#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017520.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_2017520_Fobs loop_ _publ_author_name 'Mohammadnezhad, Gholamhossein' 'Amini, Mostafa M.' 'Langer, Vratislav' _publ_section_title ; Two polymorphs of a lead(II) complex with 8-hydroxy-2-methylquinoline and thiocyanate ; _journal_coeditor_code SF3124 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m44 _journal_page_last m47 _journal_volume 66 _journal_year 2010 _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 90.368 _cell_angle_gamma 90.000 _cell_length_a 12.0369 _cell_length_b 5.7314 _cell_length_c 16.3269 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.6895 _cod_data_source_file sf3124Ibsup3.hkl _cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 310.90 _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 2 0 0 15515.53 13795.85 517.62 o 3 0 0 29556.81 25999.11 968.79 o 4 0 0 40320.85 36218.72 1347.32 o 5 0 0 3177.94 3361.66 164.97 o 6 0 0 49971.23 48448.26 1813.69 o 7 0 0 31499.70 30649.71 1154.25 o 8 0 0 3792.61 3741.11 210.20 o 9 0 0 7502.80 7476.27 339.56 o 10 0 0 32378.60 32657.69 1250.43 o 11 0 0 6313.62 6076.85 314.65 o 12 0 0 2716.08 2492.34 334.55 o 13 0 0 9212.91 9330.55 445.80 o 14 0 0 6436.95 7240.09 388.61 o 15 0 0 21.90 -175.66 278.17 o 16 0 0 4983.48 6052.96 434.08 o 17 0 0 3939.37 4385.96 440.53 o 1 1 0 11928.42 10934.70 277.23 o 2 1 0 48433.88 44126.83 1014.38 o 3 1 0 7482.85 6624.21 163.00 o 4 1 0 16961.25 15367.45 383.90 o 5 1 0 49917.79 45518.14 1048.46 o 6 1 0 17377.59 16205.39 441.95 o 7 1 0 3256.78 2842.82 111.63 o 8 1 0 17497.19 17640.43 488.13 o 9 1 0 9716.71 9272.70 283.42 o 10 1 0 125.40 51.78 85.37 o 11 1 0 7423.91 7698.11 263.96 o 12 1 0 7862.39 8022.70 278.67 o 13 1 0 643.87 599.95 178.51 o 14 1 0 2208.97 2351.51 226.11 o 15 1 0 5069.43 5295.62 297.81 o 16 1 0 1187.13 1235.31 241.61 o 17 1 0 229.92 44.44 609.55 o 0 2 0 908.00 897.44 143.98 o 1 2 0 6065.31 5982.07 255.45 o 2 2 0 31.51 -11.24 31.54 o 3 2 0 6479.65 5565.33 150.24 o 4 2 0 527.47 569.77 45.86 o 5 2 0 36.16 -35.59 44.06 o 6 2 0 44.71 14.36 48.81 o 7 2 0 3245.55 3045.44 106.78 o 8 2 0 444.01 325.26 64.95 o 9 2 0 3498.05 3350.30 148.54 o 10 2 0 905.72 864.95 109.66 o 11 2 0 255.36 334.47 116.45 o 12 2 0 15.76 92.27 128.32 o 13 2 0 601.04 387.53 145.89 o 14 2 0 26.68 181.88 267.45 o 15 2 0 2.81 -90.85 300.13 o 16 2 0 144.86 -77.00 337.64 o 1 3 0 8691.58 8108.90 306.71 o 2 3 0 5182.66 4808.25 173.06 o 3 3 0 1539.34 1588.08 111.95 o 4 3 0 2349.94 2392.54 116.55 o 5 3 0 10632.50 9580.95 247.17 o 6 3 0 2928.17 2895.48 177.87 o 7 3 0 1000.93 1005.99 85.47 o 8 3 0 4814.75 4621.08 158.80 o 9 3 0 2135.99 2235.04 212.99 o 10 3 0 166.26 36.29 194.02 o 11 3 0 2998.63 3346.09 280.78 o 12 