#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/01/2230152.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_2230152_Fobs loop_ _publ_author_name 'Necefo\(glu, Hacali' 'Marac\?i, Ali' '\"Ozbek, F\"ureya Elif' 'Tercan, Bar\?i\,s' 'H\"okelek, Tuncer' _publ_section_title ; Diaquabis(N,N-diethylnicotinamide-\kN^1^)bis(4-ethylbenzoato-\kO)cobalt(II) ; _journal_coeditor_code SU2268 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m619 _journal_page_last m620 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.685 _cell_angle_gamma 90.000 _cell_length_a 8.4292 _cell_length_b 11.9399 _cell_length_c 18.1716 _exptl_crystal_F_000 794.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file su2268Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P 21 R 0.05' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.54 _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' 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 0 -14 0 70.61 13.78 44.82 o 1 -14 0 22.88 10.39 31.73 o 1 -13 0 76.04 20.71 32.06 o 3 -13 0 53.86 31.99 26.18 o 1 -12 0 490.43 441.43 80.54 o 2 -12 0 87.39 50.46 30.80 o 3 -12 0 12.45 13.88 15.27 o 4 -12 0 76.58 35.06 20.86 o 5 -12 0 44.66 30.23 21.83 o 1 -11 0 193.00 155.41 35.25 o 2 -11 0 965.07 939.11 96.40 o 3 -11 0 534.74 587.45 53.23 o 4 -11 0 9.88 39.14 18.74 o 5 -11 0 12.20 6.84 18.87 o 6 -11 0 73.72 66.25 31.11 o 0 -10 0 1189.00 1151.34 93.10 o 1 -10 0 384.04 350.71 35.21 o 2 -10 0 134.26 127.66 18.51 o 3 -10 0 480.73 472.88 69.21 o 4 -10 0 69.70 62.14 17.68 o 5 -10 0 185.87 201.96 56.38 o 6 -10 0 312.44 330.19 164.57 o 7 -10 0 121.94 127.56 36.68 o 1 -9 0 400.97 400.66 30.48 o 2 -9 0 54.04 52.51 13.91 o 3 -9 0 797.34 887.53 39.68 o 4 -9 0 1.80 0.00 10.59 o 5 -9 0 139.09 164.48 31.57 o 6 -9 0 23.43 46.07 19.59 o 7 -9 0 81.36 36.74 28.43 o 0 -8 0 688.68 788.77 111.72 o 1 -8 0 174.11 166.06 19.41 o 2 -8 0 88.34 73.13 11.96 o 3 -8 0 221.35 218.55 13.88 o 4 -8 0 158.85 154.10 12.72 o 5 -8 0 409.87 442.45 28.73 o 6 -8 0 245.36 327.16 33.18 o 7 -8 0 43.69 10.14 23.11 o 8 -8 0 6.95 0.00 26.36 o 1 -7 0 1170.75 1206.13 25.03 o 2 -7 0 620.07 621.98 18.43 o 3 -7 0 1540.54 1521.19 63.14 o 4 -7 0 784.80 798.89 30.36 o 5 -7 0 65.65 72.38 15.64 o 6 -7 0 73.75 55.51 17.98 o 7 -7 0 173.18 211.24 27.63 o 8 -7 0 118.30 118.12 90.20 o 0 -6 0 6368.23 6439.18 143.39 o 1 -6 0 1388.29 1276.82 23.91 o 2 -6 0 474.41 471.90 14.37 o 3 -6 0 1156.09 1267.33 37.19 o 4 -6 0 877.76 916.87 30.82 o 5 -6 0 1286.18 1391.56 46.39 o 6 -6 0 117.75 129.37 30.68 