#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229938.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_2229938_Fobs loop_ _publ_author_name 'Shi, Fei-Fei' 'He, Xiu-Li' _publ_section_title ; Bromido(meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,7-diene)copper(II) bromide dihydrate ; _journal_coeditor_code BV2173 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m607 _journal_volume 67 _journal_year 2011 _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 112.073 _cell_angle_gamma 90.000 _cell_length_a 17.8747 _cell_length_b 15.5118 _cell_length_c 17.2528 _exptl_crystal_F_000 2200.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file bv2173Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P21/c R = 0.05' _shelx_refln_list_code 4 _shelx_f_calc_maximum 838.75 _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 3 0 0 30929.51 28719.16 1664.89 o 5 0 0 1084.75 922.45 213.73 o 6 0 0 19.65 -57.82 113.22 o 7 0 0 75460.16 72386.20 2354.63 o 8 0 0 13348.10 14751.51 1033.11 o 9 0 0 476.58 183.35 194.70 o 10 0 0 102.59 52.24 204.89 o 11 0 0 10916.92 10758.42 843.16 o 12 0 0 4548.78 3915.89 806.65 o 13 0 0 2381.77 2395.60 726.59 o 14 0 0 57.19 -170.85 479.03 o 15 0 0 721.91 352.50 409.69 o 16 0 0 4.33 -372.11 372.11 o 17 0 0 6613.10 6444.89 2024.67 o 18 0 0 149.97 -91.12 613.70 o 19 0 0 119.23 168.16 699.45 o 1 1 0 1674.64 1552.67 54.17 o 2 1 0 151.22 329.64 40.70 o 3 1 0 1972.96 2115.21 108.01 o 4 1 0 21012.26 21408.34 458.49 o 5 1 0 15600.67 15746.51 413.87 o 6 1 0 415.57 437.19 99.85 o 7 1 0 1003.57 919.34 130.29 o 8 1 0 5107.35 4563.09 257.63 o 9 1 0 6094.44 6108.92 295.99 o 10 1 0 14.18 -139.22 139.22 o 11 1 0 9.35 -170.39 170.39 o 12 1 0 10830.13 10539.24 692.69 o 13 1 0 33.10 -191.98 191.98 o 14 1 0 116.40 -205.50 205.50 o 15 1 0 453.10 -249.97 249.97 o 16 1 0 744.05 110.23 389.13 o 17 1 0 7.27 -313.88 328.13 o 18 1 0 12.96 -447.86 447.86 o 19 1 0 263.62 -248.08 495.42 o 0 2 0 339298.47 297819.06 10480.80 o 1 2 0 5700.67 5643.13 137.53 o 2 2 0 138.52 184.48 38.26 o 3 2 0 2497.36 2443.95 116.96 o 4 2 0 60558.91 62275.98 968.14 o 5 2 0 16.60 49.80 73.52 o 6 2 0 476.82 419.18 103.34 o 7 2 0 34895.42 34392.59 766.37 o 8 2 0 3559.24 3474.02 242.36 o 9 2 0 78.57 87.17 140.07 o 10 2 0 162.24 -15.13 148.50 o 11 2 0 15925.97 16190.96 639.30 o 12 2 0 1149.97 1144.41 238.57 o 13 2 0 5845.17 5617.51 516.84 o 14 2 0 5.10 -252.44 252.44 o 15 2 0 548.07 17.68 372.01 o 16 2 0 181.45 -303.31 303.31 o 17 2 0 3756.58 4165.56 1008.69 o 18 2 0 3.03 -467.22 467.22 o 19 2 0 0.89 -662.61 716.88 o 1 3 0 5320.18 5276.56 128.19 o 2 3 0 159.17 199.88 53.34 o 3 3 0 17576.40 17786.84 394.16 o 4 3 0 10150.03 10277.66 215.41 o 5 3 0 54236.49 