#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:26:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181236 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231406.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_2231406_Fobs loop_ _publ_author_name 'Assey, Gervas' 'Butcher, Ray J.' 'Gultneh, Yilma' _publ_section_title ; \m-Bromido-bis{\m-2,2'-[4,7-diazadecane-1,10-diylbis(nitrilomethanylylidene)]diphenolato}tricopper(II) bromide dimethylformamide disolvate ; _journal_coeditor_code BT5585 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1197 _journal_page_last m1198 _journal_volume 67 _journal_year 2011 _space_group_IT_number 169 _symmetry_space_group_name_Hall 'P 61' _symmetry_space_group_name_H-M 'P 61' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 18.74500 _cell_length_b 18.7450 _cell_length_c 28.2531 _exptl_crystal_F_000 3870.00 _reflns_d_resolution_high 0.7709 _cod_data_source_file bt5585Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ga08-5 in P6(1) ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 395.14 _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,x,1/6+z -y,x-y,1/3+z -x,-y,1/2+z -x+y,-x,2/3+z y,-x+y,5/6+z 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 _refln_sint/lambda 0 1 -35 560.38 529.65 350.61 o 0.62017 -1 2 -35 799.73 847.41 351.70 o 0.62169 0 2 -35 45.57 147.79 379.37 o 0.62246 -2 3 -35 95.95 184.95 422.10 o 0.62474 -1 3 -35 374.81 367.75 342.71 o 0.62474 0 1 -34 624.20 674.30 340.58 o 0.60249 -1 2 -34 102.70 249.24 333.78 o 0.60406 0 2 -34 1004.87 1037.76 335.47 o 0.60485 -2 3 -34 16.45 208.23 324.41 o 0.60720 -1 3 -34 1050.76 1045.16 335.79 o 0.60720 0 3 -34 493.89 470.79 335.31 o 0.60876 -3 4 -34 2421.21 2774.06 352.46 o 0.61187 -2 4 -34 382.78 531.88 336.97 o 0.61109 -1 4 -34 660.20 862.75 337.01 o 0.61187 0 4 -34 1908.72 2217.84 394.68 o 0.61419 -4 5 -34 79.68 218.31 345.73 o 0.61804 -3 5 -34 3446.04 4229.47 326.44 o 0.61650 -2 5 -34 1008.79 726.58 346.95 o 0.61650 -1 5 -34 601.99 420.60 391.05 o 0.61804 0 5 -34 576.30 881.52 397.51 o 0.62110 -4 6 -34 618.88 459.78 318.58 o 0.62339 -3 6 -34 266.21 407.92 354.25 o 0.62262 -2 6 -34 1162.44 1154.66 356.91 o 0.62339 0 1 -33 752.54 791.76 326.62 o 0.58482 -1 2 -33 1472.78 1581.86 290.12 o 0.58644 0 2 -33 2897.45 3435.91 336.80 o 0.58725 -2 3 -33 585.35 639.45 292.23 o 0.58966 -1 3 -33 607.17 574.12 283.05 o 0.58966 0 3 -33 1264.49 1349.13 324.32 o 0.59127 -3 4 -33 44.55 30.62 266.37 o 0.59447 -2 4 -33 6.96 196.39 273.17 o 0.59367 -1 4 -33 2722.78 3228.92 279.86 o 0.59447 0 4 -33 278.28 388.96 286.34 o 0.59686 -4 5 -33 3539.82 4292.21 292.71 o 0.60082 -3 5 -33 65.26 89.68 270.02 o 0.59924 -2 5 -33 1990.14 2278.01 304.96 o 0.59924 -1 5 -33 41.97 175.74 327.70 o 0.60082 0 5 -33 144.45 111.54 338.98 o 0.60397 -5 6 -33 829.21 755.45 291.15 o 0.60866 -4 6 -33 12.59 125.32 302.89 o 0.60632 -3 6 -33 2062.27 2170.08 307.63 o 0.60554 -2 6 -33 28.99 36.24 359.96 o 0.60632 -1 6 -33 45.92 133.25 320.08 o 0.60866 0 6 -33 1542.06 1689.52 362.40 o 0.61255 -6 7 -33 822.20 801.23 327.12 o 0.61794 -5 7 -33 889.72 779.06 316.95 o 0.61487 -4 7 -33 9.08 122.34 330.71 o 0.61332 -3 7 -33 1199.25 841.75 353.57 o 0.61332 -2 7 -33 1069.94 1250.84 325.61 o 0.61487 -1 7 -33 160.68 107.85 359.16 o 0.61794 0 7 -33 246.59 424.98 340.03 o 0.62253 -6 8 -33 952.54 1189.05 342.95 o 0.62482 -5 8 -33 831.68 594.67 358.35 o 0.62253 -4 8 -33 450.28 467.10 373.44 o 0.62177 -3 8 -33 532.25 765.22 336.00 o 0.62253 -2 8 -33 895.47 1069.65 317.43 o 0.62482 0 1 -32 1105.72 1268.47 315.51 o 0.56715 -1 2 -32 2907.66 3076.37 287.16 o 0.56882 0 2 -32 254.46 225.45 308.31 o 0.56965 -2 3 -32 598.74 724.85 255.66 o 0.57214 -1 3 -32 1805.17 1878.71 257.24 o 0.57214 0 3 -32 3219.00 3665.21 265.94 o 0.57380 -3 4 -32 861.03 620.13 239.14 o 0.57710 -2 4 -32 225.78 189.25 234.12 o 0.57627 -1 4 -32 201.50 387.30 235.63 o 0.57710 0 4 -32 56.53 158.70 269.14 o 0.57956 -4 5 -32 852.94 966.10 270.92 o 0.58363 -3 5 -32 38.60 95.78 262.35 o 0.58201 -2 5 -32 37.77 62.29 256.05 o 0.58201 -1 5 -32 1144.40 1327.47 241.47 o 0.58363 0 5 -32 32.76 169.15 290.56 o 0.58688 -5 6 -32 3197.57 3463.38 294.24 o 0.59170 -4 6 -32 131.76 122.29 297.21 o 0.58930 -3 6 -32 638.71 667.39 294.24 o 0.58849 -2 6 -32 72.46 168.81 301.32 o 0.58930 -1 6 -32 228.78 250.04 293.87 o 0.59170 0 6 -32 454.49 419.27 342.61 o 0.59570 -6 7 -32 3417.80 4046.29 369.24 o 0.60125 -5 7 -32 634.94 620.67 310.09 o 0.59808 -4 7 -32 12.70 204.52 305.73 o 0.59650 -3 7 -32 1344.53 1488.72 310.06 o 0.59650 -2 7 -32 1362.57 1286.76 312.33 o 0.59808 -1 7 -32 4294.17 4537.31 335.66 o 0.60125 0 7 -32 1852.19 1437.60 343.81 o 0.60596 -7 8 -32 3.54 85.93 336.43 o 0.61219 -6 8 -32 477.55 493.45 297.82 o 0.60831 -5 8 -32 1794.46 1992.71 320.10 o 0.60596 -4 8 -32 453.30 498.80 316.80 o 0.60518 -3 8 -32 265.64 279.97 320.66 o 0.60596 -2 8 -32 551.81 648.82 