o 7 -6 0 133.40 158.49 24.24 o 8 -6 0 12.41 1.80 36.33 o 1 -5 0 785.64 732.41 14.21 o 2 -5 0 3550.63 3782.76 51.78 o 3 -5 0 1746.26 1907.79 35.24 o 4 -5 0 1936.88 1955.33 42.54 o 5 -5 0 78.24 91.92 13.37 o 6 -5 0 286.21 237.77 33.13 o 7 -5 0 125.05 156.77 22.93 o 8 -5 0 402.05 399.33 62.03 o 9 -5 0 84.46 64.76 25.99 o 0 -4 0 1084.52 1126.26 33.59 o 1 -4 0 3075.88 3207.40 41.63 o 2 -4 0 378.98 387.28 10.47 o 3 -4 0 254.88 271.57 14.58 o 4 -4 0 214.03 229.08 17.91 o 5 -4 0 3900.94 4009.60 74.43 o 6 -4 0 97.94 57.50 11.68 o 7 -4 0 330.38 288.73 20.42 o 8 -4 0 3.47 9.58 17.39 o 9 -4 0 32.83 13.44 30.22 o 1 -3 0 2639.09 2639.82 36.71 o 2 -3 0 452.95 535.17 13.55 o 3 -3 0 244.67 246.61 10.79 o 4 -3 0 374.35 401.08 16.01 o 5 -3 0 935.33 907.23 21.13 o 6 -3 0 530.58 563.07 29.40 o 7 -3 0 332.26 277.43 24.42 o 8 -3 0 1524.00 1401.05 90.93 o 9 -3 0 478.89 345.81 54.83 o 0 -2 0 48545.19 48163.38 1288.03 o 1 -2 0 2963.86 2989.86 47.94 o 2 -2 0 498.98 507.03 12.94 o 3 -2 0 2360.63 2555.48 46.22 o 4 -2 0 711.00 775.48 16.44 o 5 -2 0 471.72 490.04 18.18 o 6 -2 0 178.90 186.04 11.55 o 7 -2 0 282.96 269.62 24.07 o 8 -2 0 35.19 36.89 18.77 o 9 -2 0 212.73 157.21 27.70 o 1 -1 0 643.01 613.05 12.38 o 2 -1 0 6030.05 6363.46 91.41 o 3 -1 0 640.31 698.17 17.15 o 4 -1 0 490.73 537.37 18.66 o 5 -1 0 1924.43 1933.21 45.37 o 6 -1 0 37.83 31.89 8.65 o 7 -1 0 1141.97 1098.76 36.27 o 8 -1 0 1420.10 1440.17 63.87 o 9 -1 0 1081.35 1053.22 102.33 o 1 0 0 1874.77 1964.72 35.34 o 2 0 0 2227.22 2067.41 39.93 o 3 0 0 76.48 77.35 8.35 o 4 0 0 464.14 489.38 23.01 o 5 0 0 1501.94 1513.30 57.57 o 6 0 0 20.86 10.56 8.53 o 7 0 0 373.03 341.28 29.60 o 8 0 0 4.16 0.00 30.05 o 9 0 0 588.17 446.07 74.33 o 1 1 0 649.73 628.61 11.88 o 2 1 0 6012.67 6499.64 137.66 o 3 1 0 627.84 733.46 23.91 o 4 1 0 494.80 578.76 32.84 o 5 1 0 1939.20 1923.99 47.72 o 6 1 0 34.91 35.77 12.88 o 7 1 0 1141.99 1042.55 97.80 o 8 1 0 1431.57 1361.08 87.19 o 9 1 0 1074.16 1207.25 122.70 o 0 2 0 48560.80 50532.30 949.07 o 1 2 0 2917.37 2950.65 44.86 o 2 2 0 511.08 486.14 12.68 o 3 2 0 2343.44 2608.48 50.57 o 4 2 0 696.70 781.23 29.63 o 5 2 0 473.53 497.19 29.63 o 6 2 0 198.35 211.03 19.42 o 7 2 0 274.22 209.10 54.17 o 8 2 0 35.28 82.98 43.41 o 9 2 0 216.91 128.51 57.38 o 1 3 0 2664.60 2698.57 42.72 o 2 3 0 449.31 539.17 13.46 o 3 3 0 255.09 255.78 14.21 o 4 3 0 351.18 335.17 19.84 o 5 3 0 945.30 912.88 44.22 o 6 3 0 533.27 566.91 35.68 o 7 3 0 345.22 326.53 30.43 o 8 3 0 1531.45 1754.91 137.53 o 9 3 0 466.60 456.61 86.91 o 