53799.78 794.33 o 6 3 0 391.16 425.04 87.57 o 7 3 0 9940.85 9447.03 253.39 o 8 3 0 14371.02 13767.34 389.38 o 9 3 0 6252.90 5863.70 304.40 o 10 3 0 0.70 -129.85 145.42 o 11 3 0 976.60 691.15 200.65 o 12 3 0 37946.64 40361.39 2076.79 o 13 3 0 865.73 434.18 233.31 o 14 3 0 208.43 -256.76 256.76 o 15 3 0 1048.29 757.18 338.03 o 16 3 0 3705.82 3466.66 856.64 o 17 3 0 6.36 -157.32 411.60 o 18 3 0 5.87 -412.17 412.17 o 19 3 0 693.47 844.17 802.63 o 0 4 0 167055.13 166744.75 2881.50 o 1 4 0 10827.01 11038.21 217.30 o 2 4 0 1514.53 1638.58 109.88 o 3 4 0 10461.28 10306.28 248.42 o 4 4 0 25319.04 25866.68 420.15 o 5 4 0 3975.98 3694.60 155.14 o 6 4 0 2250.08 2048.95 133.39 o 7 4 0 1561.25 1479.46 131.42 o 8 4 0 847.57 817.05 141.36 o 9 4 0 6280.21 5869.44 300.60 o 10 4 0 21.91 -152.23 152.23 o 11 4 0 11928.31 11933.28 442.29 o 12 4 0 1177.03 789.61 225.19 o 13 4 0 2749.62 2685.16 292.33 o 14 4 0 36.68 -259.69 259.69 o 15 4 0 4796.74 4166.63 691.50 o 16 4 0 232.09 -59.49 402.45 o 17 4 0 5.07 -255.13 435.38 o 18 4 0 179.33 -422.76 696.10 o 19 4 0 197.19 -437.50 793.92 o 1 5 0 15392.88 15073.22 284.96 o 2 5 0 363.15 319.92 77.28 o 3 5 0 16.34 65.61 78.91 o 4 5 0 9100.00 9080.69 323.31 o 5 5 0 16716.82 16771.54 327.26 o 6 5 0 179.69 75.29 86.80 o 7 5 0 2455.55 2408.05 156.20 o 8 5 0 292.88 248.32 107.01 o 9 5 0 141.71 28.88 148.62 o 10 5 0 477.87 281.44 173.30 o 11 5 0 110.59 -178.64 178.64 o 12 5 0 10712.54 11197.09 569.23 o 13 5 0 3436.50 2670.55 731.30 o 14 5 0 0.99 -76.09 338.89 o 15 5 0 275.73 -3.37 422.09 o 16 5 0 722.43 32.31 550.46 o 17 5 0 53.86 -361.33 419.92 o 18 5 0 169.84 -182.24 768.46 o 0 6 0 16530.33 16734.39 526.76 o 1 6 0 671.31 683.52 88.78 o 2 6 0 934.37 924.10 107.74 o 3 6 0 1333.56 1302.01 121.66 o 4 6 0 2678.78 2940.15 178.32 o 5 6 0 8360.53 7986.90 227.34 o 6 6 0 6.39 3.74 96.28 o 7 6 0 1024.16 806.97 128.88 o 8 6 0 9104.74 8026.26 260.89 o 9 6 0 10375.60 10141.53 364.17 o 10 6 0 2640.24 2438.26 232.90 o 11 6 0 524.45 390.65 203.84 o 12 6 0 1703.64 1259.84 286.24 o 13 6 0 14.70 -245.22 245.22 o 14 6 0 382.41 -195.62 298.18 o 15 6 0 2415.74 1974.84 499.23 o 16 6 0 253.73 -116.33 391.17 o 17 6 0 1154.47 -252.71 1113.50 o 18 6 0 99.06 -487.74 784.55 o 1 7 0 4101.41 3729.62 176.36 o 2 7 0 445.75 430.81 108.58 o 3 7 0 4046.02 3778.42 195.80 o 4 7 0 7392.37 7249.21 258.50 o 5 7 0 737.15 660.32 108.82 o 6 7 0 1136.94 1082.73 127.71 o 7 7 0 909.95 837.94 133.14 o 8 7 0 1377.13 1342.22 172.39 o 9 7 0 3772.22 3467.70 267.64 o 10 7 0 835.84 822.70 213.81 o 11 7 0 3628.03 3251.89 410.58 o 12 7 0 26.25 -244.84 244.84 o 13 7 0 1132.38 885.59 315.59 o 14 7 0 41.28 -279.01 279.01 o 15 7 0 2471.99 1676.82 703.38 o 16 7 0 241.03 -131.31 420.75 o 17 7 0 