#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/36/2233659.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_2233659_Fobs loop_ _publ_author_name 'Kars, Mohammed' 'Roisnel, Thierry' 'Dorcet, Vincent' 'Rebbah, Allaoua' 'L. Carlos, Otero-Di\'az' _publ_section_title ; Redetermination of Hg~2~I~2~ ; _journal_coeditor_code WM2566 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i11 _journal_volume 68 _journal_year 2012 _space_group_IT_number 139 _symmetry_space_group_name_Hall '-I 4 2' _symmetry_space_group_name_H-M 'I 4/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 4.8974(9) _cell_length_b 4.8974(9) _cell_length_c 11.649(2) _exptl_crystal_F_000 532 _reflns_d_resolution_high 0.5571 _[local]_cod_data_source_file wm2566Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'import in i 4/m m m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 354.08 _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, y, -z' 'x, -y, -z' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' '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' '-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' '-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' '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 1 1 0 126746.00 125372.00 1720.98 o 0 2 0 109929.00 115132.00 2376.96 o 2 2 0 76965.60 72497.70 1686.73 o 1 3 0 64488.20 61115.90 844.77 o 3 3 0 32960.00 32785.70 1052.41 o 0 4 0 38782.90 38741.40 1037.49 o 2 4 0 28094.60 28379.80 570.63 o 4 4 0 11334.70 12996.60 720.02 o 1 5 0 17671.50 18216.80 343.40 o 3 5 0 9811.07 11204.80 499.35 o 5 5 0 3254.06 3862.03 608.40 o 0 6 0 8506.15 9347.95 366.55 o 2 6 0 6422.76 6438.00 391.82 o 4 6 0 2849.65 3662.32 419.80 o 6 6 0 791.00 1360.09 585.97 < 1 7 0 3254.06 3900.08 295.45 o 3 7 0 1924.24 1397.45 421.59 o 5 7 0 698.46 669.28 402.43 < 0 8 0 1309.10 1258.73 330.01 o 2 8 0 1016.30 1124.37 272.44 o 1 2 1 6686.71 6261.06 103.34 o 0 3 1 4270.23 4107.09 172.95 o 2 3 1 2810.69 2962.84 127.58 o 1 4 1 1895.31 2011.23 86.71 o 3 4 1 903.03 1137.12 146.63 o 0 5 1 903.03 1138.85 132.70 o 2 5 1 631.79 649.03 122.08 o 4 5 1 220.15 277.93 159.72 < 1 6 1 312.59 331.07 93.65 o 3 6 1 154.90 477.59 186.44 < 5 6 1 36.97 129.42 219.63 < 0 7 1 108.78 -74.40 204.25 < 2 7 1 76.18 201.38 158.87 < 4 7 1 25.62 439.83 318.74 < 1 8 1 25.62 -52.86 109.74 < 3 8 1 12.18 108.31 211.58 < 0 0 2 379.90 705.60 67.76 o 1 1 2 252.27 412.60 31.60 o 0 2 2 195.50 184.41 36.62 o 2 2 2 141.55 106.00 36.05 < 1 3 2 124.73 124.39 40.22 o 3 3 2 79.27 89.34 124.82 < 0 4 2 88.44 152.26 67.22 < 2 4 2 71.14 17.67 74.84 < 4 4 2 38.59 437.53 206.12 < 1 5 2 51.96 25.14 68.80 < 3 5 2 35.08 0.72 128.27 < 5 5 2 17.29 138.90 254.68 < 0 6 2 31.94 -4.02 106.58 < 2 6 2 26.63 548.13 211.44 < 4 6 2 15.90 14.22 190.18 < 6 6 2 7.08 173.09 353.07 < 1 7 2 17.29 -32.89 249.79 < 3 7 2 12.44 -95.23 182.14 < 5 7 2 6.53 310.41 582.32 < 0 8 2 9.76 192.19 336.12 < 2 8 2 8.31 162.74 156.86 < 0 1 3 1127.70 1452.83 58.12 o 1 2 3 737.76 782.43 35.04 o 0 3 3 584.66 477.65 69.36 o 2 3 3 480.15 341.82 65.49 o 1 4 3 396.31 372.28 58.89 o 3 4 3 272.31 293.58 118.21 < 0 5 3 272.31 167.19 96.95 < 2 5 3 227.41 115.91 144.93 < 4 5 3 137.39 81.16 158.58 < 1 6 3 161.61 291.01 337.40 < 3 6 3 117.35 292.30 179.26 < 5 6 3 64.07 78.14 211.15 < 0 7 3 100.57 312.56 217.76 < 2 7 3 86.42 6.32 134.16 < 4 7 3 55.20 140.05 290.30 < 1 8 3 55.20 79.43 182.71 < 0 0 4 103401.00 108163.00 2062.45 o 0 2 4 71769.40 71715.00 703.79 o 2 2 4 49927.90 50096.80 523.64 o 1 3 4 41927.50 41060.40 326.72 o 3 3 4 21650.20 21370.70 493.77 o 0 4 4 25415.00 25193.30 468.02 o 2 4 4 18493.80 18106.50 276.45 o 4 4 4 7525.51 8257.58 438.48 o 1 5 4 11693.10 11831.00 248.32 o 3 5 4 6518.86 6861.19 298.26 o 5 5 4 2163.41 1963.12 330.68 o 0 6 4 5655.14 5798.17 309.37 o 2 6 4 4273.00 4435.52 230.51 o 4 6 4 1893.54 1324.65 291.21 o 6 6 4 520.56 459.04 640.29 < 1 7 4 2163.41 2553.27 259.75 o 3 7 4 1275.92 1513.50 244.42 o 0 8 4 865.63 967.13 389.50 < 2 8 4 670.49 781.60 282.22 < 0 1 5 49290.30 48609.70 527.96 o 0 3 5 22967.70 22145.60 309.16 o 2 3 5 16203.00 16226.20 164.89 o 1 4 5 11603.50 11400.50 169.59 o 3 4 5 6146.79 6377.60 189.65 o 2 5 5 4527.77 4397.12 204.22 o 4 5 5 1869.75 1903.62 228.46 o 1 6 5 2499.44 2928.09 221.82 o 3 6 5 1403.95 1135.78 197.46 o 5 6 5 459.05 292.00 262.12 < 0 7 5 1057.52 1256.63 224.47 o 2 7 5 798.75 604.65 166.74 o 4 7 5 349.11 109.02 302.35 < 1 8 5 349.11 412.23 166.04 < 0 0 6 335.69 495.77 109.29 o 1 1 6 307.29 251.77 35.47 o 0 2 6 286.35 255.22 48.83 o 1 3 6 234.39 138.03 36.48 o 3 3 6 175.53 280.52 70.67 o 0 4 6 188.92 130.28 85.75 < 2 4 6 163.03 69.23 63.20 < 4 4 6 106.36 193.34 151.40 < 1 5 6 131.12 167.34 70.96 < 3 5 6 99.39 0.86 242.18 < 5 5 6 58.93 112.18 288.29 < 0 6 6 92.93 126.98 149.24 < 2 6 6 81.45 171.51 223.07 < 4 6 6 55.25 197.94 249.21 < 1 7 6 58.93 -81.87 152.69 < 3 7 6 45.48 218.05 220.20 < 0 8 6 37.29 -44.82 179.26 < 0 1 7 4979.18 5063.62 125.45 o 1 2 7 3619.90 3567.20 83.65 o 0 3 7 2691.84 2577.93 112.10 o 2 3 7 2030.89 2017.46 143.71 o 1 4 7 1550.62 1549.07 89.60 o 3 4 7 931.49 909.08 133.85 o 0 5 7 931.49 