#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:03:11 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180912 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/53/2105315.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_2105315_Fobs loop_ _publ_author_name 'Dumitru, Florina' 'Legrand, Yves-Marie' 'Barboiu, Mihail' 'van der Lee, Arie' _publ_section_title ; Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes ; _journal_coeditor_code EB5021 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 43 _journal_page_last 54 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _audit_creation_date 12-10-30 _audit_creation_method CRYSTALS _cell_angle_alpha 93.942(5) _cell_angle_beta 91.113(5) _cell_angle_gamma 90.349(5) _cell_length_a 10.2008(6) _cell_length_b 10.2790(7) _cell_length_c 21.6355(14) _cod_data_source_file eb5021L22sup3.hkl _cod_data_source_block L22 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_observed_status _refln_refinement_weight 0 0 -3 16.21 8.96 1.35 o 0.3036E-02 0 0 4 11.46 4.82 2.66 o 0.1618E-02 0 0 -5 19.03 16.83 2.32 o 0.8568E-02 0 0 -6 255.61 225.52 0.70 o 0.1536E-02 0 0 7 -11.32 0.26 6.33 < 0.0000E+00 0 0 8 266.60 249.31 0.92 o 0.1337E-02 0 0 -9 34.49 32.45 1.79 o 0.2838E-01 0 0 -10 231.07 202.82 0.81 o 0.1935E-02 0 0 11 27.32 22.65 2.38 o 0.1527E-01 0 0 -12 144.23 137.35 0.88 o 0.5687E-02 0 0 -13 21.35 17.42 4.22 o 0.8388E-02 0 0 -14 54.17 56.21 2.03 o 0.3744E-01 0 0 15 34.52 29.96 2.15 o 0.2334E-01 0 0 -16 100.07 98.45 1.14 o 0.1408E-01 0 0 17 4.51 6.17 19.43 < 0.0000E+00 0 0 -18 36.83 28.33 6.00 o 0.2078E-01 0 0 -19 16.70 18.75 14.19 < 0.0000E+00 0 0 20 11.17 6.26 22.20 < 0.0000E+00 0 0 -21 -0.82 2.39 588.64 < 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0.2229E-01 -4 -5 3 59.77 57.07 1.49 o 0.3998E-01 4 5 -3 58.13 57.07 3.42 o 0.1596E-01 -4 -5 3 50.95 57.07 3.55 o 0.1185E-01 -4 -5 2 20.03 41.13 1.17 o 0.0000E+00 -4 -5 1 85.11 40.01 0.97 o 0.0000E+00 -4 -5 1 82.61 40.01 2.31 o 0.0000E+00 -4 -5 0 13.29 14.65 3.34 o 0.1196E-01 4 5 0 21.92 14.65 4.79 o 0.1535E-01 -4 -5 -1 148.68 161.44 2.05 o 0.3394E-02 -4 -5 -2 188.78 152.11 2.52 o 0.3110E-02 4 5 2 184.86 152.11 2.51 o 0.3474E-02 -4 -5 -3 35.58 35.43 7.36 