3 0 1651.59 1257.80 323.62 o 13 3 0 126.47 290.56 269.75 o 14 3 0 383.31 169.48 303.75 o 15 3 0 1351.63 1201.62 356.47 o 16 3 0 291.87 -26.49 382.53 o 0 4 0 27752.64 26245.70 1590.89 o 1 4 0 15127.25 14567.07 503.02 o 2 4 0 2680.62 2790.80 112.96 o 3 4 0 31655.61 31022.46 789.93 o 4 4 0 13196.12 12735.79 413.09 o 5 4 0 102.45 31.87 99.18 o 6 4 0 11125.04 10527.44 364.50 o 7 4 0 16476.72 16068.86 525.94 o 8 4 0 1732.83 1803.73 158.51 o 9 4 0 7216.60 7251.65 409.82 o 10 4 0 12909.49 12821.84 1098.42 o 11 4 0 3810.79 4130.47 483.62 o 12 4 0 852.45 766.50 289.63 o 13 4 0 6697.54 6817.90 603.88 o 14 4 0 2046.69 2480.68 385.01 o 15 4 0 149.69 -22.21 388.11 o 1 5 0 9376.49 8970.86 503.76 o 2 5 0 24738.81 25197.62 827.99 o 3 5 0 1511.70 1702.69 144.76 o 4 5 0 8624.15 8505.28 323.23 o 5 5 0 17873.68 17840.43 582.54 o 6 5 0 8646.22 8061.14 322.50 o 7 5 0 1082.72 1173.99 164.91 o 8 5 0 13878.48 14283.34 577.57 o 9 5 0 5698.03 5696.21 369.23 o 10 5 0 34.86 -88.85 279.86 o 11 5 0 3948.35 4051.09 385.96 o 12 5 0 6423.79 6492.04 479.29 o 13 5 0 547.66 582.17 395.76 o 0 6 0 15763.29 15501.54 1234.53 o 1 6 0 3077.44 2892.59 322.71 o 2 6 0 373.79 319.20 247.33 o 3 6 0 2886.00 2857.18 449.99 o 4 6 0 3276.12 3449.60 355.74 o 5 6 0 212.23 -58.56 173.55 o 6 6 0 4159.07 4195.58 251.47 o 7 6 0 2913.19 3168.59 241.40 o 8 6 0 380.88 96.55 217.09 o 9 6 0 823.24 624.94 422.58 o 10 6 0 3059.95 3290.25 403.03 o 11 6 0 659.65 791.70 406.29 o 1 7 0 12.33 47.55 313.77 o 2 7 0 180.33 161.61 320.52 o 3 7 0 1.16 110.70 330.95 o 4 7 0 50.54 24.02 343.01 o 5 7 0 3.08 303.47 360.51 o 6 7 0 0.91 34.47 379.54 o 7 7 0 9.48 282.75 412.87 o 8 7 0 147.30 102.38 601.95 o 0 8 0 3519.22 2912.73 704.76 o 1 8 0 959.54 592.92 450.07 o 2 8 0 458.95 -306.98 436.01 o 3 8 0 2547.94 2592.22 508.52 o 4 8 0 1369.91 1307.52 514.89 o -17 1 1 1918.00 2140.08 361.23 o -16 1 1 1694.18 2140.41 228.92 o -15 1 1 0.92 23.32 181.85 o -14 1 1 2118.73 2434.76 188.76 o -13 1 1 4925.96 5389.04 228.22 o -12 1 1 992.08 1061.33 128.20 o -11 1 1 7019.58 7465.76 256.08 o -10 1 1 8662.16 8703.36 333.47 o -9 1 1 1938.98 2105.66 111.12 o -8 1 1 1710.39 1648.91 124.78 o -7 1 1 19474.22 17926.44 490.10 o -6 1 1 4256.21 3900.33 167.93 o -5 1 1 22.45 -8.46 38.34 o -4 1 1 7985.93 6870.95 172.83 o -3 1 1 32032.94 28800.50 670.59 o -2 1 1 5068.86 4954.78 126.55 o -1 1 1 10913.58 10227.69 242.13 o 0 1 1 25945.79 24625.42 721.93 o 1 1 1 9937.64 9774.92 291.45 o 2 1 1 751.90 760.78 41.25 o 3 1 1 53509.38 49114.36 1134.54 o 4 1 1 9509.57 8231.42 200.60 o 5 1 1 1345.10 1257.34 52.05 o 6 1 1 7761.82 7279.93 214.56 o 7 1 1 17546.14 17392.70 473.17 o 8 1 1 469.86 548.50 69.08 o 9 1 1 9246.08 9094.65 256.28 o 10 1 1 8681.41 8520.04 275.09 o 11 1 1 1122.19 1062.97 118.09 o 12 1 1 273.62 376.19 