0 4 0 1067.62 1142.31 23.32 o 1 4 0 3055.67 3080.50 47.83 o 2 4 0 366.18 394.91 13.20 o 3 4 0 253.35 274.00 13.06 o 4 4 0 226.33 204.75 13.09 o 5 4 0 3928.06 4014.32 74.11 o 6 4 0 85.65 92.47 18.75 o 7 4 0 317.77 334.90 36.01 o 8 4 0 3.49 24.04 63.70 o 9 4 0 36.52 82.93 61.00 o 1 5 0 769.18 711.82 19.41 o 2 5 0 3572.92 3728.08 67.01 o 3 5 0 1758.62 1870.24 38.03 o 4 5 0 1933.24 1915.05 43.44 o 5 5 0 75.49 69.43 12.37 o 6 5 0 294.89 287.89 17.45 o 7 5 0 135.20 138.42 28.55 o 8 5 0 400.76 498.85 91.01 o 9 5 0 79.60 30.37 61.96 o 0 6 0 6367.00 6455.79 101.62 o 1 6 0 1407.17 1338.58 26.80 o 2 6 0 470.49 475.76 18.72 o 3 6 0 1146.59 1308.01 30.94 o 4 6 0 878.89 899.51 29.97 o 5 6 0 1281.92 1387.60 45.23 o 6 6 0 104.92 89.07 15.77 o 7 6 0 134.35 130.31 30.35 o 8 6 0 12.46 61.05 57.51 o 1 7 0 1142.78 1169.22 23.14 o 2 7 0 613.37 596.38 34.80 o 3 7 0 1554.99 1626.75 37.07 o 4 7 0 802.16 832.72 33.10 o 5 7 0 65.95 79.92 16.11 o 6 7 0 77.64 70.56 17.74 o 7 7 0 169.57 191.97 37.76 o 8 7 0 123.63 212.03 80.07 o 0 8 0 675.21 680.10 23.13 o 1 8 0 191.86 192.64 10.97 o 2 8 0 87.35 73.63 10.74 o 3 8 0 217.61 190.17 15.50 o 4 8 0 146.95 147.45 16.57 o 5 8 0 406.75 410.15 35.87 o 6 8 0 241.06 265.26 29.75 o 7 8 0 44.50 27.60 20.54 o 8 8 0 6.98 39.66 61.12 o 1 9 0 407.89 405.78 16.74 o 2 9 0 47.52 31.62 9.69 o 3 9 0 805.90 870.02 36.95 o 4 9 0 3.01 0.00 11.37 o 5 9 0 136.53 137.48 21.75 o 6 9 0 24.41 22.52 21.72 o 7 9 0 80.64 118.97 36.22 o 0 10 0 1197.49 1150.56 54.34 o 1 10 0 367.43 366.92 18.06 o 2 10 0 131.39 131.62 14.97 o 3 10 0 486.58 511.46 30.32 o 4 10 0 69.36 94.89 22.26 o 5 10 0 196.29 187.82 31.94 o 6 10 0 310.39 272.69 52.86 o 7 10 0 116.17 140.31 38.35 o 1 11 0 194.87 172.65 26.51 o 2 11 0 975.07 1035.21 61.10 o 3 11 0 531.68 563.71 49.71 o 4 11 0 10.25 0.00 21.10 o 5 11 0 11.74 26.08 25.25 o 6 11 0 74.92 98.44 38.44 o 0 12 0 1883.35 1959.93 119.44 o 1 12 0 476.99 437.11 72.23 o 2 12 0 89.14 65.43 36.68 o 3 12 0 13.16 0.00 32.33 o 4 12 0 75.32 39.26 40.57 o 5 12 0 48.16 123.70 48.53 o 1 13 0 70.56 27.49 32.56 o 2 13 0 701.82 701.17 86.90 o 3 13 0 56.24 39.32 39.76 o -1 -14 1 42.77 32.19 33.95 o 0 -14 1 70.00 21.18 32.38 o 1 -14 1 18.38 9.50 33.47 o -4 -13 1 40.32 14.40 22.32 o -3 -13 1 60.96 68.74 44.12 o -1 -13 1 186.94 141.15 38.49 o 0 -13 1 72.70 61.58 32.62 o 1 -13 1 24.65 0.00 28.30 o 2 -13 1 78.25 62.72 34.29 o 3 -13 1 77.16 45.42 26.83 o -5 -12 1 38.46 73.68 23.67 o -4 -12 1 375.49 452.84 43.93 o -3 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