#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/12/2231237.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_2231237_Fobs loop_ _publ_author_name 'Gao, Ting' 'Yang, Yu' 'Gao, Po' 'Zhang, Ju-Wen' 'Yang, Jing-Lin' _publ_section_title ; {\m-6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato-1\k^4^O^6^,O^1^,O^1'^,O^6'^;2\k^4^O^1^,N,N',O^1'^}(methanol-1\kO)(tetrafluoridoborato-1\k^2^F,F')-2-copper(II)-1-sodium ; _journal_coeditor_code NG5196 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1127 _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 117.544 _cell_angle_gamma 90.000 _cell_length_a 12.8850 _cell_length_b 14.2476 _cell_length_c 13.5078 _exptl_crystal_F_000 1084.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file ng5196Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yy-136 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 464.78 _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 11941.82 11813.36 158.09 o 3 0 0 4054.09 3752.00 47.49 o 4 0 0 7906.27 7035.83 129.24 o 5 0 0 2932.65 3003.60 45.84 o 6 0 0 8529.98 8196.27 151.88 o 7 0 0 6285.53 5851.48 199.79 o 8 0 0 6811.52 7337.24 138.12 o 9 0 0 1463.20 1555.45 42.06 o 10 0 0 60.04 44.70 18.04 o 11 0 0 1019.10 1086.77 35.62 o 12 0 0 281.43 420.71 34.67 o 13 0 0 585.18 514.32 48.26 o 14 0 0 518.73 629.08 36.67 o 2 1 0 12925.80 12752.92 145.96 o 3 1 0 533.27 548.13 12.17 o 4 1 0 4431.05 4534.01 46.13 o 5 1 0 803.68 878.47 12.25 o 6 1 0 1215.49 1094.05 20.13 o 7 1 0 1080.84 1206.81 20.33 o 8 1 0 1.20 12.31 9.74 o 9 1 0 28.33 53.52 9.99 o 10 1 0 3.61 11.69 10.35 o 11 1 0 14.53 11.32 10.20 o 12 1 0 40.48 34.70 13.83 o 13 1 0 67.76 88.36 16.33 o 14 1 0 49.18 92.91 17.02 o 1 2 0 298.66 338.88 7.58 o 2 2 0 3091.74 2809.09 27.55 o 3 2 0 4123.55 3793.42 35.37 o 4 2 0 2823.03 2711.33 31.06 o 5 2 0 2053.26 1789.09 21.48 o 6 2 0 7046.00 7236.19 111.47 o 7 2 0 1207.61 1029.99 20.25 o 8 2 0 3473.06 3668.63 46.02 o 9 2 0 3901.07 4105.68 111.75 o 10 2 0 1261.72 1239.33 24.66 o 11 2 0 211.10 247.27 17.33 o 12 2 0 326.83 373.71 29.30 o 13 2 0 323.27 338.64 23.84 o 14 2 0 226.35 250.34 26.61 o 1 3 0 182.01 196.06 8.21 o 2 3 0 899.39 858.45 11.02 o 3 3 0 15.32 20.59 5.87 o 4 3 0 1194.90 1439.71 24.72 o 5 3 0 9186.61 