121.24 o 13 1 1 4695.46 5052.06 226.57 o 14 1 1 1545.21 1815.22 194.25 o 15 1 1 775.44 939.03 206.68 o 16 1 1 1434.43 1314.98 302.07 o 17 1 1 1696.31 1673.98 384.57 o -16 2 1 1866.21 2061.91 461.07 o -15 2 1 5609.09 5612.87 439.92 o -14 2 1 2387.51 2571.35 311.62 o -13 2 1 2633.52 2649.57 227.08 o -12 2 1 14820.29 15570.59 470.79 o -11 2 1 9964.35 10207.63 333.25 o -10 2 1 359.88 381.95 97.89 o -9 2 1 13545.93 13359.11 385.88 o -8 2 1 34552.98 33354.70 829.85 o -7 2 1 2218.45 2312.25 89.42 o -6 2 1 23004.30 21462.02 509.57 o -5 2 1 54200.51 49724.21 1154.34 o -4 2 1 13457.60 12366.40 300.97 o -3 2 1 16787.03 15654.51 379.44 o -2 2 1 65053.96 58847.59 1471.44 o -1 2 1 32344.45 31198.37 716.42 o 0 2 1 843.05 822.18 62.36 o 1 2 1 30193.24 26891.26 802.42 o 2 2 1 50528.17 46834.65 1375.25 o 3 2 1 1994.37 1805.10 85.64 o 4 2 1 36418.24 32155.20 751.52 o 5 2 1 45132.14 41065.70 910.84 o 6 2 1 13983.33 12617.14 310.26 o 7 2 1 4685.64 4405.73 135.86 o 8 2 1 26567.57 25752.93 614.19 o 9 2 1 6195.73 6122.85 216.76 o 10 2 1 1510.30 1536.09 117.53 o 11 2 1 13153.59 12656.58 422.21 o 12 2 1 10587.09 10736.65 352.39 o 13 2 1 130.01 38.63 436.98 o 14 2 1 3933.50 3952.32 336.58 o 15 2 1 5940.01 6023.29 519.44 o 16 2 1 1041.14 1013.50 351.31 o -16 3 1 2977.20 2500.84 426.82 o -15 3 1 4.81 -188.02 345.34 o -14 3 1 4156.20 4464.02 446.83 o -13 3 1 5487.58 6328.33 409.96 o -12 3 1 566.41 493.63 247.43 o -11 3 1 4704.35 5111.78 332.07 o -10 3 1 16099.83 16869.79 708.11 o -9 3 1 2470.28 2314.23 138.17 o -8 3 1 3901.39 3777.59 138.95 o -7 3 1 15032.51 14367.40 362.12 o -6 3 1 18391.09 17343.13 426.74 o -5 3 1 29.86 -60.37 60.37 o -4 3 1 22018.74 20654.56 496.56 o -3 3 1 30601.70 28169.08 670.39 o -2 3 1 3301.49 3179.55 107.98 o -1 3 1 17373.38 16942.30 402.03 o 0 3 1 57417.59 54633.35 2245.53 o 1 3 1 10598.91 9646.63 309.88 o 2 3 1 8386.30 7924.15 261.41 o 3 3 1 12191.53 10853.46 346.85 o 4 3 1 15932.59 14562.09 505.59 o 5 3 1 661.98 600.91 83.77 o 6 3 1 29695.44 27736.87 850.84 o 7 3 1 13562.81 12154.92 399.71 o 8 3 1 2537.12 2626.71 160.80 o 9 3 1 3484.70 3307.92 237.90 o 10 3 1 16401.57 16659.44 697.36 o 11 3 1 2247.59 1885.15 240.60 o 12 3 1 2560.11 2698.98 334.66 o 13 3 1 6500.28 7080.06 428.63 o 14 3 1 2970.45 3133.43 355.15 o 15 3 1 185.91 223.99 343.46 o 16 3 1 3556.36 4302.85 458.38 o -15 4 1 736.85 632.46 399.68 o -14 4 1 185.73 164.64 354.01 o -13 4 1 677.50 733.48 321.92 o -12 4 1 1514.02 1183.59 296.09 o -11 4 1 1853.00 1679.05 282.16 o -10 4 1 270.62 338.88 228.45 o -9 4 1 2948.20 3326.11 275.81 o -8 4 1 2654.23 2647.24 227.73 o -7 4 1 401.47 324.73 124.29 o -6 4 1 1217.10 1355.82 128.17 o -5 4 1 7519.10 7084.80 265.88 o -4 4 1 568.09 676.16 86.37 o -3 4 1 2027.27 2191.88 114.67 o -2 4 1 3524.78 3626.28 