827.08 155.10 o 2 5 7 731.62 327.46 200.78 < 4 5 7 369.89 -60.04 429.03 < 1 6 7 461.42 164.60 145.78 < 3 6 7 298.06 82.45 199.65 < 5 6 7 130.52 299.63 303.22 < 0 7 7 241.23 42.09 176.96 < 2 7 7 195.98 298.19 179.98 < 4 7 7 106.88 -157.14 533.90 < 1 8 7 106.88 75.70 334.82 < 0 0 8 23675.60 24735.80 719.15 o 1 1 8 19711.20 19578.90 272.64 o 0 2 8 16496.20 15837.50 262.88 o 1 3 8 9908.54 9835.92 158.20 o 0 4 8 6113.99 5540.45 184.34 o 2 4 8 4479.38 4675.90 189.72 o 1 5 8 2843.27 2837.27 154.91 o 3 5 8 1577.73 1970.20 532.33 o 5 5 8 505.39 644.32 416.09 < 0 6 8 1365.00 1242.92 204.07 o 2 6 8 1024.30 375.84 289.24 < 4 6 8 439.59 139.03 277.21 < 1 7 8 505.39 575.23 195.19 < 3 7 8 290.09 290.00 302.78 < 0 1 9 60620.20 63630.50 746.09 o 1 2 9 43877.70 43174.50 359.57 o 0 3 9 32061.60 31646.50 405.61 o 2 3 9 23628.00 23207.40 435.02 o 1 4 9 17544.50 17288.80 312.75 o 3 4 9 9859.85 10269.40 509.00 o 0 5 9 9859.85 9661.91 335.94 o 2 5 9 7451.48 6311.45 326.63 o 4 5 9 3299.62 3367.75 579.26 o 1 6 9 4312.77 4247.57 269.12 o 3 6 9 2532.71 2341.18 329.37 o 0 7 9 1950.03 1347.90 364.15 o 2 7 9 1505.52 993.59 249.15 o 0 0 10 1093.88 1531.63 244.84 o 1 1 10 884.49 907.47 106.41 o 0 2 10 717.69 695.53 89.90 o 2 2 10 475.89 481.72 92.21 o 1 3 10 388.50 388.09 63.92 o 0 4 10 212.44 154.70 92.36 < 2 4 10 142.48 148.38 72.11 < 1 5 10 78.98 115.06 103.28 < 3 5 10 37.87 46.54 295.04 < 5 5 10 14.05 124.11 385.10 < 0 6 10 32.07 125.83 218.33 < 2 6 10 23.76 131.86 214.60 < 4 6 10 13.12 -71.25 279.52 < 1 7 10 14.05 -32.03 185.44 < 0 1 11 2603.14 3413.40 188.63 o 1 2 11 1918.95 1934.18 101.08 o 0 3 11 1428.52 1670.21 140.58 o 1 4 11 810.71 647.29 84.30 o 0 5 11 471.78 429.60 180.83 < 2 5 11 362.67 316.28 276.64 < 4 5 11 168.73 219.62 169.49 < 1 6 11 216.97 -48.12 158.86 < 3 6 11 131.64 140.76 139.33 < 0 7 11 102.98 194.77 308.54 < 2 7 11 80.77 -118.21 306.24 < 0 0 12 425.74 434.76 216.59 < 1 1 12 349.19 659.55 103.85 o 0 2 12 286.63 272.18 102.84 < 2 2 12 193.26 238.43 98.97 < 1 3 12 158.66 38.49 76.56 < 3 3 12 71.79 -38.78 476.02 < 0 4 12 87.57 70.10 100.55 < 2 4 12 58.85 115.49 76.42 < 4 4 12 18.48 -252.23 245.34 < 1 5 12 32.58 -52.00 113.19 < 3 5 12 15.47 118.07 132.72 < 0 6 12 13.05 -32.46 270.48 < 2 6 12 9.58 137.75 182.85 < 0 1 13 37410.40 43509.30 657.86 o 1 2 13 28061.10 29738.10 371.01 o 0 3 13 21160.50 20985.60 419.21 o 2 3 13 16035.00 15167.70 394.58 o 1 4 13 12205.00 10982.70 229.76 o 0 5 13 7155.21 6712.60 518.19 o 2 5 13 5506.47 5266.16 313.99 o 4 5 13 2553.94 2212.09 269.49 o 1 6 13 3290.79 2627.26 295.30 