#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:39:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181184 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/63/2226314.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_2226314_Fobs loop_ _publ_author_name 'Shi, Feifei' 'Chen, Xiaodan' 'Rong, Rong' 'Bao, Qianqian' _publ_section_title ; meso-[5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-1(14),7-diene]nickel(II) dibromide dihydrate ; _journal_coeditor_code VM2024 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m665 _journal_page_last m666 _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 112.077 _cell_angle_gamma 90.000 _cell_length_a 17.8712 _cell_length_b 15.5028 _cell_length_c 17.2324 _exptl_crystal_F_000 2192.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file vm2024Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091215f in P2(1)/c New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 834.88 _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 67.09 1789.30 103.07 o 3 0 0 29786.69 29004.01 428.77 o 4 0 0 590653.81 544962.00 3533.25 o 5 0 0 830.93 948.25 206.14 o 6 0 0 0.61 53.60 152.54 o 7 0 0 73157.47 68273.84 968.86 o 8 0 0 14589.91 15460.56 531.84 o 9 0 0 500.54 284.47 226.75 o 10 0 0 125.78 230.88 329.83 o 11 0 0 10940.94 10480.20 515.35 o 12 0 0 4073.23 4465.01 416.40 o 13 0 0 2682.76 2852.99 482.37 o 14 0 0 20.37 0.00 321.58 o 15 0 0 675.25 1047.20 494.74 o 16 0 0 7.03 177.28 354.56 o 17 0 0 6802.22 7734.40 705.00 o 18 0 0 100.42 420.53 412.28 o 19 0 0 117.97 123.68 568.95 o 1 1 0 1600.46 1472.15 74.47 o 2 1 0 155.45 295.88 31.23 o 3 1 0 1844.81 1761.17 77.36 o 4 1 0 20971.74 20367.50 292.31 o 5 1 0 15761.20 15141.37 268.77 o 6 1 0 453.94 290.54 96.72 o 7 1 0 927.51 917.70 124.96 o 8 1 0 5055.66 4186.34 234.59 o 9 1 0 6395.00 6300.50 634.91 o 10 1 0 10.38 20.61 230.31 o 11 1 0 5.74 0.00 252.16 o 12 1 0 10383.26 10300.55 407.35 o 13 1 0 27.84 382.16 250.80 o 14 1 0 121.04 120.42 308.85 o 15 1 0 460.39 376.88 246.33 o 16 1 0 672.76 417.93 263.72 o 17 1 0 2.67 0.00 362.94 o 18 1 0 8.93 0.00 305.78 o 19 1 0 294.65 511.13 308.98 o 0 2 0 328685.91 302644.66 8045.67 o 1 2 0 5442.72 5433.64 73.78 o 2 2 0 118.98 150.81 31.56 o 3 2 0 2264.67 2242.98 66.65 o 4 2 0 56113.95 61245.61 1626.03 o 5 2 0 63.69 0.00 67.39 o 6 2 0 482.61 359.46 102.97 o 7 2 0 33728.30 33531.48 409.94 o 8 2 0 3765.73 3383.63 174.78 o 9 2 0 48.83 290.36 183.10 o 10 2 0 190.70 240.90 145.87 o 11 2 0 15802.66 15304.92 424.16 o 12 2 0 1115.26 1161.84 253.37 o 13 2 0 5902.98 6017.40 393.56 o 14 2 0 0.97 201.08 259.86 o 15 2 0 632.97 803.95 286.95 o 16 2 0 156.89 64.53 282.19 o 17 2 0 3669.34 3670.15 392.95 o 18 2 0 3.10 0.00 376.07 o 19 