331.19 o 0.60831 -1 8 -32 3069.90 3574.80 328.42 o 0.61219 0 8 -32 31.34 177.91 328.12 o 0.61759 -8 9 -32 82.77 160.67 360.84 o 0.62447 -7 9 -32 30.58 184.59 376.05 o 0.61989 -6 9 -32 2182.46 2488.94 320.33 o 0.61682 -5 9 -32 325.47 317.39 327.51 o 0.61528 -4 9 -32 282.27 246.65 303.71 o 0.61528 -3 9 -32 29.50 231.25 339.65 o 0.61682 -2 9 -32 236.84 223.27 317.82 o 0.61989 -1 9 -32 2095.59 2216.72 339.27 o 0.62447 0 1 -31 4169.29 4913.89 315.43 o 0.54948 -1 2 -31 250.42 181.56 259.53 o 0.55120 0 2 -31 315.41 334.98 220.33 o 0.55206 -2 3 -31 1138.78 1338.65 240.53 o 0.55463 -1 3 -31 455.17 522.85 203.13 o 0.55463 0 3 -31 519.01 560.52 220.94 o 0.55634 -3 4 -31 2558.46 2738.23 250.19 o 0.55974 -2 4 -31 968.49 924.97 208.49 o 0.55889 -1 4 -31 3290.51 3321.65 216.89 o 0.55974 0 4 -31 860.54 931.62 227.12 o 0.56228 -4 5 -31 1103.84 889.55 238.63 o 0.56648 -3 5 -31 1094.17 1214.25 257.19 o 0.56480 -2 5 -31 39.64 87.17 238.41 o 0.56480 -1 5 -31 1959.54 2161.30 236.70 o 0.56648 0 5 -31 502.40 541.77 251.43 o 0.56982 -5 6 -31 1158.02 943.34 290.73 o 0.57479 -4 6 -31 546.26 606.33 285.98 o 0.57231 -3 6 -31 84.38 142.38 255.36 o 0.57148 -2 6 -31 2954.96 3394.14 261.72 o 0.57231 -1 6 -31 560.71 586.93 286.03 o 0.57479 0 6 -31 2244.80 2440.02 273.58 o 0.57890 -6 7 -31 754.51 868.24 306.35 o 0.58461 -5 7 -31 19.19 33.13 310.16 o 0.58135 -4 7 -31 934.44 760.74 262.08 o 0.57972 -3 7 -31 2007.62 2197.92 264.85 o 0.57972 -2 7 -31 851.34 876.93 299.72 o 0.58135 -1 7 -31 166.61 273.60 301.95 o 0.58461 0 7 -31 1187.78 1143.00 301.63 o 0.58946 -7 8 -31 876.01 1185.51 339.73 o 0.59586 -6 8 -31 1171.17 1116.72 297.00 o 0.59187 -5 8 -31 72.19 141.29 290.61 o 0.58946 -4 8 -31 1325.74 1378.02 278.55 o 0.58865 -3 8 -31 145.72 138.89 312.74 o 0.58946 -2 8 -31 1295.93 1368.63 302.10 o 0.59187 -1 8 -31 1069.01 1009.48 308.04 o 0.59586 0 8 -31 5510.99 6716.41 352.03 o 0.60141 -8 9 -31 1909.49 2242.87 361.31 o 0.60846 -7 9 -31 336.55 242.06 334.80 o 0.60377 -6 9 -31 484.97 699.05 290.16 o 0.60062 -5 9 -31 64.42 51.45 317.70 o 0.59904 -4 9 -31 854.83 912.66 297.91 o 0.59904 -3 9 -31 442.51 507.25 311.28 o 0.60062 -2 9 -31 522.82 493.90 307.76 o 0.60377 -1 9 -31 847.37 571.36 327.46 o 0.60846 0 9 -31 943.08 878.64 292.23 o 0.61467 -9 10 -31 121.52 69.20 367.48 o 0.62234 -8 10 -31 891.24 860.35 337.24 o 0.61698 -7 10 -31 1657.51 1436.60 329.05 o 0.61312 -6 10 -31 297.69 239.65 313.82 o 0.61080 -5 10 -31 15.33 40.81 