180.79 o -1 4 1 4897.71 4478.90 146.30 o 0 4 1 116.80 41.22 63.72 o 1 4 1 6051.19 6078.81 192.99 o 2 4 1 4498.41 4104.87 178.82 o 3 4 1 20.93 2.61 89.99 o 4 4 1 2052.82 2209.24 134.32 o 5 4 1 5239.80 5215.87 216.27 o 6 4 1 1396.89 1156.56 123.81 o 7 4 1 670.35 649.33 152.28 o 8 4 1 1439.44 1399.80 148.59 o 9 4 1 173.70 193.38 198.26 o 10 4 1 67.94 181.32 222.13 o 11 4 1 1498.38 1458.43 270.71 o 12 4 1 1366.44 1061.82 286.23 o 13 4 1 2.24 34.14 304.21 o 14 4 1 171.30 316.98 482.28 o 15 4 1 757.33 844.31 401.00 o -13 5 1 414.90 333.64 392.51 o -12 5 1 3.98 -89.20 346.22 o -11 5 1 20.41 -71.80 309.12 o -10 5 1 832.29 471.66 284.67 o -9 5 1 484.86 542.97 256.50 o -8 5 1 393.75 509.94 175.34 o -7 5 1 901.15 1043.85 164.02 o -6 5 1 1616.86 1772.14 165.68 o -5 5 1 3.24 -129.01 129.01 o -4 5 1 1327.88 1462.22 145.53 o -3 5 1 474.84 606.91 128.70 o -2 5 1 11.08 40.60 119.45 o -1 5 1 1708.37 2165.81 165.79 o 0 5 1 5648.07 5725.33 249.04 o 1 5 1 445.53 407.18 122.64 o 2 5 1 1415.75 1700.90 146.51 o 3 5 1 1086.40 1067.09 136.98 o 4 5 1 621.20 828.73 136.98 o 5 5 1 176.41 -19.43 132.41 o 6 5 1 1501.48 1763.75 164.32 o 7 5 1 300.84 328.92 154.11 o 8 5 1 3.97 24.46 164.42 o 9 5 1 276.65 246.55 244.38 o 10 5 1 827.15 1096.50 289.11 o 11 5 1 137.73 48.12 308.21 o 12 5 1 379.15 348.84 345.99 o 13 5 1 395.47 224.88 390.24 o -11 6 1 2827.40 2657.03 436.70 o -10 6 1 2.17 317.62 358.13 o -9 6 1 4676.59 4581.65 553.87 o -8 6 1 4195.91 4093.70 395.40 o -7 6 1 314.54 261.02 202.42 o -6 6 1 3252.53 3578.23 238.98 o -5 6 1 12363.92 12994.21 766.97 o -4 6 1 2734.69 2726.76 331.50 o -3 6 1 3039.29 3307.00 363.94 o -2 6 1 8885.79 9089.70 588.78 o -1 6 1 4721.72 4688.12 391.46 o 0 6 1 13.91 24.41 242.30 o 1 6 1 9433.00 9907.89 624.34 o 2 6 1 7552.30 7445.19 516.78 o 3 6 1 148.58 144.16 247.75 o 4 6 1 3440.30 3452.00 223.32 o 5 6 1 12521.43 13603.36 565.12 o 6 6 1 2231.66 2302.20 210.03 o 7 6 1 2508.91 2872.90 236.62 o 8 6 1 5645.57 5767.87 312.55 o 9 6 1 2575.59 2878.42 354.10 o 10 6 1 60.35 -7.14 349.31 o 11 6 1 3842.09 3950.06 453.23 o -8 7 1 1047.19 515.74 610.20 o -7 7 1 7237.35 7665.03 622.53 o -6 7 1 4317.96 5080.21 512.56 o -5 7 1 114.60 247.14 364.98 o -4 7 1 5933.30 6322.87 527.71 o -3 7 1 7631.43 7835.93 591.13 o -2 7 1 696.65 567.63 333.08 o -1 7 1 5151.49 4419.65 440.63 o 0 7 1 12043.68 12029.29 768.78 o 1 7 1 2788.55 2931.36 391.23 o 2 7 1 1951.15 1890.57 563.99 o 3 7 1 11070.56 12094.29 775.03 o 4 7 1 4624.81 4476.45 464.25 o 5 7 1 113.74 -44.44 352.68 o 6 7 1 5165.75 6015.26 547.94 o 7 7 1 6592.43 7764.22 828.98 o 8 7 1 140.08 41.49 441.56 o -4 8 1 999.59 1090.98 496.55 o -3 8 1 635.18 451.05 463.91 o -2 8 1 4465.98 3827.45 533.66 o -1 8 1 1791.54 1445.51 459.16 o 0 8 1 73.80 111.99 431.76 o 1 8 1 1813.62 1951.16 