94.86 -596.28 710.84 o 18 7 0 20.08 -509.85 725.59 o 0 8 0 749.37 1024.67 254.93 o 1 8 0 12019.42 11636.20 316.70 o 2 8 0 98.84 105.14 116.70 o 3 8 0 8470.71 8257.53 291.39 o 4 8 0 9631.70 9299.55 311.78 o 5 8 0 445.37 271.11 137.55 o 6 8 0 2421.04 2504.37 186.92 o 7 8 0 962.07 897.20 142.93 o 8 8 0 12518.67 13342.33 413.01 o 9 8 0 5917.93 6135.98 380.82 o 10 8 0 2142.15 1942.35 244.18 o 11 8 0 479.25 245.21 234.11 o 12 8 0 53.28 -143.45 230.70 o 13 8 0 374.53 46.14 242.46 o 14 8 0 164.04 67.25 283.82 o 15 8 0 731.47 258.92 523.26 o 16 8 0 1448.21 1024.73 703.90 o 17 8 0 84.54 9.38 712.18 o 1 9 0 244.67 115.79 121.37 o 2 9 0 8394.18 8154.26 299.04 o 3 9 0 3780.76 3845.13 241.00 o 4 9 0 4870.25 4418.78 260.59 o 5 9 0 5399.90 5712.52 292.49 o 6 9 0 15.64 -9.19 127.89 o 7 9 0 278.71 282.65 151.62 o 8 9 0 1031.27 719.35 197.03 o 9 9 0 3681.89 3583.17 313.23 o 10 9 0 187.79 16.12 183.96 o 11 9 0 17.60 -163.96 236.08 o 12 9 0 11.50 -229.86 229.86 o 13 9 0 0.63 -212.94 212.94 o 14 9 0 59.06 -103.73 319.24 o 15 9 0 416.50 -69.08 539.14 o 16 9 0 24.20 -582.88 698.78 o 17 9 0 1.03 -232.48 749.04 o 0 10 0 42226.23 41944.52 1605.93 o 1 10 0 7785.21 7222.29 442.65 o 2 10 0 942.86 946.62 174.72 o 3 10 0 13991.62 13405.13 452.18 o 4 10 0 28155.55 27841.84 762.18 o 5 10 0 1096.51 1105.50 208.34 o 6 10 0 472.97 398.69 152.75 o 7 10 0 2193.55 1914.91 251.77 o 8 10 0 7818.69 8027.74 439.33 o 9 10 0 2502.37 2422.38 294.13 o 10 10 0 636.99 317.44 217.69 o 11 10 0 216.69 125.43 257.37 o 12 10 0 50.00 -243.45 243.45 o 13 10 0 362.37 -109.98 373.81 o 14 10 0 573.42 61.56 514.98 o 15 10 0 278.89 -304.60 424.26 o 16 10 0 1159.95 335.91 857.24 o 1 11 0 4884.96 4635.09 425.32 o 2 11 0 10262.56 9994.33 402.35 o 3 11 0 17761.16 16858.27 533.77 o 4 11 0 11996.92 11814.61 570.92 o 5 11 0 72.79 -57.44 199.83 o 6 11 0 398.89 517.06 219.81 o 7 11 0 772.66 682.99 246.23 o 8 11 0 6188.96 6003.76 427.76 o 9 11 0 323.62 79.68 247.76 o 10 11 0 236.11 77.79 259.59 o 11 11 0 1633.92 1542.01 309.36 o 12 11 0 499.31 212.35 291.24 o 13 11 0 777.79 437.07 444.31 o 14 11 0 1.76 -291.15 291.15 o 15 11 0 226.91 -28.14 728.94 o 0 12 0 27506.73 26641.59 1287.70 o 1 12 0 2528.79 3120.68 381.60 o 2 12 0 361.90 357.65 302.34 o 3 12 0 4673.06 4255.37 346.57 o 4 12 0 8069.27 8060.41 421.00 o 5 12 0 4904.75 4332.99 368.94 o 6 12 0 15.36 134.30 230.81 o 7 12 0 12842.50 12881.84 546.75 o 8 12 0 202.79 208.77 243.85 o 9 12 0 961.25 891.05 284.04 o 10 12 0 3478.80 3424.61 381.91 o 11 12 0 2391.71 2543.75 393.24 o 12 12 0 6.60 -275.42 275.42 o 13 12 0 242.33 -130.43 319.10 o 14 12 0 1946.16 1256.27 1221.03 o 1 13 0 4093.51 4391.85 486.17 o 2 13 0 20.13 -231.51 316.44 o 3 13 0 11727.96 11490.19 656.81 o 4 