10504.21 122.44 o 6 3 0 1.00 35.28 6.79 o 7 3 0 27.27 27.47 9.14 o 8 3 0 1069.04 1160.97 30.13 o 9 3 0 0.12 -2.20 8.00 o 10 3 0 106.31 99.05 11.19 o 11 3 0 98.61 112.40 14.44 o 12 3 0 74.21 58.02 13.34 o 13 3 0 63.22 76.36 17.59 o 14 3 0 4.75 0.56 12.37 o 0 4 0 10251.63 10281.02 145.89 o 1 4 0 6439.68 6270.95 54.71 o 2 4 0 4.56 5.49 3.31 o 3 4 0 135.93 139.00 8.53 o 4 4 0 987.70 1255.40 25.21 o 5 4 0 1058.69 994.34 16.12 o 6 4 0 436.89 492.94 18.13 o 7 4 0 39.30 53.46 7.51 o 8 4 0 84.35 78.61 8.61 o 9 4 0 12.99 19.20 8.00 o 10 4 0 81.77 91.06 15.31 o 11 4 0 46.60 58.98 11.04 o 12 4 0 4.45 17.12 12.92 o 13 4 0 10.11 45.09 16.15 o 14 4 0 11.38 23.29 23.25 o 1 5 0 10820.01 10397.71 111.11 o 2 5 0 5356.51 5120.97 67.51 o 3 5 0 641.30 706.76 12.38 o 4 5 0 469.01 434.07 22.67 o 5 5 0 257.92 420.61 27.31 o 6 5 0 290.55 295.84 10.55 o 7 5 0 776.19 789.09 21.17 o 8 5 0 34.88 50.10 8.86 o 9 5 0 0.62 2.03 7.51 o 10 5 0 310.89 274.08 12.96 o 11 5 0 0.00 7.48 8.83 o 12 5 0 0.19 9.00 11.05 o 13 5 0 36.95 26.56 11.14 o 14 5 0 0.62 33.77 17.29 o 0 6 0 18064.95 16577.39 274.17 o 1 6 0 87.82 72.72 5.50 o 2 6 0 185.72 162.05 8.14 o 3 6 0 13462.77 13321.31 142.08 o 4 6 0 4946.49 4791.35 54.55 o 5 6 0 6.06 19.41 6.80 o 6 6 0 2317.91 2252.86 34.85 o 7 6 0 1242.72 1082.24 30.62 o 8 6 0 202.08 251.80 15.40 o 9 6 0 218.55 253.38 11.94 o 10 6 0 141.35 124.38 12.07 o 11 6 0 577.02 674.55 30.35 o 12 6 0 235.42 283.25 38.72 o 13 6 0 104.48 77.05 16.51 o 14 6 0 269.75 315.29 37.14 o 1 7 0 159.49 219.15 18.35 o 2 7 0 4059.99 4402.33 54.34 o 3 7 0 33.24 20.41 6.68 o 4 7 0 556.43 536.77 10.33 o 5 7 0 495.29 485.51 11.08 o 6 7 0 547.40 618.69 19.47 o 7 7 0 260.56 304.73 13.36 o 8 7 0 84.37 75.18 9.17 o 9 7 0 72.61 52.95 12.27 o 10 7 0 0.79 3.15 5.75 o 11 7 0 5.52 -5.17 10.65 o 12 7 0 3.43 2.97 14.11 o 13 7 0 24.40 38.83 17.54 o 0 8 0 2488.20 2196.50 33.75 o 1 8 0 2385.91 2185.21 29.00 o 2 8 0 4005.96 3937.25 46.73 o 3 8 0 5711.87 5531.84 59.13 o 4 8 0 2952.25 2836.87 39.27 o 5 8 0 4943.09 4808.95 76.33 o 6 8 0 5013.13 5003.94 52.32 o 7 8 0 1470.36 1373.33 26.38 o 8 8 0 1155.49 1123.56 63.89 o 9 8 0 1022.74 836.80 59.27 o 10 8 0 1361.82 1120.63 87.44 o 11 8 0 820.75 738.32 80.23 o 12 8 0 604.04 568.49 41.97 o 13 8 0 102.32 57.43 