#------------------------------------------------------------------------------ #$Date: 2016-02-06 04:00:27 +0200 (Sat, 06 Feb 2016) $ #$Revision: 176233 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/10/2311081.cif $ #------------------------------------------------------------------------------ # # 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_2311081 loop_ _publ_author_name 'van Genderen, E.' 'Clabbers, M. T. B.' 'Das, P. P.' 'Stewart, A.' 'Nederlof, I.' 'Barentsen, K. C.' 'Portillo, Q.' 'Pannu, N. S.' 'Nicolopoulos, S.' 'Gruene, T.' 'Abrahams, J. P.' _publ_section_title ; Ab initio structure determination of nanocrystals of organic pharmaceutical compounds by electron diffraction at room temperature using a Timepix quantum area direct electron detector ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section A' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053273315022500 _journal_volume 72 _journal_year 2016 _chemical_formula_sum 'C2.5 H2 N0.33 O0.17' _chemical_formula_weight 39.38 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/8 _cell_angle_alpha 90 _cell_angle_beta 93.08(6) _cell_angle_gamma 90 _cell_formula_units_Z 24 _cell_length_a 7.578(12) _cell_length_b 11.176(2) _cell_length_c 13.991(13) _cell_measurement_temperature 293(2) _cell_volume 1183(2) _computing_structure_refinement 'SHELXL-2014/8 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.451 _diffrn_measured_fraction_theta_max 0.447 _diffrn_measurement_device_type ; Philips EM30 LaB6 Electron Microscope with Timepix Detector ; _diffrn_radiation_type electron _diffrn_radiation_wavelength 0.02508 _diffrn_reflns_av_R_equivalents 0.0837 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 2202 _diffrn_reflns_theta_full 0.862 _diffrn_reflns_theta_max 0.894 _diffrn_reflns_theta_min 0.082 _exptl_absorpt_coefficient_mu 0.085 _exptl_absorpt_correction_type empirical _exptl_crystal_density_diffrn 1.326 _exptl_crystal_description nanocrystal _exptl_crystal_F_000 496 _refine_diff_density_max 0.722 _refine_diff_density_min -0.554 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.113 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 163 _refine_ls_number_reflns 1071 _refine_ls_number_restraints 144 _refine_ls_restrained_S_all 1.983 _refine_ls_R_factor_all 0.2803 _refine_ls_R_factor_gt 0.2545 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5435 _refine_ls_wR_factor_ref 0.5564 _reflns_number_gt 754 _reflns_number_total 1071 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file td5026sup1.cif _cod_data_source_block carbamazepine_single _cod_original_formula_sum 'C2.50 H2 N0.33 O0.17' _cod_database_code 2311081 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_hkl_file ; 0 1 1 855.55 89.06 0 -1 -1 897.15 93.32 0 1 2 1613.62 165.52 0 -1 -2 1357.21 139.67 0 1 3 1182.12 122.84 0 2 0 4693.73 478.37 0 -2 0 5876.47 598.82 0 2 1 3703.45 377.79 0 -2 -1 2941.03 300.59 0 2 2 5994.44 610.93 0 -2 -2 5320.79 542.33 0 2 3 8695.19 884.73 0 -2 -3 6910.21 703.44 0 2 4 627.07 67.46 0 -2 -4 906.77 95.27 0 2 5 123.55 22.42 0 -2 -5 99.24 21.82 0 2 6 139.95 26.42 0 -2 -6 137.99 29.72 0 3 1 9390.55 955.82 0 -3 -1 8474.78 863.00 0 3 2 9660.63 983.13 0 -3 -2 8096.06 824.51 0 3 3 2749.18 281.81 0 -3 -3 2508.91 257.37 0 3 4 401.39 46.91 0 -3 -4 518.11 57.99 0 3 5 1357.52 140.75 0 -3 -5 1426.74 147.99 0 3 6 817.37 86.95 0 -3 -6 866.72 92.26 0 3 7 554.44 61.50 0 -3 -7 549.16 61.28 0 3 8 198.61 29.76 0 -3 -8 140.16 27.27 0 3 9 116.91 25.69 0 -3 -9 146.40 29.40 0 4 0 8207.81 835.99 0 -4 0 8521.35 867.96 0 4 2 1031.88 108.50 0 -4 -2 1126.25 118.12 0 4 3 176.76 29.67 0 -4 -3 139.11 27.21 0 4 4 1093.03 115.30 0 -4 -4 1547.81 161.02 0 4 5 1279.91 133.61 0 -4 -5 1305.98 136.56 0 4 6 1239.56 129.76 0 -4 -6 1789.95 185.36 0 4 7 147.52 26.84 0 -4 -7 147.02 27.84 0 4 8 242.30 34.24 0 -4 -8 195.54 31.04 0 4 9 -3.14 21.36 0 -4 -9 16.03 22.33 0 4 10 30.91 23.01 0 -4 -10 21.04 23.32 0 5 1 3557.55 364.44 0 -5 -1 3613.42 370.03 0 5 2 459.43 53.67 0 -5 -2 397.04 48.74 0 5 3 1948.27 201.16 0 -5 -3 1972.79 203.86 0 5 4 1897.98 196.13 0 -5 -4 1753.63 181.82 0 5 5 2875.53 295.44 0 -5 -5 2608.87 268.71 0 5 6 118.43 26.74 0 -5 -6 147.86 29.72 0 5 7 445.47 52.93 0 -5 -7 411.63 50.57 0 5 9 196.50 32.60 0 -5 -9 204.51 33.62 0 5 10 93.78 26.73 0 -5 -10 40.14 25.26 0 5 11 23.81 23.93 0 -5 -11 5.02 24.60 0 5 12 2.21 23.17 0 -5 -12 61.50 23.96 0 6 0 3706.55 379.97 0 -6 0 3607.21 369.72 0 6 1 2819.34 289.88 0 -6 -1 3110.52 319.75 0 6 2 1131.84 119.95 0 -6 -2 1399.11 146.78 0 6 3 1441.34 150.44 0 -6 -3 1235.52 130.32 0 6 5 554.44 62.80 0 -6 -5 437.09 53.74 0 6 7 241.67 37.19 0 -6 -7 332.16 44.24 0 6 8 49.89 26.44 0 -6 -8 59.73 26.30 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-7.87 16.44 -4 -9 11 19.90 21.23 4 9 -10 69.07 19.70 -4 -9 10 59.79 21.41 4 9 -9 111.17 23.13 -4 -9 9 105.05 22.88 4 9 -8 100.86 21.88 -4 -9 8 76.37 22.34 4 9 -6 59.57 21.84 -4 -9 6 105.42 25.03 4 9 -5 314.47 41.82 -4 -9 5 351.41 45.20 4 9 -4 164.80 28.47 -4 -9 4 242.92 36.79 4 9 -3 34.58 21.08 -4 -9 3 37.50 23.03 4 9 -2 -6.43 23.00 -4 -9 2 54.57 27.01 4 9 -1 126.44 27.81 -4 -9 1 36.69 27.04 4 9 0 6.66 23.74 -4 -9 0 -42.50 26.67 4 9 1 43.27 24.76 -4 -9 -1 37.07 26.33 4 9 2 108.56 28.54 -4 -9 -2 159.84 33.06 4 9 3 19.15 24.97 -4 -9 -3 41.35 27.78 4 9 4 59.29 26.35 -4 -9 -4 70.00 28.60 4 9 5 26.87 25.67 -4 -9 -5 48.33 28.15 4 9 6 -1.64 23.78 -4 -9 -6 2.70 26.10 4 9 7 40.42 24.93 -4 -9 -7 6.14 25.27 4 9 8 35.64 24.13 -4 -9 -8 6.17 25.76 4 9 9 -4.46 22.84 -4 -9 -9 -7.26 25.24 4 9 10 -1.16 22.34 -4 -9 -10 14.74 26.91 4 10 -8 -5.68 15.72 -4 -10 8 52.15 22.28 4 10 -7 100.61 23.92 -4 -10 7 143.61 27.04 4 10 -6 81.18 23.01 -4 -10 6 41.16 21.99 4 10 -5 272.49 37.22 -4 -10 5 242.20 35.51 4 10 -4 11.86 21.27 -4 -10 4 23.87 22.67 4 10 -3 139.51 28.55 -4 -10 3 131.22 31.17 4 10 -2 1.35 22.93 -4 -10 2 28.71 26.41 4 10 -1 82.02 25.19 -4 -10 1 5.77 25.72 4 10 0 50.10 24.42 -4 -10 0 17.91 25.51 4 10 1 38.65 24.78 -4 -10 -1 106.91 30.01 4 10 2 65.35 25.64 -4 -10 -2 80.84 27.99 4 10 3 40.73 24.92 -4 -10 -3 65.25 27.24 4 10 4 63.02 26.10 -4 -10 -4 70.37 28.74 4 10 5 5.35 24.28 -4 -10 -5 8.18 25.96 4 10 6 146.03 30.71 -4 -10 -6 94.28 29.45 4 10 7 22.65 23.78 -4 -10 -7 31.51 25.68 4 10 8 -7.07 22.10 -4 -10 -8 6.67 24.94 4 10 9 28.05 25.02 -4 -10 -9 -23.83 26.43 4 11 -7 43.86 20.35 -4 -11 7 45.85 22.18 4 11 -6 4.37 18.93 -4 -11 6 5.10 20.22 4 11 -5 102.85 24.25 -4 -11 5 95.95 24.60 4 11 -4 86.08 23.41 -4 -11 4 60.78 24.05 4 11 -3 33.37 23.83 -4 -11 3 46.97 26.61 4 11 -2 84.81 25.95 -4 -11 2 81.67 28.35 4 11 -1 78.57 25.41 -4 -11 1 30.16 26.08 4 11 0 7.50 22.83 -4 -11 0 45.45 26.64 4 11 1 10.71 23.22 -4 -11 -1 -5.79 24.42 4 11 2 18.21 24.36 -4 -11 -2 3.47 25.39 4 11 3 43.90 24.61 -4 -11 -3 38.52 26.89 4 11 4 37.93 24.25 -4 -11 -4 -2.39 26.17 4 11 5 -11.54 23.71 -4 -11 -5 10.90 25.35 4 11 6 51.07 25.61 -4 -11 -6 3.27 25.32 4 11 7 9.33 25.35 -4 -11 -7 -20.07 27.11 4 12 -4 3.43 22.68 -4 -12 4 27.83 25.74 4 12 -3 65.47 25.01 -4 -12 3 27.73 26.73 4 12 -2 21.88 23.29 -4 -12 2 32.07 26.92 4 12 -1 3.57 23.52 -4 -12 1 64.54 26.66 4 12 0 29.58 23.83 -4 -12 0 22.43 26.20 4 12 1 33.25 23.87 -4 -12 -1 38.68 26.66 4 12 2 24.09 24.18 -4 -12 -2 18.85 24.81 4 12 3 2.63 24.49 -4 -12 -3 37.34 25.48 4 12 4 46.78 27.50 -4 -12 -4 16.29 27.72 5 3 -14 15.05 7.67 -5 -3 14 16.88 10.50 5 3 -13 91.14 12.95 -5 -3 13 49.54 12.98 5 3 -12 16.35 9.09 -5 -3 12 11.08 12.63 5 3 -11 4.55 11.65 5 4 -14 30.65 9.57 -5 -4 14 26.97 13.07 5 4 -13 32.72 10.19 -5 -4 13 17.37 13.32 5 4 -12 61.90 11.91 -5 -4 12 59.79 16.89 5 4 -11 20.37 10.88 -5 -4 11 18.18 16.34 5 4 -10 25.16 12.19 -5 -4 10 19.56 17.97 5 4 -9 27.09 13.58 -5 -4 9 9.35 19.23 5 4 -8 31.04 17.78 5 5 -13 34.86 10.91 -5 -5 13 32.78 15.97 5 5 -12 21.59 11.09 -5 -5 12 25.61 16.03 5 5 -11 11.97 11.85 -5 -5 11 -14.35 16.88 5 5 -10 10.93 12.89 -5 -5 10 17.72 18.94 5 5 -9 70.10 16.59 -5 -5 9 111.01 23.20 5 5 -7 21.48 17.65 -5 -5 7 27.47 22.26 5 6 -13 33.87 12.45 -5 -6 13 10.18 18.97 5 6 -12 10.71 11.90 -5 -6 12 -11.22 16.65 5 6 -11 91.89 17.00 -5 -6 11 55.35 19.34 5 6 -10 49.20 15.20 -5 -6 10 65.35 19.47 5 6 -8 65.28 18.64 -5 -6 8 19.12 20.75 5 6 -7 346.14 42.22 -5 -6 7 346.76 43.96 5 6 -6 317.26 40.70 -5 -6 6 263.71 37.22 5 6 -5 126.78 25.04 -5 -6 5 89.78 25.43 5 6 -3 28.65 22.86 -5 -6 3 65.04 27.07 5 6 -2 54.73 26.14 -5 -6 2 2.17 26.74 5 7 -12 76.18 16.27 -5 -7 12 28.98 21.12 5 7 -11 -3.30 13.93 -5 -7 11 35.58 18.95 5 7 -9 57.34 17.67 -5 -7 9 57.46 20.15 5 7 -8 56.93 18.69 -5 -7 8 46.75 20.96 5 7 -7 148.17 26.10 -5 -7 7 139.08 26.57 5 7 -4 13.85 21.50 -5 -7 4 -11.48 22.65 5 7 -3 55.47 22.71 -5 -7 3 26.63 23.06 5 7 -2 6.52 20.82 -5 -7 2 46.56 24.41 5 7 -1 215.53 35.02 -5 -7 1 198.21 36.48 5 7 0 52.84 26.21 -5 -7 0 46.25 30.87 5 8 -10 0.23 15.66 -5 -8 10 4.12 19.49 5 8 -9 39.42 18.29 -5 -8 9 38.40 20.37 5 8 -8 21.63 18.82 -5 -8 8 2.29 18.99 5 8 -7 149.04 26.04 -5 -8 7 127.93 25.70 5 8 -5 57.77 22.05 -5 -8 5 29.71 22.03 5 8 -4 58.05 22.28 -5 -8 4 -2.87 22.01 5 8 -3 23.63 20.58 -5 -8 3 48.61 24.06 5 8 -2 182.44 31.70 -5 -8 2 178.06 31.97 5 8 -1 19.48 24.04 -5 -8 1 29.89 27.27 5 8 0 46.13 24.92 -5 -8 0 24.77 27.65 5 8 1 301.12 42.25 -5 -8 -1 259.39 40.79 5 8 2 137.00 29.71 -5 -8 -2 165.55 34.18 5 8 3 9.42 24.63 -5 -8 -3 8.87 28.31 5 8 4 56.65 27.00 -5 -8 -4 13.82 29.77 5 9 -9 6.81 17.84 -5 -9 9 -16.79 20.45 5 9 -8 83.79 21.17 -5 -9 8 28.55 20.99 5 9 -6 121.16 24.95 -5 -9 6 37.90 21.39 5 9 -5 175.64 29.63 -5 -9 5 135.82 27.18 5 9 -4 15.73 19.67 -5 -9 4 65.69 23.39 5 9 -3 165.33 28.30 -5 -9 3 196.75 32.19 5 9 -2 21.52 22.76 -5 -9 2 17.74 25.92 5 9 -1 68.98 25.10 -5 -9 1 62.55 27.54 5 9 0 84.06 26.06 -5 -9 0 71.43 27.93 5 9 1 -18.93 22.49 -5 -9 -1 10.22 26.01 5 9 2 19.33 24.00 -5 -9 -2 38.43 26.26 5 9 3 22.39 24.16 -5 -9 -3 42.78 26.41 5 9 4 59.85 25.36 -5 -9 -4 41.85 26.92 5 9 5 24.88 23.68 -5 -9 -5 39.77 26.46 5 9 6 31.54 24.68 -5 -9 -6 -13.75 26.15 5 9 7 5.21 25.43 -5 -9 -7 -4.87 26.85 5 10 -7 44.52 20.59 -5 -10 7 11.45 21.59 5 10 -6 60.44 21.87 -5 -10 6 64.97 22.69 5 10 -5 20.35 19.86 -5 -10 5 41.94 21.99 5 10 -4 11.41 20.06 -5 -10 4 23.70 21.39 5 10 -3 41.13 21.25 -5 -10 3 35.76 22.73 5 10 -2 74.97 24.43 -5 -10 2 28.77 26.51 5 10 -1 36.26 23.27 -5 -10 1 34.95 25.68 5 10 0 67.52 24.46 -5 -10 0 44.17 26.29 5 10 1 15.01 23.77 -5 -10 -1 21.12 25.17 5 10 2 17.15 23.51 -5 -10 -2 -3.49 24.66 5 10 3 5.04 22.82 -5 -10 -3 26.91 24.57 5 10 4 -6.39 22.70 -5 -10 -4 -19.91 24.78 5 10 5 24.65 24.28 -5 -10 -5 -20.66 24.79 5 10 6 35.89 24.45 -5 -10 -6 44.02 25.72 5 10 7 30.91 25.13 -5 -10 -7 47.00 27.15 5 11 -5 65.72 22.53 -5 -11 5 40.64 24.51 5 11 -4 73.88 22.70 -5 -11 4 74.26 24.71 5 11 -3 54.23 24.02 -5 -11 3 45.76 26.18 5 11 -2 89.78 25.84 -5 -11 2 41.47 26.18 5 11 -1 17.42 22.32 -5 -11 1 16.88 25.80 5 11 0 -9.06 22.39 -5 -11 0 32.91 26.10 5 11 1 8.26 22.87 -5 -11 -1 2.17 24.61 5 11 2 39.36 23.98 -5 -11 -2 41.16 25.46 5 11 3 41.26 24.22 -5 -11 -3 -11.87 24.61 5 11 4 28.14 25.85 -5 -11 -4 59.94 27.54 6 4 -12 0.14 12.38 6 5 -12 6.50 11.52 -6 -5 12 17.68 17.93 6 5 -11 12.83 12.15 -6 -5 11 13.86 17.37 6 5 -10 45.63 14.85 -6 -5 10 -12.33 17.56 6 5 -9 -0.15 16.18 -6 -5 9 46.41 16.43 6 6 -11 -3.80 13.31 -6 -6 11 6.58 19.62 6 6 -9 20.49 16.02 -6 -6 9 27.83 15.65 6 6 -8 28.05 16.83 -6 -6 8 17.17 19.40 6 6 -7 6.22 17.96 -6 -6 7 -4.99 20.58 6 6 -6 47.34 21.84 -6 -6 6 0.89 20.13 6 7 -9 18.10 16.30 -6 -7 9 34.18 21.60 6 7 -8 54.45 19.18 -6 -7 8 48.58 21.46 6 7 -7 15.27 18.69 -6 -7 7 39.74 20.83 6 7 -4 26.02 20.45 -6 -7 4 23.23 23.14 6 7 -3 52.37 23.70 -6 -7 3 -32.72 23.41 6 8 -9 61.74 19.25 -6 -8 9 -3.24 22.51 6 8 -8 17.49 18.85 -6 -8 8 12.73 20.51 6 8 -7 70.16 20.30 -6 -8 7 39.92 22.36 6 8 -5 8.57 20.34 -6 -8 5 51.56 22.18 6 8 -4 45.17 20.91 -6 -8 4 58.24 22.58 6 8 -3 37.41 20.94 -6 -8 3 42.25 23.27 6 8 -2 73.51 21.98 -6 -8 2 45.01 23.92 6 8 -1 11.72 22.58 -6 -8 1 8.27 26.27 6 8 0 23.34 24.88 -6 -8 0 3.57 27.73 6 9 -6 22.25 19.95 -6 -9 6 -0.32 21.18 6 9 -5 4.54 19.60 -6 -9 5 26.52 21.39 6 9 -4 35.30 20.37 -6 -9 4 76.34 23.20 6 9 -3 18.94 20.15 -6 -9 3 12.23 21.80 6 9 -2 70.78 24.24 -6 -9 2 86.52 25.31 6 9 -1 203.80 33.46 -6 -9 1 169.18 33.71 6 9 0 32.94 24.29 -6 -9 0 41.82 26.22 6 9 1 -6.48 22.72 -6 -9 -1 15.03 25.00 6 9 2 4.08 23.16 -6 -9 -2 3.29 25.03 6 9 3 31.32 25.24 -6 -9 -3 -5.41 26.04 6 10 -5 22.63 21.78 -6 -10 5 -1.54 25.03 6 10 -4 17.92 20.18 -6 -10 4 -11.71 22.50 6 10 -3 9.39 19.56 -6 -10 3 29.62 22.11 6 10 -2 73.45 24.52 -6 -10 2 33.68 25.35 6 10 -1 5.87 22.41 -6 -10 1 23.66 25.66 6 10 0 14.27 21.98 -6 -10 0 19.76 25.70 6 10 1 35.61 23.57 -6 -10 -1 72.92 26.16 6 10 2 22.60 24.29 -6 -10 -2 51.87 25.56 6 10 3 78.94 25.84 -6 -10 -3 58.89 27.38 6 10 4 45.60 26.70 -6 -10 -4 21.09 27.13 7 7 -8 -4.41 19.33 -7 -7 8 5.65 23.70 7 7 -7 8.88 20.33 -7 -7 7 -20.03 20.05 7 8 -5 -8.29 20.13 -7 -8 5 -2.84 21.74 7 8 -4 51.35 21.88 -7 -8 4 -14.10 21.29 7 9 -2 10.55 22.36 -7 -9 2 -24.72 23.28 7 9 -1 -4.48 23.80 -7 -9 1 2.83 26.88 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 27983 _shelx_res_file ; carbamazepine_single.res created by SHELXL-2014/8 TITL cbz_a005_basel_a.res in P2(1)/n REM Old TITL cbz_a005_absel in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.352, Rweak 0.296, Alpha 0.281, Orientation as input REM Formula found by SHELXT: C14 N3 O CELL 0.02508 7.5780 11.1760 13.9910 90.000 93.077 90.000 ZERR 24.000 0.0120 0.0023 0.0130 0.000 0.060 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 0.86500 = 51.65125 0.21560 0.00330 0.00160 11.500 0.68000 12.01000 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 0.04081 = 57.79977 0.00304 0.00000 0.00000 0.624 0.35000 1.00800 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 1.16630 = 0.58260 -11.52901 