13 0 2194.54 2367.99 282.44 o 5 13 0 1303.01 1293.46 266.65 o 6 13 0 8.13 80.22 241.05 o 7 13 0 4703.88 4725.58 421.13 o 8 13 0 3568.43 3737.23 368.36 o 9 13 0 2279.50 2353.91 339.29 o 10 13 0 83.16 -51.67 301.20 o 11 13 0 10.95 -291.51 291.51 o 12 13 0 1088.33 1000.42 334.86 o 13 13 0 417.06 -51.48 383.39 o 0 14 0 453.14 444.86 473.00 o 1 14 0 4652.34 5252.80 536.48 o 2 14 0 14.30 -123.00 357.18 o 3 14 0 182.41 -110.42 339.48 o 4 14 0 15.44 -114.06 353.17 o 5 14 0 1421.73 1259.79 287.85 o 6 14 0 65.30 -31.50 269.07 o 7 14 0 4462.97 4003.43 416.82 o 8 14 0 152.85 319.93 297.22 o 9 14 0 35.62 13.22 306.10 o 10 14 0 822.66 767.26 329.22 o 11 14 0 946.70 549.29 349.31 o 12 14 0 17.87 -319.77 319.77 o 1 15 0 389.81 359.28 376.92 o 2 15 0 4679.09 5044.37 582.45 o 3 15 0 751.78 325.17 421.17 o 4 15 0 899.44 960.39 452.21 o 5 15 0 1353.10 1566.11 448.02 o 6 15 0 94.13 -97.57 282.14 o 7 15 0 2377.57 2624.66 375.22 o 8 15 0 2316.41 2585.46 390.71 o 9 15 0 534.04 584.29 314.28 o 10 15 0 103.16 -176.07 321.72 o 11 15 0 166.80 -287.29 321.86 o 0 16 0 353.47 759.75 639.16 o 1 16 0 11.22 -166.23 404.86 o 2 16 0 29.24 178.10 412.37 o 3 16 0 60.35 33.92 503.15 o 4 16 0 260.45 -67.05 435.87 o 5 16 0 287.86 519.39 470.13 o 6 16 0 24.05 71.29 446.47 o 7 16 0 4.75 -74.94 314.29 o 8 16 0 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175.83 207.72 33.54 o 1 1 1 4528.51 4467.05 108.85 o 2 1 1 37512.92 35861.85 580.07 o 3 1 1 6278.28 6075.68 146.45 o 4 1 1 11.69 86.69 63.80 o 5 1 1 4421.69 4579.50 187.79 o 6 1 1 5989.42 6640.07 237.70 o 7 1 1 48973.45 48728.79 849.68 o 8 1 1 795.85 655.24 136.04 o 9 1 1 327.02 360.83 146.47 o 10 1 1 5195.98 4770.54 298.02 o 11 1 1 24738.29 25319.36 1083.07 o 12 1 1 274.14 -61.24 185.67 o 13 1 1 53.90 -195.21 195.21 o 14 1 1 963.07 448.67 313.22 o 15 1 1 0.10 -282.25 282.25 o 16 1 1 79.40 108.34 426.34 o 17 1 1 1997.91 1436.86 786.79 o 18 1 1 3554.24 4620.15 664.96 o 19 1 1 662.72 837.23 551.51 o -19 2 1 664.23 -528.09 886.04 o -18 2 1 829.36 310.24 608.00 o -17 2 1 47.28 -306.37 306.37 o -16 2 1 3.08 -256.79 256.79 o -15 2 1 705.38 19.25 256.07 o -14 2 1 5194.60 4733.81 389.22 o -13 2 1 26.38 -185.35 200.67 o -12 2 1 150.68 -41.53 182.17 o -11 2 1 112.98 -51.11 164.39 o -10 2 1 37275.29 38799.34 1318.15 o -9 2 1 4820.19 4734.03 267.38 o -8 2 1 0.51 -111.81 111.81 o -7 2 1 4494.32 4051.34 217.78 o -6 2 1 6804.68 6868.03 281.01 o -5 2 1 38436.51 38159.86 887.63 o -4 2 1 56.52 129.71 67.36 o -3 2 1 36605.58 36981.77 810.56 o -2 2 1 7200.23 6953.63 157.58 o -1 2 1 38506.99 40465.95 631.37 o 0 2 1 430.43 455.13 43.66 o 1 2 1 983.97 1043.90 80.33 o 2 2 1 2569.45 2667.50 111.19 o 3 2 1 1404.87 1481.24 98.51 o 4 2 1 0.71 53.84 62.53 o 5 