378.84 o 0.61002 -4 10 -31 874.88 867.61 304.74 o 0.61080 -3 10 -31 628.36 794.90 307.41 o 0.61312 -2 10 -31 1129.17 1369.07 313.10 o 0.61698 -1 10 -31 6.54 40.79 332.04 o 0.62234 -7 11 -31 113.05 148.23 371.82 o 0.62386 -6 11 -31 642.49 534.88 311.06 o 0.62234 -5 11 -31 108.15 57.30 353.79 o 0.62234 -4 11 -31 1994.11 2052.49 314.59 o 0.62386 0 0 -30 9197.37 9155.71 772.55 o 0.53092 0 1 -30 932.88 1005.72 222.67 o 0.53181 -1 2 -30 841.51 828.44 193.36 o 0.53359 0 2 -30 1179.87 1219.79 192.49 o 0.53448 -2 3 -30 1789.29 1873.09 199.52 o 0.53713 -1 3 -30 1003.97 831.26 198.55 o 0.53713 0 3 -30 1402.13 1561.93 199.61 o 0.53890 -3 4 -30 834.32 983.19 195.61 o 0.54241 -2 4 -30 1007.74 1188.50 204.40 o 0.54153 -1 4 -30 408.80 472.92 213.70 o 0.54241 0 4 -30 231.06 319.44 217.45 o 0.54502 -4 5 -30 2074.72 2126.13 242.89 o 0.54936 -3 5 -30 727.17 791.84 221.15 o 0.54763 -2 5 -30 1797.92 1909.97 222.94 o 0.54763 -1 5 -30 912.81 1006.57 224.27 o 0.54936 0 5 -30 889.34 1054.28 224.36 o 0.55280 -5 6 -30 1689.13 1572.09 274.23 o 0.55792 -4 6 -30 249.22 164.51 248.86 o 0.55537 -3 6 -30 961.29 1065.58 224.42 o 0.55451 -2 6 -30 1086.59 922.90 225.77 o 0.55537 -1 6 -30 203.49 125.81 238.09 o 0.55792 0 6 -30 53.03 90.10 251.53 o 0.56216 -6 7 -30 440.03 390.78 262.29 o 0.56803 -5 7 -30 165.79 93.96 257.32 o 0.56468 -4 7 -30 404.14 430.32 261.46 o 0.56300 -3 7 -30 151.79 173.38 256.80 o 0.56300 -2 7 -30 2461.90 2858.29 298.04 o 0.56468 -1 7 -30 588.68 451.28 287.23 o 0.56803 0 7 -30 373.10 253.15 300.23 o 0.57302 -7 8 -30 1241.97 1029.65 263.85 o 0.57961 -6 8 -30 282.68 184.36 266.43 o 0.57550 -5 8 -30 3.34 90.77 324.75 o 0.57302 -4 8 -30 147.02 221.45 262.85 o 0.57219 -3 8 -30 2337.09 2409.21 306.54 o 0.57302 -2 8 -30 2280.53 2362.43 300.21 o 0.57550 -1 8 -30 689.37 685.10 291.31 o 0.57961 0 8 -30 864.49 865.06 317.23 o 0.58531 -8 9 -30 4015.69 4199.79 315.29 o 0.59256 -7 9 -30 202.73 72.37 315.68 o 0.58773 -6 9 -30 290.04 255.52 261.08 o 0.58450 -5 9 -30 1424.38 1211.31 269.24 o 0.58287 -4 9 -30 260.45 73.32 278.76 o 0.58287 -3 9 -30 674.62 594.33 298.57 o 0.58450 -2 9 -30 571.57 528.32 300.08 o 0.58773 -1 9 -30 149.86 246.03 314.34 o 0.59256 0 9 -30 543.42 663.66 294.94 o 0.59893 -9 10 -30 559.14 745.79 315.00 o 0.60679 -8 10 -30 151.92 127.54 343.12 o 0.60130 -7 10 -30 483.53 646.41 260.73 o 0.59734 -6 10 -30 2821.50 2711.90 265.49 o 0.59495 -5 10 -30 397.32 334.02 308.35 o 0.59415 -4 10 -30 3803.56 