21 o -6 2 2 15540.79 15819.43 553.52 o -4 2 2 32334.33 36571.28 1092.86 o -2 2 2 105094.44 138517.36 2447.27 o 0 2 2 16531.66 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262.10 o 4 4 2 3018.15 2790.56 251.50 o 6 4 2 2993.73 2649.23 257.39 o 8 4 2 2244.52 1887.32 231.37 o 10 4 2 1125.48 1023.89 197.17 o 12 4 2 477.14 395.88 199.22 o -13 5 2 768.42 952.84 190.43 o -11 5 2 9035.96 8826.79 261.14 o -9 5 2 20154.50 20243.96 491.30 o -7 5 2 4020.87 4355.23 252.17 o -5 5 2 13463.57 12966.22 325.35 o -3 5 2 5025.26 4566.41 291.02 o -1 5 2 4428.37 4192.34 292.72 o 1 5 2 37594.98 33766.87 856.86 o 3 5 2 27512.23 24177.06 1130.82 o 5 5 2 8489.61 8453.37 303.15 o 7 5 2 5211.68 5177.39 242.80 o 9 5 2 1927.91 2147.73 252.90 o 11 5 2 274.69 344.19 190.36 o -12 6 2 2920.30 2758.49 265.99 o -10 6 2 6509.04 6282.15 268.36 o -8 6 2 5419.68 5695.31 489.04 o -6 6 2 689.52 778.66 215.18 o -4 6 2 5922.51 8186.60 343.41 o -2 6 2 213.98 492.06 279.24 o 0 6 2 23179.06 30716.59 1187.61 o 2 6 2 27529.87 28924.77 480.15 o 4 6 2 15672.74 13821.90 564.01 o 6 6 2 260.87 76.78 223.64 o 8 6 2 2917.09 2483.03 226.84 o 10 6 2 167.49 295.78 186.69 o 12 6 2 1254.46 1738.70 765.81 o -11 7 2 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