21.06 o 1 9 0 43.29 34.40 5.71 o 2 9 0 192.78 232.25 11.88 o 3 9 0 600.13 614.11 18.81 o 4 9 0 226.65 238.61 13.19 o 5 9 0 0.02 -5.28 6.44 o 6 9 0 52.32 55.60 6.62 o 7 9 0 333.87 287.13 13.43 o 8 9 0 0.26 -7.87 9.13 o 9 9 0 83.90 59.46 16.74 o 10 9 0 11.35 23.57 12.34 o 11 9 0 21.88 -5.03 21.88 o 12 9 0 6.10 9.24 21.15 o 0 10 0 489.55 594.09 16.84 o 1 10 0 4830.20 4615.07 48.82 o 2 10 0 2991.99 3168.14 47.99 o 3 10 0 2241.67 2290.59 35.86 o 4 10 0 1398.24 1363.19 25.17 o 5 10 0 986.25 978.88 15.32 o 6 10 0 5.61 -0.51 6.05 o 7 10 0 174.91 193.71 12.44 o 8 10 0 767.12 794.16 72.06 o 9 10 0 619.87 613.92 29.82 o 10 10 0 627.04 623.58 25.60 o 11 10 0 393.08 426.19 37.15 o 12 10 0 291.13 229.60 44.48 o 1 11 0 948.54 946.24 22.01 o 2 11 0 0.10 1.06 6.09 o 3 11 0 201.85 170.34 12.57 o 4 11 0 1497.05 1515.45 41.43 o 5 11 0 51.53 34.88 10.24 o 6 11 0 227.60 240.84 11.38 o 7 11 0 0.20 9.34 14.37 o 8 11 0 0.89 3.67 12.11 o 9 11 0 0.05 -2.78 12.87 o 10 11 0 0.13 5.30 26.88 o 11 11 0 33.30 27.97 38.67 o 0 12 0 341.77 254.10 28.70 o 1 12 0 104.15 95.86 9.73 o 2 12 0 1042.03 1051.84 22.14 o 3 12 0 218.10 246.21 18.75 o 4 12 0 101.85 109.26 13.62 o 5 12 0 185.81 181.39 14.92 o 6 12 0 22.13 27.44 5.92 o 7 12 0 50.71 38.80 16.78 o 8 12 0 9.77 19.39 12.60 o 9 12 0 12.26 12.17 34.47 o 10 12 0 9.02 36.68 37.24 o 11 12 0 7.18 -12.82 52.97 o 1 13 0 96.76 94.65 10.06 o 2 13 0 0.43 -0.55 7.97 o 3 13 0 30.66 14.96 9.29 o 4 13 0 60.58 36.20 7.95 o 5 13 0 143.41 120.83 14.89 o 6 13 0 0.04 7.66 7.36 o 7 13 0 9.38 -5.27 14.73 o 8 13 0 22.58 25.90 26.92 o 9 13 0 56.05 48.89 39.92 o 10 13 0 1.35 32.23 32.59 o 0 14 0 109.37 113.95 18.35 o 1 14 0 116.83 119.31 13.28 o 2 14 0 38.53 49.31 8.88 o 3 14 0 502.60 582.45 18.92 o 4 14 0 297.71 309.45 17.88 o 5 14 0 201.63 179.32 13.70 o 6 14 0 134.98 92.81 21.75 o 7 14 0 176.42 193.26 36.09 o 8 14 0 136.55 190.11 38.45 o 9 14 0 116.46 120.32 38.27 o 1 15 0 48.65 43.70 10.63 o 2 15 0 50.33 55.87 13.25 o 3 15 0 2.53 -4.12 8.39 o 4 15 0 12.71 17.37 9.16 o 5 15 0 0.67 0.85 7.67 o 6 15 0 6.04 6.53 19.31 o 7 15 0 3.28 3.20 24.81 o 8 15 0 2.94 3.49 31.21 o 0 16 0 113.11 105.86 20.79 o 1 16 0 512.15 501.91 23.53 o 2 16 0 742.81 780.62 26.02 o 3 16 0 124.03 113.06 15.99 o 4 16 0 308.22 341.42 