#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:50 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181037 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211741.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_2211741_Fobs loop_ _publ_author_name 'Hao, Lu-Jiang' 'Mu, Chun-Hua' 'Liu, Tian-Tian' _publ_section_title ; Poly[aquabis(\m-pyrazine-2-carboxylato)nickel(II)] ; _journal_coeditor_code BR2022 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m281 _journal_page_last m283 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.8001 _cell_length_b 9.8818 _cell_length_c 14.9112 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file br2022Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 061030c in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.89 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 416.36 393.53 13.00 o 4 0 0 1506.38 1447.99 48.93 o 6 0 0 1062.86 1052.85 42.21 o 1 1 0 1337.36 1082.80 13.52 o 2 1 0 722.63 700.73 21.83 o 3 1 0 2601.04 2847.61 72.45 o 4 1 0 6441.36 6937.93 132.85 o 5 1 0 1153.70 1116.10 21.25 o 6 1 0 448.34 429.90 14.36 o 7 1 0 794.49 785.81 29.90 o 8 1 0 176.04 211.85 20.97 o 9 1 0 448.08 552.26 44.27 o 0 2 0 17.49 17.85 2.87 o 1 2 0 2578.99 2911.39 25.11 o 2 2 0 319.20 309.68 7.90 o 3 2 0 77.69 85.19 6.05 o 4 2 0 526.34 622.71 15.20 o 5 2 0 1949.56 1776.93 30.81 o 6 2 0 284.84 302.80 10.73 o 7 2 0 1977.03 2138.24 52.13 o 8 2 0 14.61 5.33 10.27 o 9 2 0 346.63 388.22 42.50 o 1 3 0 2622.65 2530.95 22.59 o 2 3 0 336.91 339.17 8.86 o 3 3 0 1479.65 1435.74 22.64 o 4 3 0 129.74 105.29 10.31 o 5 3 0 418.51 362.79 17.30 o 6 3 0 7.60 -0.06 7.51 o 7 3 0 162.75 172.31 18.74 o 8 3 0 157.19 178.01 20.45 o 9 3 0 166.50 181.30 22.67 o 0 4 0 2444.49 2472.03 32.38 o 1 4 0 23.80 29.45 4.03 o 2 4 0 1712.37 1592.29 21.45 o 3 4 0 310.03 285.99 8.91 o 4 4 0 470.47 436.95 13.15 o 5 4 0 463.82 458.73 20.20 o 6 4 0 2228.02 2237.41 50.94 o 7 4 0 70.09 84.64 14.49 o 8 4 0 477.11 498.71 40.37 o 1 5 0 727.50 650.56 11.16 o 2 5 0 1574.23 1472.65 21.95 o 3 5 0 1343.36 1367.38 21.73 o 4 5 0 431.08 434.84 15.67 o 5 5 0 41.04 41.62 8.22 o 6 5 0 111.76 148.08 17.75 o 7 5 0 4.99 -8.33 9.71 o 8 5 0 1.63 -10.64 10.75 o 0 6 0 1296.13 1416.64 26.14 o 1 6 0 8398.66 9082.61 69.30 o 2 6 0 307.35 279.07 10.04 o 3 6 0 230.16 196.18 9.19 o 4 6 0 263.97 288.86 16.35 o 5 6 0 591.17 597.01 27.79 o 6 6 0 19.51 25.30 12.09 o 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839.68 842.18 17.57 o 3 6 1 1673.36 1622.13 26.18 o 4 6 1 56.32 48.00 8.73 o 5 6 1 820.53 847.05 24.99 o 6 6 1 75.32 77.03 15.67 o 7 6 1 17.09 2.34 10.71 o 8 6 1 69.00 86.88 18.42 o -7 7 1 985.94 1036.96 42.83 o -6 7 1 341.14 338.16 27.59 o -5 7 1 239.03 255.21 24.47 o -4 7 1 962.34 1031.53 36.33 o -3 7 1 221.88 241.39 20.09 o -2 7 1 1094.53 1001.13 20.74 o -1 7 1 1901.62 1951.13 26.88 o 0 7 1 1248.39 1426.55 19.85 o 1 7 1 1901.62 1966.74 27.06 o 2 7 1 1094.53 1032.41 20.88 o 3 7 1 221.88 207.22 10.70 o 4 7 1 962.34 1067.22 36.47 o 5 7 1 239.03 231.99 22.12 o 6 7 1 341.14 323.85 26.98 o 7 7 1 985.94 1040.77 43.04 o -7 8 1 257.42 231.44 27.42 o -6 8 1 50.34 41.31 16.29 o -5 8 1 208.62 190.75 22.50 o -4 8 1 240.49 219.67 21.65 o -3 8 1 435.45 394.13 23.26 o -2 8 1 2113.17 2086.69 40.62 o -1 8 1 328.85 346.48 12.12 o 0 8 1 7.94 2.90 4.96 o 1 8 1 328.85 342.76 11.92 o 2 8 1 2113.17 2098.66 49.92 o 3 8 1 435.45 455.70 24.41 o 4 8 1 240.49 193.64 21.11 o 5 8 1 208.62 226.48 23.59 o 6 8 1 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