2 1 22996.44 22868.93 662.32 o 6 2 1 839.97 990.08 117.55 o 7 2 1 7073.63 6416.16 322.37 o 8 2 1 679.58 648.68 141.16 o 9 2 1 13679.57 13650.98 447.19 o 10 2 1 13062.10 12000.16 478.42 o 11 2 1 280.84 141.34 171.59 o 12 2 1 12.75 -181.69 181.69 o 13 2 1 1254.19 677.90 238.37 o 14 2 1 9242.21 8669.44 1352.39 o 15 2 1 10.72 -230.22 378.60 o 16 2 1 27.08 -233.21 424.05 o 17 2 1 166.70 -169.65 459.36 o 18 2 1 344.58 -185.24 481.13 o 19 2 1 639.55 693.20 539.23 o -19 3 1 413.98 82.41 767.79 o -18 3 1 2224.49 1958.43 818.38 o -17 3 1 1001.14 470.63 369.80 o -16 3 1 2.08 -258.17 258.17 o -15 3 1 751.68 277.11 261.80 o -14 3 1 179.82 -14.21 232.26 o -13 3 1 2480.41 2540.44 337.98 o -12 3 1 1.21 -186.76 186.76 o -11 3 1 3699.31 3756.43 373.31 o -10 3 1 6730.84 5940.76 317.67 o -9 3 1 13.39 -55.08 124.13 o -8 3 1 641.91 474.75 137.98 o -7 3 1 9154.23 8721.59 286.29 o -6 3 1 30482.90 31305.72 579.82 o -5 3 1 1260.50 1270.72 97.45 o -4 3 1 3332.09 3524.75 154.65 o -3 3 1 1666.85 1786.50 100.46 o -2 3 1 7916.01 8241.83 189.94 o -1 3 1 4314.98 4363.17 123.28 o 0 3 1 2028.99 1973.30 92.40 o 1 3 1 14126.18 14433.63 286.06 o 2 3 1 1366.14 1411.19 108.93 o 3 3 1 680.12 710.24 84.15 o 4 3 1 557.14 527.07 79.34 o 5 3 1 30023.29 29316.67 545.71 o 6 3 1 21811.65 21323.92 532.94 o 7 3 1 7144.96 7064.51 275.86 o 8 3 1 1107.87 951.23 151.26 o 9 3 1 6874.71 6908.85 318.92 o 10 3 1 6609.37 6938.06 457.31 o 11 3 1 5457.89 5156.71 337.02 o 12 3 1 9.01 -150.84 218.42 o 13 3 1 2040.63 1639.43 300.45 o 14 3 1 7.99 -270.30 270.30 o 15 3 1 401.01 -218.95 315.75 o 16 3 1 28.94 -310.84 417.28 o 17 3 1 491.27 155.52 470.60 o 18 3 1 455.09 524.62 529.27 o 19 3 1 18.95 -451.25 540.22 o -19 4 1 1150.08 203.31 1293.72 o -18 4 1 1604.98 720.84 1111.15 o -17 4 1 159.49 -245.89 645.19 o -16 4 1 165.32 -332.20 332.20 o -15 4 1 116.29 -283.09 283.09 o -14 4 1 414.12 -100.23 234.88 o -13 4 1 625.49 120.17 220.62 o -12 4 1 3.85 -174.92 174.92 o -11 4 1 1572.77 1072.41 201.93 o -10 4 1 11068.23 10442.74 380.57 o -9 4 1 494.98 324.06 150.20 o -8 4 1 24.40 -61.89 108.23 o -7 4 1 4806.42 5019.03 210.85 o -6 4 1 1674.14 1623.88 120.08 o -5 4 1 11647.24 11369.55 252.17 o -4 4 1 4.60 34.14 62.76 o -3 4 1 40461.82 41453.88 929.54 o -2 4 1 27829.29 28112.02 485.63 o -1 4 1 8787.25 8569.00 299.30 o 0 4 1 1104.02 1057.29 86.18 o 1 4 1 5581.35 5560.72 177.56 o 2 4 1 23421.87 22717.80 433.51 o 3 4 1 8460.20 8608.60 244.55 o 4 4 1 258.07 151.83 72.63 o 5 4 1 12145.34 11735.19 302.07 o 6 4 1 29831.81 28708.35 566.46 o 7 4 1 15568.95 15492.35 405.11 o 8 4 1 13.79 -0.84 131.38 o 9 4 1 1195.82 1031.83 174.88 o 10 4 1 1748.33 1618.70 207.65 o 11 4 1 301.60 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