o 0.2642E-01 4 5 3 45.25 35.43 5.77 o 0.2604E-01 -4 -5 -4 60.27 68.78 4.70 o 0.3156E-01 4 5 4 66.42 68.78 4.62 o 0.3563E-01 -4 -5 -5 24.31 5.92 10.08 < 0.0000E+00 4 5 5 5.92 5.92 5.24 o 0.3794E-01 4 5 6 44.43 55.49 1.37 o 0.3080E-01 4 5 6 51.15 55.49 6.16 o 0.3905E-01 4 5 7 88.51 100.57 1.29 o 0.1550E-01 4 5 7 106.61 100.57 2.79 o 0.1712E-01 4 5 8 87.08 100.81 1.65 o 0.1497E-01 4 5 8 96.35 100.81 2.75 o 0.1642E-01 4 5 9 19.16 33.85 6.48 < 0.0000E+00 4 5 9 29.02 33.85 7.66 < 0.0000E+00 4 5 10 17.46 14.48 8.40 < 0.0000E+00 4 5 10 16.34 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25.77 3.55 o 0.1475E-01 -1 -2 11 50.52 53.68 2.02 o 0.3899E-01 -1 -2 10 37.21 36.08 2.81 o 0.2707E-01 -1 -2 9 72.87 78.25 1.44 o 0.2913E-01 -1 -2 8 165.20 164.25 0.97 o 0.5182E-02 -1 -2 7 53.76 51.60 1.60 o 0.3876E-01 -1 -2 6 216.60 213.22 0.98 o 0.2664E-02 -1 -2 5 69.63 77.43 0.91 o 0.2790E-01 1 2 -4 133.07 131.23 0.60 o 0.9157E-02 -1 -2 3 203.33 196.52 0.81 o 0.3272E-02 1 2 1 50.01 34.56 0.87 o 0.1686E-01 1 2 2 140.02 133.75 0.55 o 0.8519E-02 1 2 3 41.89 33.09 1.24 o 0.2134E-01 -1 -2 -4 40.15 35.34 1.27 o 0.2414E-01 1 2 5 63.37 61.85 0.94 o 0.3904E-01 1 2 6 45.92 47.15 1.49 o 0.3779E-01 1 2 7 156.69 163.42 0.80 o 0.5226E-02 1 2 8 127.47 135.45 0.93 o 0.8273E-02 1 2 9 37.08 40.86 1.59 o 0.3192E-01 1 2 10 26.18 32.01 1.90 o 0.2130E-01 1 2 11 61.66 70.40 1.23 o 0.2972E-01 1 2 12 122.72 122.44 1.89 o 0.1105E-01 1 2 13 72.50 74.89 2.22 o 0.3141E-01 1 2 14 15.57 15.96 3.76 o 0.5749E-02 1 2 15 19.48 15.60 9.51 < 0.0000E+00 -1 -2 -16 78.95 80.29 2.73 o 0.2894E-01 -1 -2 -17 53.43 50.38 4.29 o 0.3907E-01 -1 -2 -18 51.39 55.23 4.81 o 0.3879E-01 -1 -2 -19 110.34 106.67 2.51 o 0.1530E-01 -1 -2 -20 3.95 1.10 44.80 < 0.0000E+00 -1 -2 -21 83.65 82.04 3.07 o 0.2744E-01 1 2 22 37.80 27.95 5.86 o 0.1489E-01 -1 -2 -23 72.51 66.31 3.90 o 0.3479E-01 -1 -2 -24 19.31 4.21 14.00 < 0.0000E+00 1 2 25 34.39 36.00 7.66 o 0.2680E-01 -1 -2 -26 -6.55 15.58 44.51 < 0.0000E+00 1 2 27 31.68 26.99 11.48 < 0.0000E+00 1 3 -27 22.19 15.51 14.12 < 0.0000E+00 1 3 -26 41.88 36.67 6.05 o 0.2657E-01 1 3 -25 11.80 8.65 21.78 < 0.0000E+00 1 3 -24 9.57 20.73 20.88 < 0.0000E+00 1 3 -23 -13.71 3.16 15.72 < 0.0000E+00 1 3 -22 77.78 77.40 3.20 o 0.3063E-01 -1 -3 21 53.10 52.19 4.14 o 0.3989E-01 1 3 -20 46.75 51.20 3.06 o 0.3767E-01 1 3 -19 43.43 39.20 3.58 o 0.2965E-01 1 3 -18 31.86 30.67 4.59 o 0.2076E-01 1 3 -17 -7.20 3.29 19.03 < 0.0000E+00 1 3 -16 114.82 111.90 1.70 o 0.1353E-01 -1 -3 15 -7.34 5.21 16.07 < 0.0000E+00 -1 -3 14 33.26 36.38 3.90 o 0.2656E-01 -1 -3 13 34.97 32.77 3.45 o 0.2334E-01 -1 -3 12 7.83 5.47 12.81 < 0.0000E+00 -1 -3 11 46.18 44.55 2.37 o 0.3520E-01 -1 -3 10 220.02 216.74 1.25 o 0.2577E-02 1 3 -9 46.90 46.06 2.03 o 0.3705E-01 -1 -3 8 40.96 39.04 2.02 o 0.3023E-01 1 3 -7 20.21 14.82 4.16 o 0.5412E-02 1 3 -6 -4.56 6.40 12.96 < 0.0000E+00 -1 -3 5 138.79 125.60 0.74 o 0.9322E-02 -1 -3 4 209.16 208.46 0.88 o 0.2807E-02 1 3 -3 206.31 200.59 1.69 o 0.3113E-02 1 3 1 43.25 45.05 1.80 o 0.3621E-01 -1 -3 -2 179.46 176.64 0.67 o 0.4244E-02 1 3 3 41.76 38.16 1.44 o 0.2911E-01 -1 -3 -4 173.48 168.30 0.68 o 0.4791E-02 -1 -3 -5 31.75 35.27 1.72 o 0.2460E-01 1 3 6 32.51 27.96 1.91 o 0.1684E-01 -1 -3 -7 27.29 21.33 2.27 o 0.9563E-02 1 3 8 189.01 189.68 0.76 o 0.3567E-02 1 3 9 65.29 62.89 1.39 o 0.3850E-01 1 3 10 114.05 107.73 1.79 o 0.1449E-01 1 3 11 42.29 43.44 1.90 o 0.3508E-01 1 3 12 103.16 100.78 1.89 o 0.1776E-01 1 3 13 39.00 43.46 1.63 o 0.3372E-01 1 3 14 36.62 43.04 2.62 o 0.3183E-01 1 3 15 32.66 33.66 4.65 o 0.2430E-01 -1 -3 -16 93.20 91.73 2.63 o 0.2188E-01 -1 -3 -17 21.11 9.69 9.77 < 0.0000E+00 -1 -3 -18 131.56 126.07 2.33 o 0.1001E-01 -1 -3 -19 21.48 27.34 9.72 < 0.0000E+00 -1 -3 -20 57.26 52.75 4.55 o 0.3888E-01 1 3 21 12.69 12.82 16.00 < 0.0000E+00 -1 -3 -22 13.07 19.13 16.86 < 0.0000E+00 -1 -3 -23 19.23 13.11 12.16 < 0.0000E+00 -1 -3 -24 17.65 17.01 14.09 < 0.0000E+00 -1 -3 -25 -17.79 1.95 13.22 < 0.0000E+00 1 3 26 36.85 28.37 9.21 o 0.1697E-01 1 4 -27 27.30 22.20 10.94 < 0.0000E+00 1 4 -26 28.00 28.27 9.17 < 0.0000E+00 1 4 -25 14.06 21.94 17.04 < 0.0000E+00 1 4 -24 23.97 22.69 9.04 < 0.0000E+00 1 4 -23 41.18 44.49 5.77 o 0.3497E-01 1 4 -22 21.09 15.30 8.78 < 0.0000E+00 1 4 -21 56.40 53.42 3.99 o 0.3948E-01 1 4 -20 44.18 45.20 3.50 o 0.3611E-01 1 4 -19 63.57 61.70 2.61 o 0.3910E-01 1 4 -18 70.62 67.93 2.22 o 0.3590E-01 1 4 -17 86.18 85.60 2.13 o 0.2584E-01 1 4 -16 14.03 18.44 10.37 < 0.0000E+00 -1 -4 15 51.47 55.06 2.53 o 0.3915E-01 -1 -4 14 28.55 30.28 3.89 o 0.1993E-01 -1 -4 13 111.64 110.80 1.77 o 0.1428E-01 -1 -4 12 35.19 32.17 3.26 o 0.2302E-01 1 4 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26.30 < 0.0000E+00 -1 -4 -19 36.10 34.88 6.57 o 0.2657E-01 -1 -4 -20 49.61 50.74 4.73 o 0.3947E-01 -1 -4 -21 50.94 47.00 5.05 o 0.3637E-01 -1 -4 -22 -1.49 1.91 157.46 < 0.0000E+00 -1 -4 -23 41.95 43.96 6.76 o 0.3516E-01 -1 -4 -24 17.80 3.66 13.01 < 0.0000E+00 1 4 25 14.22 5.42 22.73 < 0.0000E+00 1 4 26 30.36 30.37 12.70 < 0.0000E+00 1 5 -27 24.88 17.06 15.29 < 0.0000E+00 1 5 -26 -9.48 11.17 29.43 < 0.0000E+00 1 5 -25 -5.17 7.79 50.39 < 0.0000E+00 1 5 -24 -13.75 3.86 14.83 < 0.0000E+00 1 5 -23 29.11 30.80 7.38 < 0.0000E+00 1 5 -22 51.13 51.75 3.96 o 0.3988E-01 1 5 -21 41.95 42.16 5.08 o 0.3362E-01 1 5 -20 56.54 60.02 2.80 o 0.3864E-01 1 5 -19 13.13 7.91 10.78 < 0.0000E+00 1 5 -18 -13.14 7.60 11.83 < 0.0000E+00 1 5 -17 12.16 21.52 10.99 < 0.0000E+00 1 5 -16 12.35 17.56 11.91 < 0.0000E+00 -1 -5 15 62.05 59.19 2.55 o 0.3953E-01 1 5 -14 73.30 72.90 1.98 o 0.3352E-01 1 5 -13 9.47 5.01 13.40 < 0.0000E+00 1 5 -12 133.91 140.55 1.66 o 0.7661E-02 1 5 -11 105.39 104.51 1.74 o 0.1633E-01 1 5 -10 61.30 63.62 2.10 o 0.3793E-01 -1 -5 9 62.93 65.97 1.39 o 0.3687E-01 1 5 -8 12.25 13.85 5.58 < 0.0000E+00 -1 -5 7 31.79 28.51 2.12 o 0.1750E-01 1 5 -6 157.91 167.86 0.77 o 0.4782E-02 -1 -5 5 19.04 15.04 3.43 o 0.5833E-02 -1 -5 4 204.08 199.29 0.83 o 0.3120E-02 1 5 1 78.40 77.66 1.53 o 0.3047E-01 1 5 2 178.52 177.89 0.87 o 0.4181E-02 1 5 3 87.06 79.87 1.23 o 0.2685E-01 -1 -5 -4 36.08 35.74 1.88 o 0.2680E-01 -1 -5 -5 39.95 40.19 2.12 o 0.3256E-01 -1 -5 -6 10.08 4.27 7.07 < 0.0000E+00 -1 -5 -7 -10.55 6.60 7.01 < 0.0000E+00 1 5 8 122.71 118.25 1.23 o 0.1192E-01 1 5 9 15.68 19.91 5.38 < 0.0000E+00 1 5 10 64.83 64.45 1.79 o 0.3826E-01 1 5 11 40.38 38.29 3.36 o 0.2894E-01 1 5 12 207.44 196.06 1.71 o 0.3232E-02 1 5 13 40.65 43.85 3.34 o 0.3476E-01 1 5 14 58.97 61.66 2.47 o 0.3890E-01 1 5 15 14.59 11.01 11.39 < 0.0000E+00 1 5 16 78.00 72.29 2.85 o 0.3199E-01 -1 -5 -17 13.68 18.49 12.33 < 0.0000E+00 -1 -5 -18 86.90 78.85 2.80 o 0.2667E-01 -1 -5 -19 14.61 23.71 13.05 < 0.0000E+00 -1 -5 -20 46.82 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1.41 o 0.2761E-01 1 6 1 42.74 42.35 3.23 o 0.3440E-01 1 6 2 106.46 105.14 1.15 o 0.1633E-01 1 6 3 80.14 78.26 1.35 o 0.2933E-01 -1 -6 -4 -4.13 7.39 21.74 < 0.0000E+00 -1 -6 -5 77.13 75.53 1.53 o 0.3164E-01 -1 -6 -6 40.12 36.59 2.28 o 0.2673E-01 -1 -6 -7 11.42 6.55 6.70 < 0.0000E+00 1 6 8 71.23 70.60 1.63 o 0.3498E-01 1 6 9 21.30 18.80 4.56 o 0.8569E-02 1 6 10 5.94 11.15 19.88 < 0.0000E+00 1 6 11 114.96 112.11 1.62 o 0.1375E-01 1 6 12 31.25 26.68 4.52 o 0.1582E-01 1 6 13 -6.74 5.12 19.38 < 0.0000E+00 1 6 14 26.98 27.99 4.36 o 0.1715E-01 -1 -6 -15 41.36 40.63 4.49 o 0.3174E-01 -1 -6 -16 18.02 13.37 9.79 < 0.0000E+00 -1 -6 -17 55.46 53.65 3.83 o 0.4000E-01 -1 -6 -18 10.52 11.00 17.38 < 0.0000E+00 -1 -6 -19 23.47 6.86 9.45 < 0.0000E+00 -1 -6 -20 -7.12 11.24 27.92 < 0.0000E+00 -1 -6 -21 28.33 27.19 7.08 o 0.1541E-01 1 6 22 -24.65 6.91 10.07 < 0.0000E+00 -1 -6 -23 47.40 47.09 6.40 o 0.3730E-01 1 6 24 -14.28 12.00 29.58 < 0.0000E+00 -1 -7 23 33.40 22.53 12.68 < 0.0000E+00 -1 -7 22 26.61 23.63 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17.55 < 0.0000E+00 -12 2 3 30.13 26.84 11.49 < 0.0000E+00 -12 2 2 33.48 29.12 9.47 < 0.0000E+00 -12 2 1 23.25 9.49 16.40 < 0.0000E+00 -12 2 0 31.26 17.26 13.76 < 0.0000E+00 -12 2 -1 30.72 24.29 14.43 < 0.0000E+00 -12 2 -2 9.09 25.36 47.09 < 0.0000E+00 -12 2 -3 -14.06 16.77 30.71 < 0.0000E+00 -12 2 -4 18.01 5.41 24.63 < 0.0000E+00 -12 2 -5 9.68 7.70 45.25 < 0.0000E+00 -12 2 -6 -12.58 1.04 30.63 < 0.0000E+00 12 -2 7 -3.20 17.53 70.31 < 0.0000E+00 12 -2 8 -12.81 0.50 24.03 < 0.0000E+00 12 -2 9 29.89 24.88 10.63 < 0.0000E+00 12 -2 10 10.95 19.75 30.14 < 0.0000E+00 12 -2 11 -20.86 22.04 17.89 < 0.0000E+00 12 -2 13 21.97 10.99 17.93 < 0.0000E+00 -12 1 11 15.73 18.63 24.84 < 0.0000E+00 -12 1 10 23.41 19.89 15.13 < 0.0000E+00 -12 1 9 28.10 12.00 11.30 < 0.0000E+00 -12 1 8 10.83 10.00 37.10 < 0.0000E+00 -12 1 7 22.06 3.32 14.93 < 0.0000E+00 -12 1 6 23.62 20.53 17.11 < 0.0000E+00 -12 1 5 9.53 7.88 31.28 < 0.0000E+00 -12 1 4 9.80 22.32 41.21 < 0.0000E+00 -12 1 -2 26.42 27.91 11.81 < 0.0000E+00 -12 1 -3 27.97 15.94 11.30 < 0.0000E+00 -12 