0.00610 0.00330 19.600 0.68000 14.01000 SFAC O 3.04850 13.27711 2.28680 5.70111 1.54630 0.32390 0.86700 = 32.90894 0.25080 0.01060 0.00600 32.500 0.68000 16.00000 UNIT 60 48 8 4 L.S. 100 BOND $H LIST 6 FMAP 2 EQIV $1 -x, -y+2, -z+1 HTAB N2 O1_$1 ACTA RIGU PLAN 20 WGHT 0.200000 FVAR 1.58832 C1 1 0.343128 0.687905 0.504365 11.00000 0.09134 0.03094 = 0.06011 0.00116 0.01592 0.00764 O1 4 -0.004744 0.877269 0.410493 11.00000 0.10620 0.05608 = 0.06620 -0.01629 0.01543 0.02393 N1 3 0.212117 0.734274 0.439282 11.00000 0.09547 0.03417 = 0.05549 -0.01104 0.01699 0.01853 C2 1 0.302765 0.637089 0.588402 11.00000 0.09546 0.05091 = 0.06094 0.01109 0.01313 -0.00036 AFIX 43 H2 2 0.186216 0.625883 0.604113 11.00000 -1.20000 AFIX 0 N2 3 0.181690 0.899641 0.540375 11.00000 0.10877 0.03381 = 0.06871 -0.01528 0.01542 0.02274 AFIX 93 H2A 2 0.130703 0.963769 0.558740 11.00000 -1.20000 H2B 2 0.271575 0.871583 0.573198 11.00000 -1.20000 AFIX 0 C3 1 0.451101 0.600629 0.653344 11.00000 0.10130 0.03565 = 0.06443 -0.00712 0.00794 0.00245 AFIX 43 H3 2 0.430514 0.568342 0.712989 11.00000 -1.20000 AFIX 0 C4 1 0.615772 0.614129 0.626210 11.00000 0.10030 0.03572 = 0.07355 -0.00494 0.01007 0.00347 AFIX 43 H4 2 0.708098 0.589695 0.668188 11.00000 -1.20000 AFIX 0 C5 1 0.657112 0.662144 0.539652 11.00000 0.09529 0.03996 = 0.06980 -0.00647 0.01448 0.01232 AFIX 43 H5 2 0.775087 0.671401 0.525982 11.00000 -1.20000 AFIX 0 C7 1 0.560808 0.750157 0.373510 11.00000 0.10163 0.04991 = 0.06050 -0.00227 0.01690 -0.00200 AFIX 43 H7 2 0.655195 0.802977 0.370585 11.00000 -1.20000 AFIX 0 C6 1 0.527247 0.696633 0.473101 11.00000 0.09086 0.02742 = 0.06612 -0.00109 0.01836 0.00805 C8 1 0.474576 0.729779 0.297101 11.00000 0.09090 0.04382 = 0.05206 -0.00082 0.02496 0.00177 AFIX 43 H8 2 0.527312 0.753532 0.241670 11.00000 -1.20000 AFIX 0 C9 1 0.302494 0.673797 0.283215 11.00000 0.09225 0.03471 = 0.05607 -0.01081 0.02259 0.00941 C10 1 0.256755 0.610249 0.193905 11.00000 0.10069 0.04727 = 0.05520 -0.01257 0.02064 0.00934 AFIX 43 H10 2 0.338947 0.609012 0.146885 11.00000 -1.20000 AFIX 0 C11 1 0.100041 0.552835 0.176107 11.00000 0.10309 0.05119 = 0.06225 -0.02124 0.02016 0.01018 AFIX 43 H11 2 0.074919 0.513643 0.118336 11.00000 -1.20000 AFIX 0 C12 1 -0.015733 0.554677 0.244006 11.00000 0.10455 0.04159 = 0.06368 -0.01994 0.01944 0.00708 AFIX 43 H12 2 -0.119622 0.511991 0.231056 11.00000 -1.20000 AFIX 0 C13 1 -0.000748 0.613566 0.333734 11.00000 0.09567 0.04668 = 0.05967 -0.02032 0.02572 0.00218 AFIX 43 H13 2 -0.090149 0.614579 0.376740 11.00000 -1.20000 AFIX 0 C14 1 0.173561 0.673811 0.352008 11.00000 0.09181 0.02155 = 0.05039 -0.00243 0.02041 0.01505 C15 1 0.119633 0.842100 0.458715 11.00000 0.08743 0.02202 = 0.05291 -0.00527 0.02901 