2 0 1.32 52.30 397.73 o 1 3 0 5116.36 5204.31 95.81 o 2 3 0 160.32 172.45 57.99 o 3 3 0 17502.67 17924.05 273.97 o 4 3 0 9820.48 10089.23 134.53 o 5 3 0 53637.16 52467.91 577.23 o 6 3 0 392.42 353.33 82.03 o 7 3 0 10045.53 9326.32 221.21 o 8 3 0 14079.46 13278.25 507.91 o 9 3 0 6145.86 6396.69 232.68 o 10 3 0 0.03 29.34 160.67 o 11 3 0 934.34 812.90 171.15 o 12 3 0 36674.35 38370.23 1257.46 o 13 3 0 922.39 828.80 258.49 o 14 3 0 245.16 210.63 227.34 o 15 3 0 1010.16 729.88 253.18 o 16 3 0 3492.07 3890.46 413.94 o 17 3 0 3.00 256.97 363.85 o 18 3 0 3.47 130.78 375.63 o 19 3 0 703.58 893.21 361.35 o 0 4 0 171835.44 167903.53 952.67 o 1 4 0 10652.55 10841.60 139.81 o 2 4 0 1557.67 1570.61 79.31 o 3 4 0 10621.11 10736.02 181.42 o 4 4 0 26735.61 26909.00 542.91 o 5 4 0 3688.35 3601.41 95.14 o 6 4 0 2175.68 2047.46 110.57 o 7 4 0 1317.12 1447.34 109.37 o 8 4 0 800.21 1021.36 154.17 o 9 4 0 5883.45 5640.14 226.05 o 10 4 0 23.12 51.21 194.91 o 11 4 0 11597.76 11776.81 438.75 o 12 4 0 1192.88 976.17 188.70 o 13 4 0 2622.48 2473.30 234.54 o 14 4 0 41.13 182.14 228.17 o 15 4 0 4949.01 4905.00 413.48 o 16 4 0 178.40 166.45 293.09 o 17 4 0 7.41 0.00 257.00 o 18 4 0 159.38 36.68 316.29 o 19 4 0 240.88 49.13 335.49 o 1 5 0 14885.39 15177.24 258.60 o 2 5 0 346.00 269.46 73.23 o 3 5 0 43.48 19.75 79.74 o 4 5 0 9018.51 9271.87 132.95 o 5 5 0 16529.91 16299.28 195.00 o 6 5 0 163.77 68.64 80.64 o 7 5 0 2526.89 2504.55 107.00 o 8 5 0 327.03 392.75 109.36 o 9 5 0 131.84 240.33 144.93 o 10 5 0 426.35 351.93 174.08 o 11 5 0 95.61 72.80 166.67 o 12 5 0 10691.51 11266.84 334.00 o 13 5 0 3361.52 3525.34 248.57 o 14 5 0 2.43 74.84 189.53 o 15 5 0 312.79 54.82 235.92 o 16 5 0 705.42 563.41 347.63 o 17 5 0 64.57 0.00 292.21 o 18 5 0 145.38 302.23 312.52 o 0 6 0 17900.37 16976.06 294.98 o 1 6 0 696.62 616.33 89.72 o 2 6 0 917.36 892.37 98.24 o 3 6 0 1312.07 1275.75 108.42 o 4 6 0 2929.78 3052.58 98.23 o 5 6 0 8108.69 8244.58 144.00 o 6 6 0 15.00 0.00 78.95 o 7 6 0 1050.85 804.65 97.98 o 8 6 0 9139.60 8709.47 269.57 o 9 6 0 10319.85 10436.48 249.81 o 10 6 0 2604.38 2569.16 177.75 o 11 6 0 581.10 612.59 156.42 o 12 6 0 1993.16 1740.94 211.32 o 13 6 0 39.51 75.90 191.33 o 14 6 0 348.96 370.21 190.25 o 15 6 0 2560.87 2250.77 250.41 o 16 6 0 265.73 102.60 252.37 o 17 6 0 914.47 779.21 373.33 o 18 6 0 104.99 320.80 289.96 o 1 7 0 3980.87 3734.76 136.14 o 2 7 0 325.63 266.78 86.14 o 3 7 0 3743.00 3743.10 141.51 o 4 7 0 7822.70 7936.18 192.46 o 5 7 0 694.26 618.85 91.90 o 6 7 0 1158.73 1146.40 132.60 o 7 7 0 814.57 778.06 108.31 o 8 7 0 1298.75 1048.97 130.10 o 9 7 0 3516.32 3618.05 186.74 o 10 7 0 756.75 687.19 160.55 o 11 7 0 3414.10 3649.65 203.56 o 12 7 0 9.77 78.30 158.86 o 13 7 0 1143.30 