#------------------------------------------------------------------------------ #$Date: 2014-12-12 14:41:34 +0100 (Fri, 12 Dec 2014) $ #$Revision: 128562 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/01/2100163.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_2100163 loop_ _publ_author_name 'Day, G. M.' 'Motherwell, W. D. S.' 'Ammon, H. L.' 'Boerrigter, S. X. M.' 'Della Valle, R. G.' 'Venuti, E.' 'Dzyabchenko, A.' 'Dunitz, J. D.' 'Schweizer, B.' 'van Eijck, B. P.' 'Erk, P.' 'Facelli, J. C.' 'Bazterra, V. E.' 'Ferraro, M. B.' 'Hofmann, D. W. M.' 'Leusen, F. J. J.' 'Liang, C.' 'Pantelides, C. C.' 'Karamertzanis, P. G.' 'Price, S. L.' 'Lewis, T. C.' 'Nowell, H.' 'Torrisi, A.' 'Scheraga, H. A.' 'Arnautova, Y. A.' 'Schmidt, M. U.' 'Verwer, P.' _publ_section_title ; A third blind test of crystal structure prediction ; _journal_coeditor_code DE5014 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 511 _journal_page_last 527 _journal_paper_doi 10.1107/S0108768105016563 _journal_volume 61 _journal_year 2005 _chemical_formula_moiety ' C3 H4 N2 O2 ' _chemical_formula_sum 'C3 H4 N2 O2' _chemical_formula_weight 100.08 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method CRYSTALS_ver_12-03-99 _cell_angle_alpha 90 _cell_angle_beta 104.593(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 9.3538(7) _cell_length_b 12.1757(11) _cell_length_c 7.2286(6) _cell_measurement_reflns_used 730 _cell_measurement_temperature 190 _cell_measurement_theta_max 27 _cell_measurement_theta_min 5 _cell_volume 796.70(12) _computing_cell_refinement ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_data_collection ; COLLECT (Nonius BV, 1997) ; _computing_data_reduction ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _computing_molecular_graphics ; CAMERON (Watkin et al 1996) ; _computing_publication_material ; CRYSTALS (Watkin et al 2001) ; _computing_structure_refinement ; CRYSTALS (Watkin et al 2001) ; _computing_structure_solution ; SIR92 (Altomare et al, 1994) ; _diffrn_ambient_temperature 190 _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_device_type ; Nonius Kappa CCD ; _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.02 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1593 _diffrn_reflns_theta_full 21.679 _diffrn_reflns_theta_max 27.442 _diffrn_reflns_theta_min 5.506 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.142 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.99 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Denzo/Scalepack (Otwinowski & Minor, 1996) ; _exptl_crystal_colour ' colourless ' _exptl_crystal_density_diffrn 1.669 _exptl_crystal_description ' plate ' _exptl_crystal_F_000 416.000 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.27 _refine_diff_density_min -0.25 _refine_ls_goodness_of_fit_ref 1.1316 _refine_ls_number_parameters 77 _refine_ls_number_reflns 886 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0611 _refine_ls_R_factor_gt 0.0611 _refine_ls_shift/su_max 0.000095 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; p=P(6)*max(Fo^2,0) + (1-P(6))Fc^2 Method = SHELXL 97 (Sheldrick, 1997) W = 1. / [Sigma^2(F*)+(P(1)p)^2+P(2)p+P(4)+P(5)Sin(theta) ] P(i) are: 0.00 1.89 0.00 0.00 0.00 0.333 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1313 _refine_ls_wR_factor_gt 0.1313 _refine_ls_wR_factor_ref 0.1313 _reflns_number_gt 886 _reflns_number_total 886 _reflns_threshold_expression I>-10.00u(I) _[local]_cod_data_source_file de5014sup1.cif _[local]_cod_data_source_block VIII _[local]_cod_cif_authors_sg_H-M 'C 1 2/c 1 ' _[local]_cod_chemical_formula_sum_orig ' C3 H4 N2 O2 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius ; _cod_original_cell_volume 796.70(11) _cod_database_code 2100163 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,y+1/2,z -x+1/2,-y+1/2,-z -x,y,-z+1/2 x,-y,z+1/2 -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _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_occupancy _atom_site_type_symbol C1 0.7974(3) 0.00484(19) 0.8218(3) 0.0271 Uani 1.0000 C N2 0.6630(2) 0.01532(16) 0.6856(3) 0.0271 Uani 1.0000 N C3 0.6326(3) 0.12247(19) 0.6338(3) 0.0280 Uani 1.0000 C C4 0.7522(3) 0.1883(2) 0.7508(4) 0.0326 Uani 1.0000 C N5 0.8510(3) 0.10869(19) 0.8685(3) 0.0374 Uani 1.0000 N O6 0.5237(2) 0.15458(14) 0.5136(3) 0.0376 Uani 1.0000 O O7 0.8518(2) -0.08264(14) 0.8866(3) 0.0366 Uani 1.0000 O H41 0.802(3) 0.224(3) 0.685(5) 0.0388 Uiso 1.0000 H H42 0.723(3) 0.236(3) 0.815(5) 0.0388 Uiso 1.0000 H H51 0.943(3) 0.119(2) 0.959(4) 0.0309 Uiso 1.0000 H H2 0.610(4) -0.038(3) 0.623(5) 0.0500 Uiso 1.0000 H 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 0.0268(12) 0.0249(11) 0.0285(11) -0.0012(9) 0.0050(9) 0.0002(9) N2 0.0270(10) 0.0198(9) 0.0303(11) -0.0027(7) -0.0006(8) -0.0005(7) C3 0.0328(12) 0.0236(11) 0.0255(12) -0.0033(9) 0.0035(9) 0.0005(8) C4 0.0474(15) 0.0179(11) 0.0314(13) -0.0030(10) 0.0077(11) 0.0001(9) N5 0.0327(12) 0.0373(12) 0.0362(13) -0.0040(10) -0.0030(10) -0.0052(9) O6 0.0437(11) 0.0257(9) 0.0350(10) 0.0016(7) -0.0063(8) 0.0020(7) O7 0.0360(10) 0.0262(9) 0.0417(11) 0.0036(7) -0.0009(8) 0.0020(7)