#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212883.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_2212883_Fobs loop_ _publ_author_name 'Navarro, Maribel' 'Corona, Oscar' 'Gonz\'alez, Teresa' _publ_section_title ; (2,2'-Biquinoline-\k^2^N,N')bis(triphenylphosphine-\kP)copper(I) nitrate 2,2'-biquinoline hemisolvate hemihydrate ; _journal_coeditor_code HB2302 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1153 _journal_page_last m1155 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.553 _cell_angle_beta 86.294 _cell_angle_gamma 64.987 _cell_length_a 13.1455 _cell_length_b 15.0739 _cell_length_c 15.5800 _exptl_crystal_F_000 1086.00 _reflns_d_resolution_high 0.7525 _[local]_cod_data_source_file hb2302Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _CD2305 --' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.19 _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, -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 1 0 0 378.01 516.57 27.12 o 2 0 0 8.76 5.00 10.05 o 3 0 0 3922.53 3567.05 74.01 o 4 0 0 5.88 14.89 6.09 o 5 0 0 1679.25 1645.26 53.88 o 6 0 0 616.31 620.83 30.56 o 7 0 0 888.23 844.00 30.93 o 8 0 0 1491.71 1366.92 49.57 o 9 0 0 25.10 24.25 17.65 o 10 0 0 33.66 37.93 12.44 o 11 0 0 121.47 91.09 34.79 o 12 0 0 0.94 11.43 21.86 o 13 0 0 176.91 179.97 33.45 o 14 0 0 0.96 -30.15 64.19 o 15 0 0 49.03 -46.76 46.76 o -14 1 0 23.00 73.52 48.83 o -13 1 0 12.33 56.53 55.28 o -12 1 0 2.73 -13.05 22.82 o -11 1 0 41.42 42.56 27.30 o -10 1 0 2.14 5.68 10.08 o -9 1 0 52.79 22.22 13.63 o -8 1 0 1146.31 1120.06 48.88 o -7 1 0 309.83 286.41 19.22 o -6 1 0 597.91 559.31 26.41 o -5 1 0 1606.93 1685.99 55.27 o -4 1 0 11.94 25.98 6.08 o -3 1 0 236.78 304.05 24.45 o -2 1 0 136.38 169.83 10.25 o -1 1 0 7159.60 6342.52 81.97 o 0 1 0 5704.69 3598.12 314.88 o 1 1 0 5126.53 5410.86 114.87 o 2 1 0 580.41 621.83 20.45 o 3 1 0 52379.86 50418.43 197.42 o 4 1 0 43.41 21.97 15.10 o 5 1 0 101.30 105.33 10.21 o 6 1 0 433.47 530.31 28.33 o 7 1 0 1177.91 1076.99 42.51 o 8 1 0 2.51 24.55 9.82 o 9 1 0 163.63 156.78 24.51 o 10 1 0 279.04 288.15 28.99 o 11 1 0 50.34 65.78 20.30 o 12 1 0 72.37 18.83 15.89 o 13 1 0 2.97 51.01 37.76 o 14 1 0 37.18 -5.93 12.34 o 15 1 0 82.03 3.65 17.92 o -13 2 0 102.63 122.69 41.23 o -12 2 0 59.01 82.77 36.11 o -11 2 0 13.80 25.93 30.78 o -10 2 0 16.70 32.75 14.44 o -9 2 0 7.48 20.39 7.54 o -8 2 0 569.71 572.61 32.28 o -7 2 0 293.75 254.75 24.67 o -6 2 0 204.26 182.44 18.81 o -5 2 0 152.12 137.69 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69794.56 67984.35 5094.65 o 1 3 0 5535.96 5777.48 97.68 o 2 3 0 8498.21 8168.12 50.39 o 3 3 0 1433.72 1380.32 65.86 o 4 3 0 1112.01 1058.52 41.09 o 5 3 0 835.80 784.85 25.51 o 6 3 0 16.11 7.97 11.68 o 7 3 0 841.38 948.73 45.19 o 8 3 0 982.71 909.36 32.90 o 9 3 0 38.35 19.09 11.04 o 10 3 0 310.54 319.41 30.98 o 11 3 0 112.99 110.10 37.82 o 12 3 0 27.63 1.61 18.92 o 13 3 0 238.79 245.89 76.95 o 14 3 0 9.81 5.21 31.69 o 15 3 0 18.05 65.47 33.67 o 16 3 0 0.00 5.75 20.38 o -13 4 0 7.79 57.81 49.69 o -12 4 0 140.05 89.98 54.70 o -11 4 0 20.38 19.14 17.63 o -10 4 0 9.21 43.74 10.64 o -9 4 0 109.68 66.36 14.32 o -8 4 0 190.43 232.17 28.21 o -7 4 0 1514.66 1521.55 78.78 o -6 4 0 7.74 12.11 6.53 o -5 4 0 1468.13 1587.29 60.70 o -4 4 0 119.51 124.24 14.22 o -3 4 0 31.68 31.49 6.67 o -2 4 0 1111.70 1013.84 38.92 o -1 4 0 13161.15 13100.12 150.08 o 0 4 0 30.17 11.67 22.37 o 1 4 0 1804.70 1838.53 39.68 o 2 4 0 8.60 26.85 7.35 o 3 4 0 6515.48 6779.29 116.08 o 4 4 0 4612.80 4647.20 106.87 o 5 4 0 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0 190.98 138.67 31.69 o -6 7 0 224.71 233.06 31.66 o -5 7 0 50.58 48.52 16.77 o -4 7 0 255.20 262.78 23.90 o -3 7 0 441.48 475.26 32.10 o -2 7 0 433.71 459.56 30.00 o -1 7 0 1144.20 1328.85 47.93 o 0 7 0 147.54 161.84 14.19 o 1 7 0 3072.27 3557.99 95.75 o 2 7 0 155.29 125.46 13.12 o 3 7 0 143.26 121.97 12.48 o 4 7 0 6916.77 7586.69 199.59 o 5 7 0 5251.07 5669.65 137.10 o 6 7 0 2.41 -10.02 10.45 o 7 7 0 568.51 655.61 45.00 o 8 7 0 1.90 8.50 11.99 o 9 7 0 92.91 102.69 23.60 o 10 7 0 231.33 243.19 45.48 o 11 7 0 1.49 -37.69 69.29 o 12 7 0 830.36 795.28 93.00 o 13 7 0 26.09 60.62 43.32 o 14 7 0 4.55 44.22 26.85 o 15 7 0 1.36 1.72 27.90 o 16 7 0 9.40 -21.11 21.11 o -9 8 0 49.63 72.63 52.04 o -8 8 0 2.56 2.81 14.53 o -7 8 0 20.18 40.52 8.39 o -6 8 0 119.32 93.82 10.14 o -5 8 0 30.22 12.93 12.07 o -4 8 0 157.74 211.99 25.42 o -3 8 0 2404.51 2510.88 100.79 o -2 8 0 63.98 67.41 14.20 o -1 8 0 250.26 222.75 23.47 o 0 8 0 1105.78 1166.28 45.19 o 1 8 0 0.88 9.74 8.38 o 2 8 0 1112.21 1148.65 47.37 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