1466.90 214.99 o 14 7 0 49.08 0.00 188.72 o 15 7 0 2384.87 2523.56 308.41 o 16 7 0 186.79 252.12 244.28 o 17 7 0 121.76 47.45 305.69 o 18 7 0 22.25 293.88 325.82 o 0 8 0 556.94 753.92 147.20 o 1 8 0 11631.93 11348.56 211.16 o 2 8 0 76.56 66.78 113.61 o 3 8 0 8361.85 8515.84 199.24 o 4 8 0 9035.45 8962.65 205.15 o 5 8 0 368.05 311.96 92.46 o 6 8 0 2108.29 2179.22 136.58 o 7 8 0 800.76 781.02 155.68 o 8 8 0 12713.43 12861.00 272.83 o 9 8 0 5745.62 5864.55 222.49 o 10 8 0 1947.73 2016.25 169.29 o 11 8 0 342.48 364.87 186.81 o 12 8 0 76.55 177.41 180.26 o 13 8 0 485.85 332.12 191.03 o 14 8 0 152.29 213.20 192.81 o 15 8 0 899.19 775.24 260.31 o 16 8 0 1469.28 1764.95 288.12 o 17 8 0 54.44 166.45 264.04 o 1 9 0 214.92 107.76 121.73 o 2 9 0 7740.55 7522.70 191.79 o 3 9 0 3645.38 3584.76 162.28 o 4 9 0 4577.14 4627.51 179.56 o 5 9 0 5179.17 5524.79 193.75 o 6 9 0 30.56 34.07 147.01 o 7 9 0 312.45 207.09 190.29 o 8 9 0 943.27 654.50 169.32 o 9 9 0 3688.13 4186.40 222.53 o 10 9 0 227.37 61.19 177.14 o 11 9 0 10.61 0.00 175.27 o 12 9 0 14.75 182.79 191.33 o 13 9 0 4.55 100.49 192.94 o 14 9 0 31.85 74.81 215.75 o 15 9 0 346.14 351.26 233.32 o 16 9 0 50.78 82.48 243.84 o 17 9 0 3.32 180.65 400.78 o 0 10 0 40589.34 41930.77 595.78 o 1 10 0 7591.17 7299.08 205.84 o 2 10 0 890.93 861.47 135.93 o 3 10 0 12995.20 12978.45 260.87 o 4 10 0 27116.59 27491.40 408.22 o 5 10 0 998.02 986.54 149.39 o 6 10 0 457.60 304.62 158.87 o 7 10 0 2026.09 1899.05 177.81 o 8 10 0 7666.17 8145.17 255.79 o 9 10 0 2509.95 2431.11 203.29 o 10 10 0 569.24 653.34 193.45 o 11 10 0 242.57 63.67 167.87 o 12 10 0 46.75 53.13 207.03 o 13 10 0 406.39 342.51 277.83 o 14 10 0 500.32 728.51 430.83 o 15 10 0 318.66 281.88 265.30 o 16 10 0 1206.41 1854.69 309.29 o 1 11 0 4455.32 4038.59 195.00 o 2 11 0 9943.53 9250.51 240.65 o 3 11 0 16769.60 16378.41 299.54 o 4 11 0 11682.88 12052.84 295.16 o 5 11 0 68.83 3.60 150.95 o 6 11 0 324.34 322.43 159.10 o 7 11 0 864.61 608.88 170.44 o 8 11 0 6007.37 5895.52 253.04 o 9 11 0 305.64 393.21 168.34 o 10 11 0 275.79 132.80 205.79 o 11 11 0 1410.44 1829.27 236.33 o 12 11 0 552.76 605.07 223.26 o 13 11 0 751.83 951.07 271.49 o 14 11 0 11.16 116.25 264.62 o 15 11 0 223.60 408.11 277.11 o 0 12 0 26792.69 27069.12 543.53 o 1 12 0 2348.87 2490.78 189.80 o 2 12 0 347.09 304.55 145.10 o 3 12 0 4040.45 4081.01 206.48 o 4 12 0 8069.53 7616.04 247.35 o 5 12 0 4502.67 4391.45 201.09 o 6 12 0 9.32 0.00 176.51 o 7 12 0 11858.19 12157.56 313.23 o 8 12 0 259.35 270.98 187.47 o 9 12 0 950.91 1003.40 211.91 o 10 12 0 3064.20 3415.39 250.77 o 11 12 0 2358.12 2208.76 273.17 o 12 12 0 0.24 64.50 223.02 o 13 12 0 281.19 417.07 268.97 o 14 12 0 1787.62 2309.05 314.89 o 1 13 0 3959.48 4119.68 