0.01034 HKLF 4 REM cbz_a005_basel_a.res in P2(1)/n REM R1 = 0.2545 for 754 Fo > 4sig(Fo) and 0.2803 for all 1071 data REM 163 parameters refined using 144 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.722, deepest hole -0.554, 1-sigma level 0.181 Q1 1 0.5588 0.5616 0.4407 11.00000 0.05 0.72 Q2 1 0.4169 0.5554 0.3545 11.00000 0.05 0.66 Q3 1 0.1752 1.0073 0.5778 11.00000 0.05 0.50 Q4 1 0.2474 0.5032 0.5002 11.00000 0.05 0.49 Q5 1 0.4330 0.7741 0.6591 11.00000 0.05 0.48 Q6 1 0.4939 0.7655 0.6777 11.00000 0.05 0.47 Q7 1 0.0935 0.4385 0.2574 11.00000 0.05 0.46 Q8 1 0.0196 0.4192 0.2458 11.00000 0.05 0.44 Q9 1 0.0247 0.7218 0.2157 11.00000 0.05 0.44 Q10 1 0.5695 0.8070 0.5663 11.00000 0.05 0.42 Q11 1 0.4392 0.8829 0.2940 11.00000 0.05 0.41 Q12 1 0.2951 0.5391 0.4572 11.00000 0.05 0.40 Q13 1 0.8081 0.5243 0.6986 11.00000 0.05 0.39 Q14 1 0.1236 0.9522 0.3580 11.00000 0.05 0.37 Q15 1 0.0381 0.5440 0.6535 11.00000 0.05 0.37 Q16 1 0.1801 0.6401 0.6274 11.00000 0.05 0.36 Q17 1 0.5947 0.7695 0.6269 11.00000 0.05 0.36 Q18 1 -0.0928 0.4382 0.1590 11.00000 0.05 0.35 Q19 1 0.0156 0.9963 0.6263 11.00000 0.05 0.35 Q20 1 0.0554 0.5841 0.6176 11.00000 0.05 0.34 ; _shelx_res_checksum 65797 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy C C1 0.343(4) 0.6879(11) 0.5044(14) 0.060(4) Uani d 1 O O1 -0.005(3) 0.8773(10) 0.4105(11) 0.076(5) Uani d 1 N N1 0.212(3) 0.7343(9) 0.4393(12) 0.061(4) Uani d 1 C C2 0.303(4) 0.6371(14) 0.5884(15) 0.069(5) Uani d 1 H H2 0.1862 0.6259 0.6041 0.083 Uiso calc 1 N N2 0.182(3) 0.8996(10) 0.5404(13) 0.070(5) Uani d 1 H H2A 0.1307 0.9638 0.5587 0.084 Uiso calc 1 H H2B 0.2716 0.8716 0.5732 0.084 Uiso calc 1 C C3 0.451(4) 0.6006(12) 0.6533(17) 0.067(5) Uani d 1 H H3 0.4305 0.5683 0.7130 0.080 Uiso calc 1 C C4 0.616(4) 0.6141(12) 0.6262(16) 0.070(5) Uani d 1 H H4 0.7081 0.5897 0.6682 0.084 Uiso calc 1 C C5 0.657(4) 0.6621(12) 0.5397(16) 0.068(4) Uani d 1 H H5 0.7751 0.6714 0.5260 0.082 Uiso calc 1 C C7 0.561(4) 0.7502(14) 0.3735(17) 0.070(5) Uani d 1 H H7 0.6552 0.8030 0.3706 0.084 Uiso calc 1 C C6 0.527(4) 0.6966(10) 0.4731(15) 0.061(4) Uani d 1 C C8 0.475(4) 0.7298(12) 0.2971(16) 0.062(4) Uani d 1 H H8 0.5273 0.7535 0.2417 0.074 Uiso calc 1 C C9 0.302(4) 0.6738(12) 0.2832(14) 0.060(4) Uani d 1 C C10 0.257(4) 0.6102(13) 0.1939(15) 0.067(5) Uani d 1 H H10 0.3389 0.6090 0.1469 0.081 Uiso calc 1 C C11 0.100(5) 0.5528(14) 0.1761(16) 0.072(5) Uani d 1 H H11 0.0749 0.5136 0.1183 0.086 Uiso calc 1 C C12 -0.016(4) 0.5547(13) 0.2440(15) 0.069(5) Uani d 1 H H12 -0.1196 0.5120 0.2311 0.083 Uiso calc 1 C C13 -0.001(4) 0.6136(12) 0.3337(15) 0.067(5) Uani d 1 H H13 -0.0901 0.6146 0.3767 0.080 Uiso calc 1 C C14 0.174(3) 0.6738(9) 0.3520(13) 0.054(4) Uani d 1 C C15 