477.86 o 2 8 1 3514.79 3495.46 516.05 o 3 8 1 182.55 273.83 452.86 o 4 8 1 2779.15 2861.27 703.15 o -17 0 2 3200.85 3445.68 438.09 o -16 0 2 4157.80 4425.21 368.73 o -15 0 2 27.91 -94.00 242.07 o -14 0 2 10308.96 10921.90 825.45 o -13 0 2 8679.67 9496.53 471.74 o -12 0 2 205.01 248.27 171.55 o -11 0 2 9055.92 9036.31 428.33 o -10 0 2 27923.79 27950.29 1075.67 o -9 0 2 5521.39 5187.89 298.03 o -8 0 2 15739.58 14512.48 580.60 o -7 0 2 40689.43 39120.00 1479.36 o -6 0 2 23687.34 22210.18 849.67 o -5 0 2 295.26 299.56 110.89 o -4 0 2 61254.63 58708.64 2176.75 o -3 0 2 27465.20 26680.09 1260.44 o -2 0 2 586.48 544.88 58.36 o -1 0 2 68101.22 28248.85 1996.79 o 0 0 2 76781.85 95091.09 10383.25 o 1 0 2 5190.69 5750.71 368.39 o 2 0 2 37252.27 36560.10 1359.74 o 3 0 2 92520.80 82575.03 2702.66 o 4 0 2 10848.98 9253.44 367.80 o 5 0 2 711.08 688.82 138.58 o 6 0 2 32226.39 27932.22 1047.84 o 7 0 2 23259.50 22028.79 836.73 o 8 0 2 486.15 354.11 91.71 o 9 0 2 17602.79 17259.01 686.98 o 10 0 2 26947.97 27964.07 1082.91 o 11 0 2 1387.49 1419.46 190.42 o 12 0 2 6726.22 6833.48 374.27 o 13 0 2 9298.19 10017.21 490.73 o 14 0 2 3399.33 3994.26 318.49 o 15 0 2 431.83 375.63 317.04 o 16 0 2 5617.25 6165.75 434.64 o 17 0 2 3155.70 3517.44 407.61 o -17 1 2 15.75 -171.28 249.91 o -16 1 2 2216.80 2512.48 244.23 o -15 1 2 3813.61 3913.47 229.74 o -14 1 2 646.43 652.23 193.86 o -13 1 2 1456.97 1657.68 156.60 o -12 1 2 8069.63 9009.16 324.35 o -11 1 2 5765.24 6080.95 232.52 o -10 1 2 31.35 9.68 93.22 o -9 1 2 9899.73 9671.31 300.91 o -8 1 2 11726.73 11242.45 329.95 o -7 1 2 300.90 333.76 72.54 o -6 1 2 13759.25 12885.28 360.11 o -5 1 2 36614.75 34073.25 851.49 o -4 1 2 12626.50 11806.33 287.83 o -3 1 2 17098.39 16199.80 387.76 o -2 1 2 30912.68 28996.99 680.48 o -1 1 2 15381.35 15212.85 356.73 o 0 1 2 87.40 95.88 18.92 o 1 1 2 34569.17 35704.67 1047.79 o 2 1 2 18521.71 18283.63 551.78 o 3 1 2 3.91 -20.53 26.11 o 4 1 2 22301.26 20273.09 477.74 o 5 1 2 42778.80 38774.41 957.44 o 6 1 2 4543.11 4126.56 117.82 o 7 1 2 10450.15 9597.17 292.57 o 8 1 2 17911.76 17411.29 479.72 o 9 1 2 5322.03 5079.10 184.52 o 10 1 2 1015.43 917.13 101.39 o 11 1 2 10958.79 11395.39 348.50 o 12 1 2 8341.27 8484.06 301.75 o 13 1 2 0.13 62.23 156.80 o 14 1 2 4633.39 5068.32 247.92 o 15 1 2 3578.44 3891.47 248.35 o 16 1 2 179.04 304.15 324.82 o 17 1 2 1456.54 1824.67 382.58 o -16 2 2 92.05 -55.99 546.26 o -15 2 2 51.41 -58.93 311.38 o -14 2 2 266.46 362.78 186.19 o -13 2 2 929.95 836.80 149.46 o -12 2 2 25.17 254.01 128.10 o -11 2 2 1086.05 1135.51 127.02 o -10 2 2 285.88 215.93 135.94 o -9 2 2 160.34 -3.50 87.06 o -8 2 2 93.59 -14.25 65.28 o -7 2 2 3074.31 2958.32 108.20 o -6 2 2 2702.32 2780.06 110.68 o -5 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