222.46 o 2 13 0 32.37 0.00 161.10 o 3 13 0 11241.09 11099.62 294.94 o 4 13 0 2269.91 2159.90 194.05 o 5 13 0 1267.94 1443.57 193.07 o 6 13 0 9.33 28.89 186.36 o 7 13 0 4477.09 4431.31 240.94 o 8 13 0 3792.25 3954.08 337.27 o 9 13 0 2239.18 2255.87 241.64 o 10 13 0 79.74 95.75 206.81 o 11 13 0 9.56 0.00 233.57 o 12 13 0 1177.85 962.39 293.09 o 13 13 0 401.36 378.40 492.68 o 0 14 0 497.78 409.69 255.50 o 1 14 0 4180.09 5006.97 245.56 o 2 14 0 7.67 34.96 159.30 o 3 14 0 201.39 0.00 223.37 o 4 14 0 30.51 0.00 185.57 o 5 14 0 1223.75 1122.51 250.52 o 6 14 0 97.00 0.00 217.87 o 7 14 0 4395.85 4440.61 295.46 o 8 14 0 99.60 199.16 255.52 o 9 14 0 38.10 240.82 377.24 o 10 14 0 821.00 840.68 306.43 o 11 14 0 984.69 1017.53 505.04 o 12 14 0 44.33 0.00 376.00 o 1 15 0 503.48 225.14 269.43 o 2 15 0 4116.73 5057.37 404.72 o 3 15 0 893.22 739.03 296.84 o 4 15 0 1079.99 781.89 294.08 o 5 15 0 1436.47 1981.80 354.56 o 6 15 0 73.65 100.47 327.87 o 7 15 0 2318.82 2158.03 373.28 o 8 15 0 2680.37 2246.93 634.91 o 9 15 0 544.46 944.91 374.39 o 10 15 0 97.84 228.83 374.45 o 11 15 0 125.12 172.90 472.06 o 0 16 0 451.01 61.84 482.37 o 1 16 0 29.48 162.35 338.02 o 2 16 0 31.27 230.88 507.11 o 3 16 0 11.13 0.00 332.19 o 4 16 0 304.83 38.62 341.41 o 5 16 0 258.97 307.71 348.40 o 6 16 0 38.97 230.40 339.42 o 7 16 0 38.02 0.00 564.83 o 8 16 0 163.19 0.00 597.81 o 9 16 0 82.12 115.44 614.30 o 1 17 0 574.03 188.76 302.84 o 2 17 0 877.76 536.72 315.63 o 3 17 0 539.64 304.17 312.27 o 4 17 0 611.23 241.68 363.14 o 5 17 0 740.01 784.30 368.45 o 6 17 0 59.28 0.00 581.32 o 7 17 0 344.19 202.02 618.42 o 0 18 0 721.00 779.21 416.40 o 1 18 0 283.03 237.74 381.87 o 2 18 0 71.77 36.87 378.56 o 3 18 0 9.38 0.00 371.99 o 4 18 0 409.85 997.72 465.88 o -20 1 1 0.36 86.58 445.26 o -19 1 1 20.41 0.00 384.52 o -18 1 1 490.34 340.30 315.68 o -17 1 1 6321.93 6793.67 475.08 o -16 1 1 190.96 69.03 277.47 o -15 1 1 2838.70 3005.84 374.60 o -14 1 1 3506.72 3357.97 323.89 o -13 1 1 15725.32 16935.70 517.45 o -12 1 1 28.28 63.75 219.43 o -11 1 1 328.17 367.33 205.66 o -10 1 1 3539.31 2827.45 237.73 o -9 1 1 5043.65 5253.04 206.15 o -8 1 1 734.24 639.20 127.04 o -7 1 1 30001.37 29145.86 282.34 o -6 1 1 44861.53 44343.22 319.93 o -5 1 1 203.84 260.92 73.59 o -4 1 1 453.05 488.04 49.75 o -3 1 1 17502.79 16872.57 294.16 o -2 1 1 58854.45 60992.57 747.92 o -1 1 1 147.50 230.07 53.26 o 0 1 1 32.30 187.00 25.45 o 1 1 1 4348.52 4417.63 72.67 o 2 1 1 34167.29 35097.86 525.65 o 3 1 1 5524.75 5617.10 124.95 o 4 1 1 24.62 13.83 82.58 o 5 1 1 3643.37 4363.31 191.11 o 6 1 1 4794.58 5972.11 610.18 o 7 1 1 46568.92 45096.80 2587.07 o 8 1 1 901.04 732.62 218.41 o 9 1 1 410.80 213.66 194.16 o 10 1 1 4696.40 4842.36 272.47 o 11 1 1 