0.120(4) 0.8421(10) 0.4587(14) 0.053(4) Uani d 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.091(9) 0.031(5) 0.060(7) 0.008(5) 0.016(6) 0.001(4) O1 0.106(12) 0.056(6) 0.066(8) 0.024(6) 0.015(7) -0.016(5) N1 0.095(9) 0.034(4) 0.055(6) 0.019(5) 0.017(5) -0.011(4) C2 0.095(13) 0.051(7) 0.061(8) 0.000(6) 0.013(7) 0.011(6) N2 0.109(15) 0.034(5) 0.069(8) 0.023(6) 0.015(8) -0.015(5) C3 0.101(13) 0.036(6) 0.064(9) 0.002(6) 0.008(7) -0.007(5) C4 0.100(13) 0.036(6) 0.074(9) 0.003(6) 0.010(7) -0.005(5) C5 0.095(11) 0.040(6) 0.070(8) 0.012(6) 0.014(7) -0.006(5) C7 0.102(13) 0.050(7) 0.061(7) -0.002(7) 0.017(7) -0.002(5) C6 0.091(9) 0.027(5) 0.066(7) 0.008(5) 0.018(6) -0.001(4) C8 0.091(12) 0.044(6) 0.052(7) 0.002(5) 0.025(7) -0.001(5) C9 0.092(11) 0.035(5) 0.056(7) 0.009(5) 0.023(6) -0.011(5) C10 0.101(13) 0.047(7) 0.055(8) 0.009(6) 0.021(7) -0.013(5) C11 0.103(14) 0.051(7) 0.062(9) 0.010(6) 0.020(8) -0.021(6) C12 0.105(13) 0.042(6) 0.064(8) 0.007(6) 0.019(8) -0.020(5) C13 0.096(12) 0.047(6) 0.060(8) 0.002(6) 0.026(7) -0.020(6) C14 0.092(10) 0.022(4) 0.050(6) 0.015(4) 0.020(5) -0.002(4) C15 0.087(11) 0.022(4) 0.053(7) 0.010(5) 0.029(7) -0.005(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 N1 122(2) C2 C1 C6 123(2) N1 C1 C6 115.2(16) C1 N1 C14 119.2(13) C1 N1 C15 121.6(17) C14 N1 C15 119.2(19) C1 C2 C3 117(3) C1 C2 H2 121.5 C3 C2 H2 121.5 C15 N2 H2A 120.0 C15 N2 H2B 120.0 H2A N2 H2B 120.0 C4 C3 C2 119(2) C4 C3 H3 120.3 C2 C3 H3 120.3 C3 C4 C5 124(3) C3 C4 H4 118.1 C5 C4 H4 118.1 C6 C5 C4 121(3) C6 C5 H5 119.4 C4 C5 H5 119.4 C8 C7 C6 127(2) C8 C7 H7 116.6 C6 C7 H7 116.6 C5 C6 C1 115.6(18) C5 C6 C7 125(2) C1 C6 C7 119(2) C7 C8 C9 128.4(18) C7 C8 H8 115.8 C9 C8 H8 115.8 C14 C9 C8 124(2) C14 C9 C10 116(2) C8 C9 C10 119.6(18) C11 C10 C9 123(2) C11 C10 H10 118.3 C9 C10 H10 118.3 C12 C11 C10 118(2) C12 C11 H11 121.1 C10 C11 H11 121.1 C11 C12 C13 128(3) C11 C12 H12 116.0 C13 C12 H12 116.0 C12 C13 C14 112.9(18) C12 C13 H13 123.5 C14 C13 H13 123.5 C9 C14 N1 118(2) C9 C14 C13 121.5(18) N1 C14 C13 120.3(15) O1 C15 N2 122.7(14) O1 C15 N1 123.4(19) N2 C15 N1 114(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 C2 1.36(2) C1 N1 1.41(4) C1 C6 1.49(3) O1 C15 1.20(3) N1 C14 1.41(3) N1 C15 1.427(18) C2 C3 1.46(4) C2 H2 0.9300 N2 C15 1.37(3) N2 H2A 0.8600 N2 H2B 0.8600 C3 C4 1.33(3) C3 H3 0.9300 C4 C5 1.38(3) C4 H4 0.9300 C5 C6 1.37(4) C5 H5 0.9300 C7 C8 1.24(4) C7 C6 1.55(3) C7 H7 0.9300 C8 C9 1.45(4) C8 H8 0.9300 C9 C14 1.41(2) C9 C10 1.46(3) C10 C11 1.36(5) C10 H10 0.9300 C11 C12 1.33(3) C11 H11 0.9300 C12 C13 1.42(3) C12 H12 0.9300 C13 C14 1.49(4) C13 H13 0.9300 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N2 H2A O1 3_576 0.86 2.07 2.930(16) 174.6 _cod_database_fobs_code 2311081