#------------------------------------------------------------------------------ #$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100435.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_2100435 _publ_contact_author_name 'Stephen A. Moggach' _journal_coeditor_code GP5004 _journal_date_accepted 2005-12-15 _journal_date_recd_electronic 2005-11-14 _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 310 _journal_page_last 320 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C4 H8 N2 O3' _chemical_formula_sum 'C4 H8 N2 O3' _chemical_formula_weight 132.12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1 ' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary 'Kvick et al., (1979) ' _audit_creation_method CRYSTALS_ver_12.82 _cell_angle_alpha 90 _cell_angle_beta 103.882(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.6428(3) _cell_length_b 9.3800(4) _cell_length_c 7.6505(5) _cell_measurement_reflns_used 1234 _cell_measurement_temperature 293 _cell_measurement_theta_max 52 _cell_measurement_theta_min 5 _cell_volume 532.44(5) _computing_cell_refinement 'SAINT (Siemens ,1995)' _computing_data_collection 'SMART (Siemens, 1993)' _computing_data_reduction 'SAINT (Siemens ,1995)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'USER DEFINED STRUCTURE SOLUTION' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.454 _diffrn_measured_fraction_theta_max 0.400 _diffrn_measurement_device_type 'Bruker APEX II' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.052 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 2911 _diffrn_reflns_theta_full 25.014 _diffrn_reflns_theta_max 27.189 _diffrn_reflns_theta_min 2.745 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.141 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.85 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.648 _exptl_crystal_description block _exptl_crystal_F_000 280 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.40 _refine_diff_density_min -0.38 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0501 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 37 _refine_ls_number_reflns 455 _refine_ls_number_restraints 17 _refine_ls_R_factor_all 0.0932 _refine_ls_R_factor_gt 0.0764 _refine_ls_shift/su_max 0.000031 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 2.28P] where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1981 _refine_ls_wR_factor_gt 0.1839 _refine_ls_wR_factor_ref 0.1981 _reflns_number_gt 360 _reflns_number_total 471 _reflns_threshold_expression I>2.00u(I) _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 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2100435 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-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_occupancy C C2 0.5163(6) 0.3329(5) 0.2639(10) 0.0180(12) Uiso 1.0000 N N2 0.3837(5) 0.4101(4) 0.1660(9) 0.0206(12) Uiso 1.0000 C C3 0.2365(7) 0.3412(5) 0.0389(11) 0.0225(13) Uiso 1.0000 C C4 0.1398(6) 0.4440(5) -0.1066(9) 0.0191(13) Uiso 1.0000 O O2 0.1754(5) 0.5737(4) -0.0883(8) 0.0278(11) Uiso 1.0000 O O3 0.0287(5) 0.3884(4) -0.2360(8) 0.0360(13) Uiso 1.0000 C C1 0.6572(7) 0.4119(5) 0.4032(11) 0.0216(14) Uiso 1.0000 N N1 0.8326(5) 0.3369(4) 0.4307(9) 0.0217(12) Uiso 1.0000 O O1 0.5253(5) 0.2024(4) 0.2519(8) 0.0292(12) Uiso 1.0000 H H2 0.9161 0.3841 0.5133 0.0263 Uiso 1.0000 H H1 0.8667 0.3330 0.3262 0.0263 Uiso 1.0000 H H3 0.8210 0.2476 0.4701 0.0263 Uiso 1.0000 H H4 0.6699 0.5110 0.3587 0.0258 Uiso 1.0000 H H5 0.6190 0.4161 0.5185 0.0258 Uiso 1.0000 H H6 0.3849 0.5054 0.1782 0.0245 Uiso 1.0000 H H7 0.2858 0.2603 -0.0198 0.0267 Uiso 1.0000 H H8 0.1484 0.3040 0.1052 0.0267 Uiso 1.0000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 'International Tables Vol C 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 _geom_angle_publ_flag N2 C2 C1 116.7(4) yes N2 C2 O1 123.5(5) yes C1 C2 O1 119.8(4) yes C2 N2 C3 120.1(4) yes C2 N2 H6 119.9 no C3 N2 H6 120.0 no N2 C3 C4 111.7(4) yes N2 C3 H7 108.9 no C4 C3 H7 108.7 no N2 C3 H8 109.0 no C4 C3 H8 108.9 no H7 C3 H8 109.6 no C3 C4 O2 118.7(5) yes C3 C4 O3 115.6(4) yes O2 C4 O3 125.7(5) yes C2 C1 N1 109.5(4) yes C2 C1 H4 109.0 no N1 C1 H4 109.3 no C2 C1 H5 109.5 no N1 C1 H5 109.9 no H4 C1 H5 109.7 no C1 N1 H2 109.4 no C1 N1 H1 109.8 no H2 N1 H1 109.6 no C1 N1 H3 109.3 no H2 N1 H3 109.4 no H1 N1 H3 109.4 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C2 N2 1.322(7) yes C2 C1 1.515(8) yes C2 O1 1.231(6) yes N2 C3 1.450(8) yes N2 H6 0.898 no C3 C4 1.524(9) yes C3 H7 1.000 no C3 H8 0.998 no C4 O2 1.247(6) yes C4 O3 1.253(8) yes C1 N1 1.483(6) yes C1 H4 1.003 no C1 H5 0.994 no N1 H2 0.899 no N1 H1 0.899 no N1 H3 0.902 no