24656.07 24492.32 546.93 o 12 1 1 219.86 207.96 287.14 o 13 1 1 93.18 84.64 255.14 o 14 1 1 892.05 902.90 332.34 o 15 1 1 6.11 78.04 277.94 o 16 1 1 150.36 234.82 262.18 o 17 1 1 2009.88 1988.77 406.67 o 18 1 1 3615.46 4076.14 428.65 o 19 1 1 610.01 754.81 425.51 o -19 2 1 656.28 735.01 337.82 o -18 2 1 894.58 937.44 392.03 o -17 2 1 24.42 0.00 285.24 o -16 2 1 1.96 0.00 269.98 o -15 2 1 675.53 839.13 327.88 o -14 2 1 4728.71 4665.55 346.20 o -13 2 1 20.68 167.17 239.47 o -12 2 1 238.04 286.79 199.68 o -11 2 1 163.28 209.71 151.24 o -10 2 1 36219.21 37415.66 650.82 o -9 2 1 4589.17 4718.10 197.84 o -8 2 1 17.94 0.00 99.01 o -7 2 1 4193.09 3890.05 126.42 o -6 2 1 7123.00 6871.18 141.77 o -5 2 1 37844.70 37626.93 278.79 o -4 2 1 59.05 223.21 63.03 o -3 2 1 36463.27 36270.50 438.57 o -2 2 1 7426.80 6936.49 86.28 o -1 2 1 38540.31 39897.48 414.77 o 0 2 1 390.03 340.55 39.28 o 1 2 1 1062.99 981.86 55.94 o 2 2 1 2486.61 2749.26 88.11 o 3 2 1 1343.48 1310.56 88.12 o 4 2 1 0.33 64.46 70.82 o 5 2 1 22997.35 23404.95 414.03 o 6 2 1 815.24 1136.38 137.33 o 7 2 1 6702.82 6291.06 208.76 o 8 2 1 583.76 661.12 131.57 o 9 2 1 13392.38 14015.20 397.54 o 10 2 1 12476.84 11995.45 377.52 o 11 2 1 234.42 374.13 228.76 o 12 2 1 0.63 0.00 232.60 o 13 2 1 1121.22 912.90 243.41 o 14 2 1 8953.16 8735.60 409.53 o 15 2 1 4.54 30.69 243.41 o 16 2 1 43.38 0.00 289.80 o 17 2 1 140.68 0.00 306.57 o 18 2 1 367.21 350.44 294.44 o 19 2 1 651.91 735.55 323.44 o -19 3 1 373.95 318.08 327.89 o -18 3 1 2258.33 2620.14 378.10 o -17 3 1 1073.99 1030.96 369.93 o -16 3 1 0.33 0.00 277.37 o -15 3 1 756.78 838.99 368.99 o -14 3 1 160.32 582.10 263.47 o -13 3 1 2601.45 2669.80 248.30 o -12 3 1 2.47 0.00 200.77 o -11 3 1 3701.53 3925.82 225.04 o -10 3 1 6825.83 5935.27 212.07 o -9 3 1 8.94 0.00 121.82 o -8 3 1 580.58 496.80 122.59 o -7 3 1 8380.80 8291.95 194.87 o -6 3 1 29209.17 30656.74 278.45 o -5 3 1 1336.24 1256.05 84.08 o -4 3 1 3036.92 3260.99 78.66 o -3 3 1 1470.97 1612.58 60.09 o -2 3 1 6215.33 8303.60 352.29 o -1 3 1 4167.06 4285.43 103.47 o 0 3 1 1907.42 1843.84 59.80 o 1 3 1 13588.35 14163.04 142.54 o 2 3 1 760.63 1215.65 76.36 o 3 3 1 748.32 756.20 64.53 o 4 3 1 504.78 475.58 94.60 o 5 3 1 28745.28 28458.06 354.28 o 6 3 1 20526.42 20430.73 574.82 o 7 3 1 6937.02 6822.04 361.21 o 8 3 1 1086.05 999.50 131.73 o 9 3 1 6887.39 6735.48 230.70 o 10 3 1 6900.36 6796.83 246.87 o 11 3 1 5457.32 5909.44 368.57 o 12 3 1 7.21 0.00 237.05 o 13 3 1 2304.12 2105.52 304.91 o 14 3 1 6.76 113.56 266.15 o 15 3 1 457.72 718.91 343.85 o 16 3 1 43.41 133.55 355.52 o 17 3 1 641.35 463.98 378.85 o 18 3 1 523.95 869.81 354.30 o 19 3 1 15.74 0.00 432.90 o -19 4 1 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