o 0 0 14 6309.94 7120.09 571.28 o 1 1 14 5371.20 6078.89 254.27 o 0 2 14 4575.49 4709.73 272.83 o 2 2 14 3326.56 3074.37 230.69 o 1 3 14 2838.39 2690.90 167.54 o 3 3 14 1509.03 1852.92 667.04 < 0 4 14 1766.72 1361.73 672.46 < 2 4 14 1289.03 869.27 117.62 o 4 4 14 500.93 279.64 237.56 < 1 5 14 803.62 421.67 150.23 < 3 5 14 427.84 311.82 169.20 < 0 6 14 365.36 35.05 328.34 < 0 1 15 725.84 465.05 143.34 o 1 2 15 515.75 483.45 116.05 o 0 3 15 366.13 408.06 163.31 < 2 3 15 259.49 72.54 141.19 < 1 4 15 183.49 238.29 101.55 < 3 4 15 91.01 125.11 136.89 < 0 5 15 91.01 -8.19 255.39 < 2 5 15 63.81 188.89 167.48 < 0 0 16 1742.01 2009.06 462.52 o 1 1 16 1561.62 1667.07 197.45 o 0 2 16 1401.83 1710.06 197.89 o 2 2 16 1133.94 994.66 181.96 o 1 3 16 1021.59 638.37 197.90 o 3 3 16 679.37 446.67 173.07 < 0 4 16 751.33 561.42 203.80 < 2 4 16 614.71 400.43 117.06 o 4 4 16 341.02 386.95 367.99 < 1 5 16 456.92 420.69 171.78 < 0 1 17 11835.80 12550.90 428.89 o 1 2 17 9051.28 9296.74 320.39 o 0 3 17 6942.40 6389.19 401.57 o 2 3 17 5340.11 4498.38 232.05 o 1 4 17 4117.96 3663.08 408.36 o 3 4 17 2465.36 2195.74 388.95 o 0 5 17 2465.36 2703.58 468.64 o 0 0 18 10148.70 9977.20 907.36 o 1 1 18 8830.83 9042.96 505.13 o 0 2 18 7688.24 7648.27 413.28 o 2 2 18 5837.07 4926.46 343.10 o 1 3 18 5089.59 4787.89 508.18 o 3 3 18 2954.83 2490.72 561.63 o 0 4 18 3382.95 2994.71 497.56 o 2 4 18 2581.95 1904.81 345.73 o 0 1 19 390.03 214.59 210.85 < 1 2 19 266.94 421.14 167.05 < 0 3 19 182.33 38.21 234.85 < 2 3 19 124.52 -104.57 237.29 < 0 0 20 2373.54 2312.38 633.34 o 0 2 20 1880.38 1424.16 550.82 < 0 1 1 12540.90 11952.10 342.75 o 1 6 1 1743.19 1919.77 366.29 o 1 6 3 166.89 174.38 323.91 < 1 1 4 101366.00 101306.00 1958.78 o -1 2 5 38921.30 36247.00 879.87 o 1 2 5 38921.30 36103.00 813.51 o 0 5 5 8124.93 8015.94 427.17 o 2 2 6 294.19 319.86 139.61 < 2 3 7 2380.04 2194.48 199.71 o 2 2 8 13714.00 13310.70 481.19 o 3 3 8 6127.27 5463.50 308.64 o 4 4 8 2104.98 3054.79 513.80 o 2 3 9 27690.10 27893.00 756.01 o -3 4 9 11554.90 14651.20 851.67 o -1 4 9 18360.90 17712.10 727.46 o -4 5 9 3866.88 4791.42 593.62 o 3 3 10 203.82 202.24 165.90 < 4 4 10 51.62 341.29 437.39 < -2 3 11 1256.67 1608.74 502.35 o 2 3 11 1256.67 741.90 233.94 o -3 4 11 552.89 974.96 474.55 < 3 4 11 552.89 579.69 203.67 < 3 3 12 82.02 65.07 485.36 < -2 3 13 18791.70 30583.40 1472.07 o -3 4 13 8385.32 12146.70 1065.21 o 3 4 13 8385.32 9228.36 463.81 o -2 3 15 304.10 161.59 451.88 < 3 4 15 106.65 480.04 397.74 < 1 3 16 1053.87 20.83 558.60 < 1 1 20 2511.62 2285.40 893.22 <