34.86 o 5 16 0 473.76 421.52 33.30 o 6 16 0 175.01 196.29 35.65 o 7 16 0 111.52 95.99 28.74 o 1 17 0 51.80 25.71 13.11 o 2 17 0 42.81 31.24 10.76 o 3 17 0 9.73 16.36 18.27 o 4 17 0 84.17 58.88 22.79 o 5 17 0 4.30 0.19 26.15 o 0 18 0 101.47 80.48 20.27 o 1 18 0 281.34 259.62 30.06 o 2 18 0 516.94 455.41 85.88 o 3 18 0 181.70 151.27 30.53 o -15 1 1 3.32 7.24 15.15 o -14 1 1 45.34 18.01 16.89 o -13 1 1 0.78 11.51 12.87 o -12 1 1 81.75 64.91 14.67 o -11 1 1 229.83 233.51 16.92 o -10 1 1 1717.94 1703.26 35.56 o -9 1 1 534.23 604.74 19.65 o -8 1 1 1388.83 1338.78 23.38 o -7 1 1 2632.26 2656.51 43.74 o -6 1 1 516.46 623.51 15.69 o -5 1 1 58.87 53.32 8.42 o -4 1 1 1200.16 1270.17 18.80 o -3 1 1 5579.11 5898.21 69.51 o -2 1 1 1120.25 932.93 13.97 o 1 1 1 331.90 333.32 5.15 o 2 1 1 37.52 43.57 3.18 o 3 1 1 595.42 498.24 13.74 o 4 1 1 332.99 249.09 7.45 o 5 1 1 116.76 106.43 6.34 o 6 1 1 225.79 176.02 11.44 o 7 1 1 171.40 188.20 10.76 o 8 1 1 23.49 29.15 8.78 o 9 1 1 749.39 813.89 22.92 o 10 1 1 255.92 253.76 16.43 o 11 1 1 328.44 377.80 25.53 o 12 1 1 54.22 75.28 14.04 o 13 1 1 116.38 88.02 18.33 o 14 1 1 161.06 181.33 21.04 o -15 2 1 135.35 127.15 20.42 o -14 2 1 146.55 125.69 19.05 o -13 2 1 121.97 174.49 20.53 o -12 2 1 500.13 517.81 21.39 o -11 2 1 988.78 978.97 25.77 o -10 2 1 53.35 52.67 12.03 o -9 2 1 21.27 21.40 10.06 o -8 2 1 747.31 736.19 25.13 o -7 2 1 2552.25 2609.78 50.50 o -6 2 1 14.35 15.23 7.30 o -5 2 1 6873.91 6134.81 67.38 o -4 2 1 3977.60 4332.55 50.73 o -3 2 1 6681.08 6253.06 72.77 o -2 2 1 4792.38 5065.96 75.59 o -1 2 1 916.48 951.78 10.57 o 0 2 1 1221.67 1220.98 17.26 o 1 2 1 7708.66 7528.81 500.33 o 2 2 1 5427.15 5633.41 96.64 o 3 2 1 5139.56 4710.04 36.99 o 4 2 1 1581.52 1469.12 15.04 o 5 2 1 374.53 277.77 13.01 o 6 2 1 1152.10 1000.25 19.47 o 7 2 1 2504.72 2643.75 35.37 o 8 2 1 1858.99 1881.80 34.64 o 9 2 1 2691.31 2718.05 41.85 o 10 2 1 1015.78 1139.47 29.31 o 11 2 1 9.11 -10.20 10.28 o 12 2 1 84.73 61.07 14.38 o 13 2 1 88.35 105.04 15.85 o 14 2 1 43.24 30.30 16.27 o -15 3 1 18.96 42.99 17.71 o -14 3 1 222.08 194.13 21.08 o -13 3 1 296.60 308.34 25.42 o -12 3 1 71.73 66.48 12.50 o -11 3 1 273.86 277.67 17.97 o -10 3 1 963.08 988.29 23.98 o -9 3 1 271.03 312.85 16.49 o -8 3 