1 -4 20.67 9.83 18.22 < 0.0000E+00 -12 1 -5 19.87 0.43 22.63 < 0.0000E+00 -12 1 -6 -15.18 21.50 27.19 < 0.0000E+00 -12 1 -7 -5.70 1.09 58.99 < 0.0000E+00 -12 1 -8 -10.15 12.98 43.29 < 0.0000E+00 -12 -1 14 5.11 9.69 68.63 < 0.0000E+00 -12 -1 13 -15.25 10.14 28.97 < 0.0000E+00 12 1 -12 13.16 18.06 21.83 < 0.0000E+00 12 1 -11 24.73 8.74 10.34 < 0.0000E+00 12 1 -10 -14.14 9.01 17.45 < 0.0000E+00 12 1 -9 -8.10 6.93 31.81 < 0.0000E+00 12 1 -8 16.26 10.87 15.05 < 0.0000E+00 12 1 -7 19.66 8.52 14.23 < 0.0000E+00 12 1 -6 26.00 29.06 10.33 < 0.0000E+00 12 1 -5 -6.43 2.29 34.07 < 0.0000E+00 12 1 -4 2.56 6.13 101.90 < 0.0000E+00 12 1 -3 22.75 8.61 10.00 < 0.0000E+00 12 1 -2 15.80 16.79 18.04 < 0.0000E+00 12 1 -1 32.93 2.79 8.65 < 0.0000E+00 12 1 0 33.19 29.98 7.31 o 0.1904E-01 -12 -1 -1 7.57 3.68 49.91 < 0.0000E+00 -12 -1 -2 23.49 8.61 14.00 < 0.0000E+00 -12 -1 -3 3.43 10.72 106.91 < 0.0000E+00 -12 -1 -4 32.88 14.02 14.19 < 0.0000E+00 -12 -1 -5 15.88 5.66 23.05 < 0.0000E+00 -12 -1 -6 -13.82 16.01 26.82 < 0.0000E+00 -12 -1 -7 -15.64 2.26 27.23 < 0.0000E+00 -12 -1 -8 13.75 12.33 27.45 < 0.0000E+00 -12 -1 -9 29.05 17.14 13.90 < 0.0000E+00 -12 -2 13 10.27 16.66 24.14 < 0.0000E+00 -12 -2 12 17.48 9.92 14.31 < 0.0000E+00 -12 -2 11 29.82 20.45 8.84 < 0.0000E+00 -12 -2 10 19.96 6.97 10.84 < 0.0000E+00 12 2 -9 -18.73 10.17 15.45 < 0.0000E+00 12 2 -8 21.96 1.32 10.93 < 0.0000E+00 12 2 -7 11.78 1.63 21.01 < 0.0000E+00 12 2 -6 21.57 22.90 13.85 < 0.0000E+00 12 2 -5 28.45 22.48 8.58 < 0.0000E+00 12 2 -4 14.16 12.42 17.85 < 0.0000E+00 12 2 -3 27.06 19.53 8.67 < 0.0000E+00 12 2 -2 22.26 17.75 17.69 < 0.0000E+00 12 2 -1 -18.66 2.56 13.01 < 0.0000E+00 12 2 0 -6.99 10.65 31.37 < 0.0000E+00 12 2 1 18.37 6.11 13.50 < 0.0000E+00 12 2 2 25.05 6.12 11.55 < 0.0000E+00 12 2 3 37.05 24.44 8.00 o 0.1154E-01 12 2 4 20.94 15.96 11.69 < 0.0000E+00 -12 -2 -5 39.51 6.03 11.88 < 0.0000E+00 -12 -2 -6 15.32 8.76 23.56 < 0.0000E+00 -12 -2 -7 20.72 5.86 21.91 < 0.0000E+00 -12 -2 -8 16.95 19.26 20.01 < 0.0000E+00 -12 -5 8 -17.65 5.89 24.52 < 0.0000E+00 -12 -5 7 -13.96 7.98 30.61 < 0.0000E+00 -12 -5 6 -6.43 1.27 65.82 < 0.0000E+00 -12 -5 5 28.73 10.50 13.99 < 0.0000E+00 -12 -5 3 21.58 5.82 18.20 < 0.0000E+00