4287.23 308.61 o 0.59495 -3 10 -30 2425.45 2615.82 310.72 o 0.59734 -2 10 -30 717.90 571.10 300.24 o 0.60130 -1 10 -30 757.52 639.50 288.69 o 0.60679 0 10 -30 514.28 508.50 298.70 o 0.61379 -10 11 -30 1621.86 1834.00 295.46 o 0.62223 -9 11 -30 634.81 685.00 339.56 o 0.61610 -8 11 -30 280.64 50.90 334.18 o 0.61147 -7 11 -30 37.07 125.44 344.24 o 0.60835 -6 11 -30 1145.92 1109.35 306.79 o 0.60679 -5 11 -30 486.88 499.36 304.64 o 0.60679 -4 11 -30 115.66 142.51 321.75 o 0.60835 -3 11 -30 1006.54 1047.39 315.29 o 0.61147 -2 11 -30 2508.72 2615.55 330.58 o 0.61610 -1 11 -30 132.98 190.77 313.77 o 0.62223 -8 12 -30 584.47 266.59 378.44 o 0.62299 -7 12 -30 103.52 63.45 350.34 o 0.62070 -6 12 -30 36.35 97.03 335.10 o 0.61994 -5 12 -30 188.50 134.01 346.82 o 0.62070 -4 12 -30 788.36 749.60 322.53 o 0.62299 0 1 -29 2283.98 2425.56 179.74 o 0.51414 -1 2 -29 1012.91 1123.25 183.25 o 0.51598 0 2 -29 1640.10 1584.56 160.28 o 0.51690 -2 3 -29 1434.00 1535.31 173.45 o 0.51965 -1 3 -29 212.99 300.27 173.56 o 0.51965 0 3 -29 98.80 232.17 184.35 o 0.52147 -3 4 -29 104.85 242.59 187.34 o 0.52510 -2 4 -29 2292.36 2369.19 195.53 o 0.52419 -1 4 -29 1266.22 1469.85 213.06 o 0.52510 0 4 -29 682.51 597.75 212.34 o 0.52780 -4 5 -29 1168.70 1184.45 205.88 o 0.53227 -3 5 -29 12.64 80.80 206.23 o 0.53049 -2 5 -29 80.16 99.79 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-29 1771.04 1710.56 257.15 o 0.57180 -6 9 -29 226.78 277.49 252.94 o 0.56847 -5 9 -29 184.00 128.12 258.47 o 0.56680 -4 9 -29 1365.70 1346.22 272.57 o 0.56680 -3 9 -29 2435.32 2197.76 300.57 o 0.56847 -2 9 -29 1312.32 1355.94 260.38 o 0.57180 -1 9 -29 1052.30 967.67 282.10 o 0.57675 0 9 -29 1276.12 1524.85 292.63 o 0.58330 -9 10 -29 1836.57 2105.39 314.87 o 0.59137 -8 10 -29 2380.99 2443.06 290.52 o 0.58573 -7 10 -29 682.62 812.46 251.92 o 0.58167 -6 10 -29 1758.01 1712.87 254.51 o 0.57922 -5 10 -29 2711.25 2912.62 292.39 o 0.57840 -4 10 -29 429.69 590.62 284.91 o 0.57922 -3 10 -29 1028.04 883.94 288.58 o 0.58167 -2 10 -29 2520.77 2562.84 266.76 o 0.58573 -1 10 -29 996.35 821.67 280.49 o 0.59137 0 10 -29 45.54 109.38 332.45 o 0.59855 -10 11 -29 27.96 179.52 304.65 o 0.60720 -9 11 -29 589.41 398.30 288.82 o 0.60092 -8 11 -29 253.86 286.50 367.15 o 0.59616 -7 11 -29 526.06 319.96 269.85 o 0.59297 -6 11 -29 515.62 576.75 294.42 o 0.59137 -5 11 -29 1133.72 1255.26 295.14 o 0.59137 -4 11 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