1 1000.38 823.77 22.76 o -7 3 1 2125.31 1989.29 30.94 o -6 3 1 2952.34 3292.92 49.71 o -5 3 1 2764.67 2583.22 34.92 o -4 3 1 6862.44 6772.31 70.37 o -3 3 1 5202.10 5111.21 70.08 o -2 3 1 752.17 718.86 12.83 o -1 3 1 2880.55 2684.24 50.22 o 0 3 1 6739.25 6120.16 84.81 o 1 3 1 5276.48 4929.26 142.56 o 2 3 1 3922.18 3420.35 48.17 o 3 3 1 13770.88 13274.53 242.77 o 4 3 1 6952.98 6580.87 60.39 o 5 3 1 3122.03 3527.89 51.53 o 6 3 1 2768.74 2429.70 23.97 o 7 3 1 2866.93 2803.12 36.00 o 8 3 1 1189.46 1357.30 21.14 o 9 3 1 30.24 19.68 9.14 o 10 3 1 1218.57 1175.10 25.09 o 11 3 1 743.21 852.19 22.28 o 12 3 1 227.29 250.82 17.28 o 13 3 1 150.28 103.22 14.58 o 14 3 1 204.69 319.76 38.80 o -14 4 1 186.46 166.81 25.57 o -13 4 1 99.45 120.63 18.46 o -12 4 1 669.02 690.90 26.60 o -11 4 1 1126.24 1095.55 24.85 o -10 4 1 10.12 8.80 9.38 o -9 4 1 315.16 338.74 22.03 o -8 4 1 1660.80 1587.82 28.29 o -7 4 1 1126.68 1074.74 22.93 o -6 4 1 280.65 309.72 38.81 o -5 4 1 12009.44 13001.22 167.54 o -4 4 1 9492.46 9711.60 110.52 o -3 4 1 2644.53 2640.94 25.65 o -2 4 1 387.97 419.10 13.96 o -1 4 1 5948.20 5230.11 41.29 o 0 4 1 180.36 248.51 12.51 o 1 4 1 16.62 7.87 4.64 o 2 4 1 10424.86 9829.67 137.89 o 3 4 1 14432.12 14867.56 179.57 o 4 4 1 5293.18 6051.31 66.71 o 5 4 1 1602.82 1541.39 23.84 o 6 4 1 1719.62 1595.22 19.33 o 7 4 1 1482.64 1492.12 23.15 o 8 4 1 60.06 65.82 9.98 o 9 4 1 481.74 429.05 19.55 o 10 4 1 926.74 1056.32 24.54 o 11 4 1 145.85 136.15 12.49 o 12 4 1 261.96 250.97 18.71 o 13 4 1 242.66 269.31 36.61 o 14 4 1 30.63 9.34 24.43 o -14 5 1 284.83 336.53 54.04 o -13 5 1 374.74 430.70 23.53 o -12 5 1 318.12 395.37 19.41 o -11 5 1 288.49 305.06 18.51 o -10 5 1 341.37 412.47 19.88 o -9 5 1 153.60 175.99 15.68 o -8 5 1 451.69 385.20 18.01 o -7 5 1 2140.49 2098.65 35.78 o -6 5 1 1511.47 1385.35 55.62 o -5 5 1 2439.46 2645.90 36.21 o -4 5 1 11783.92 11360.11 125.69 o -3 5 1 4961.67 4933.39 55.36 o -2 5 1 2259.03 2175.82 23.23 o -1 5 1 5054.12 4547.77 42.11 o 0 5 1 4161.30 3900.82 36.38 o 1 5 1 4983.36 4658.53 45.02 o 2 5 1 3654.93 3713.45 35.50 o 3 5 1 9161.30 8709.37 148.11 o 4 5 1 7842.08 8958.69 118.34 o 5 5 1 3295.46 2953.66 42.97 o 6 5 1 1155.72 1051.08 14.21 o 7 5 1 2761.01 2691.12 30.03 o 8 5 1 195.44 254.03 