#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2206832.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_2206832 loop_ _publ_author_name 'Caudle, M. Tyler' 'Tassone, Erica' 'Groy, Thomas L.' _publ_section_title ; Anhydrous 1-methylimidazolidin-2-one ; _journal_coeditor_code AC6191 _journal_issue 10 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o3269 _journal_page_last o3270 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'C4 H8 N2 O' _chemical_formula_moiety 'C4 H8 N2 O' _chemical_formula_sum 'C4 H8 N2 O' _chemical_formula_weight 100.12 _chemical_name_systematic N-methylimidazolidin-2-one _space_group_IT_number 14 _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 direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 117.139(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.5746(11) _cell_length_b 9.3984(13) _cell_length_c 7.9482(11) _cell_measurement_reflns_used 1593 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 31.59 _cell_measurement_theta_min 3.02 _cell_volume 503.53(12) _computing_cell_refinement 'SAINT (Bruker, 1997)' _computing_data_collection 'SMART (Bruker, 1997)' _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXTL (Bruker 1997)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker SMART APEX' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0918 _diffrn_reflns_av_sigmaI/netI 0.0667 _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 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 3853 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 3.02 _diffrn_standards_decay_% 0.00 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.097 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.94 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(Blessing, 1995)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.321 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 216 _exptl_crystal_size_max 0.375 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.136 _refine_diff_density_min -0.180 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.161 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 65 _refine_ls_number_reflns 888 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.161 _refine_ls_R_factor_all 0.0913 _refine_ls_R_factor_gt 0.0702 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.1874P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1483 _refine_ls_wR_factor_ref 0.1605 _reflns_number_gt 712 _reflns_number_total 888 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ac6191.cif _[local]_cod_cif_authors_sg_H-M 'P 21/c' _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 2206832 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol O1 0.7224(3) 1.23376(17) -0.0327(3) 0.0607(7) Uani d . 1 O C1 0.7478(4) 1.1137(3) 0.0358(4) 0.0422(7) Uani d . 1 C N2 0.7386(4) 0.9918(2) -0.0542(3) 0.0570(8) Uani d . 1 N C2 0.6997(5) 0.9812(3) -0.2483(4) 0.0610(9) Uani d . 1 C H2A 0.6795 1.0746 -0.3028 0.092 Uiso calc R 1 H H2B 0.5829 0.9247 -0.3170 0.092 Uiso calc R 1 H H2C 0.8107 0.9371 -0.2550 0.092 Uiso calc R 1 H C3 0.7750(4) 0.8699(3) 0.0645(4) 0.0565(8) Uani d . 1 C H3A 0.8956 0.8215 0.0827 0.068 Uiso calc R 1 H H3B 0.6650 0.8035 0.0114 0.068 Uiso calc R 1 H C4 0.7961(4) 0.9324(3) 0.2486(4) 0.0556(8) Uani d . 1 C H4A 0.6873 0.9032 0.2734 0.067 Uiso calc R 1 H H4B 0.9206 0.9043 0.3541 0.067 Uiso calc R 1 H N5 0.7908(4) 1.0826(2) 0.2151(3) 0.0601(8) Uani d . 1 N H5A 0.8129 1.1459 0.3007 0.072 Uiso calc R 1 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 O1 0.1007(18) 0.0342(11) 0.0614(13) 0.0035(10) 0.0492(13) 0.0068(9) C1 0.0468(16) 0.0392(14) 0.0435(15) -0.0003(11) 0.0232(13) -0.0008(11) N2 0.090(2) 0.0353(12) 0.0456(14) 0.0022(11) 0.0304(14) -0.0031(9) C2 0.079(2) 0.0567(19) 0.0485(18) -0.0074(15) 0.0303(17) -0.0119(13) C3 0.067(2) 0.0361(15) 0.067(2) 0.0078(13) 0.0305(17) 0.0036(12) C4 0.065(2) 0.0481(16) 0.0527(17) 0.0075(14) 0.0256(15) 0.0124(13) N5 0.101(2) 0.0390(13) 0.0485(14) 0.0025(12) 0.0414(14) -0.0005(10) 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 O1 C1 N2 126.2(2) O1 C1 N5 125.7(2) N2 C1 N5 108.1(2) C1 N2 C3 112.7(2) C1 N2 C2 124.8(2) C3 N2 C2 122.5(2) N2 C2 H2A 109.5 N2 C2 H2B 109.5 H2A C2 H2B 109.5 N2 C2 H2C 109.5 H2A C2 H2C 109.5 H2B C2 H2C 109.5 N2 C3 C4 103.3(2) N2 C3 H3A 111.1 C4 C3 H3A 111.1 N2 C3 H3B 111.1 C4 C3 H3B 111.1 H3A C3 H3B 109.1 N5 C4 C3 102.7(2) N5 C4 H4A 111.2 C3 C4 H4A 111.2 N5 C4 H4B 111.2 C3 C4 H4B 111.2 H4A C4 H4B 109.1 C1 N5 C4 112.6(2) C1 N5 H5A 123.7 C4 N5 H5A 123.7 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.229(3) C1 N2 1.336(3) C1 N5 1.341(3) N2 C3 1.429(3) N2 C2 1.436(3) C2 H2A 0.9600 C2 H2B 0.9600 C2 H2C 0.9600 C3 C4 1.516(4) C3 H3A 0.9700 C3 H3B 0.9700 C4 N5 1.434(4) C4 H4A 0.9700 C4 H4B 0.9700 N5 H5A 0.8600 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C1 N2 C3 C4 3.9(4) N2 C3 C4 N5 -6.2(3) C3 C4 N5 C1 7.1(4) C4 N5 C1 N2 -5.0(4) N5 C1 N2 C3 0.4(4)