12.37 o 9 5 1 415.33 438.83 14.99 o 10 5 1 369.17 385.58 23.79 o 11 5 1 580.08 712.82 29.35 o 12 5 1 233.40 191.43 19.38 o 13 5 1 228.14 188.92 37.60 o -14 6 1 192.84 219.78 44.82 o -13 6 1 342.50 354.89 21.20 o -12 6 1 292.04 325.90 16.44 o -11 6 1 283.72 343.00 18.82 o -10 6 1 595.46 547.16 20.37 o -9 6 1 498.36 513.38 26.65 o -8 6 1 16.09 15.20 9.59 o -7 6 1 443.21 416.60 24.32 o -6 6 1 1165.96 1148.66 20.90 o -5 6 1 874.16 733.31 26.68 o -4 6 1 55.09 38.24 6.33 o -3 6 1 3744.56 3744.23 35.18 o -2 6 1 2115.48 2063.87 23.64 o -1 6 1 1670.55 1493.55 17.05 o 0 6 1 33.37 25.95 4.25 o 1 6 1 2064.38 2018.26 19.52 o 2 6 1 1189.41 1155.24 16.36 o 3 6 1 1011.38 1005.29 32.75 o 4 6 1 1866.01 1735.52 30.23 o 5 6 1 1677.01 1887.99 30.71 o 6 6 1 423.19 360.23 24.13 o 7 6 1 179.87 184.12 9.69 o 8 6 1 487.11 442.03 13.88 o 9 6 1 29.25 52.90 7.97 o 10 6 1 1.63 3.58 5.54 o 11 6 1 263.79 213.83 38.46 o 12 6 1 250.98 283.62 25.75 o 13 6 1 120.46 78.31 20.99 o -14 7 1 1.18 14.14 19.52 o -13 7 1 30.55 15.71 20.62 o -12 7 1 261.66 223.19 17.55 o -11 7 1 72.51 77.45 10.86 o -10 7 1 3.13 0.01 10.08 o -9 7 1 191.81 207.52 16.91 o -8 7 1 648.43 681.53 21.14 o -7 7 1 21.16 14.19 8.08 o -6 7 1 776.91 776.99 23.05 o -5 7 1 1356.15 1428.81 22.18 o -4 7 1 104.29 90.76 6.45 o -3 7 1 231.73 209.15 8.78 o -2 7 1 257.41 173.99 7.50 o -1 7 1 69.31 107.81 6.66 o 0 7 1 14.12 11.55 5.30 o 1 7 1 2827.96 2578.46 22.53 o 2 7 1 1888.99 1931.72 23.16 o 3 7 1 1721.45 1654.73 29.33 o 4 7 1 13.98 13.05 5.46 o 5 7 1 2156.63 2169.35 34.66 o 6 7 1 94.13 79.29 10.25 o 7 7 1 97.75 119.22 8.93 o 8 7 1 24.73 11.74 7.45 o 9 7 1 948.86 1027.67 30.40 o 10 7 1 113.74 126.72 17.16 o 11 7 1 263.85 247.15 35.30 o 12 7 1 124.36 65.37 15.39 o 13 7 1 60.25 77.88 52.88 o -13 8 1 48.90 11.36 21.08 o -12 8 1 10.82 30.08 13.70 o -11 8 1 5.40 5.32 6.78 o -10 8 1 88.30 79.03 12.75 o -9 8 1 3.65 3.20 7.88 o -8 8 1 478.58 459.06 23.31 o -7 8 1 7.92 8.16 9.77 o -6 8 1 11.88 19.13 9.75 o -5 8 1 300.44 345.19 11.36 o -4 8 1 128.30 91.77 9.67 o -3 8 1 147.39 136.31 8.77 o -2 8 1 1243.32 1213.08 18.99 o -1 8 1 348.07 257.77 9.49 o 0 8 1 39.78 20.27 5.02 o 1 8 1 0.77 3.71 4.91 o 2 8 1 21.07 28.71 9.81 o 3 8 1 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