#------------------------------------------------------------------------------ #$Date: 2014-02-17 10:46:37 +0000 (Mon, 17 Feb 2014) $ #$Revision: 101634 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006389.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_2006389 loop_ _publ_author_name 'Tomlin, David W.' 'Campbell, Daniel P.' 'Fleitz, Paul A.' 'Adams, W. Wade' _publ_contact_author ;Dr. David W. Tomlin Technical Management Concepts, Inc. WL/MLPJ Bldg 651, Suite 1 3005 P Street Wright-Patterson AFB, OH 45433-7702 USA ; _publ_section_title ; Redetermination of 1,3-Dimethylimidazole-2-thione ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1153 _journal_page_last 1154 _journal_volume 53 _journal_year 1997 _chemical_formula_structural 'C5 H8 N2 S' _chemical_formula_sum 'C5 H8 N2 S' _chemical_formula_weight 128.19 _chemical_melting_point 454 _chemical_name_common 1,3-dimethylimidazole-2-thione _chemical_name_systematic 1,3-dimethyl-2(3H)-imidazolethione _space_group_IT_number 63 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _audit_creation_method from_xtal_archive_file_using_CIFIO _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 8.4680(14) _cell_length_b 11.1997(7) _cell_length_c 6.8220(9) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 13 _cell_measurement_theta_min 4 _cell_volume 646.99(14) _computing_cell_refinement CAD4_Software _computing_data_collection CAD4_Software_(Enraf--Nonius,_1989) _computing_data_reduction 'Xtal3.4 (Hall, Flack & Stewart, 1992)' _computing_molecular_graphics 'Xtal3.4, ORTEPII (Johnson, 1976)' _computing_publication_material Xtal3.4 _computing_structure_refinement Xtal3.4 _computing_structure_solution Xtal3.4 _diffrn_ambient_temperature 296 _diffrn_measurement_device CAD4 _diffrn_measurement_method \w/2\q _diffrn_radiation_source Xray_tube _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents .036 _diffrn_reflns_av_sigmaI/netI .063 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1350 _diffrn_reflns_reduction_process perpendicular_monochr_Lp _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_min 3 _diffrn_standards_decay_% 3 _diffrn_standards_interval_time 240 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.39 _exptl_absorpt_correction_T_max 0.9625 _exptl_absorpt_correction_T_min 0.9003 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details calculated _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.316 _exptl_crystal_density_meas 1.286 _exptl_crystal_density_method 'flotation in CCl~4~/hexane' _exptl_crystal_description parallelpiped _exptl_crystal_F_000 271.94 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _refine_diff_density_max .322 _refine_diff_density_min -.428 _refine_ls_abs_structure_Flack 0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.169 _refine_ls_hydrogen_treatment ;H atoms were allowed to ride positionally, while thermal parameters were refined isotropically. ; _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 30 _refine_ls_number_reflns 248 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs .049 _refine_ls_shift/esd_max 0.0002 _refine_ls_shift/esd_mean 0.00002 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'weights: calculated from measured e.s.d.s' _refine_ls_wR_factor_obs .040 _reflns_number_observed 248 _reflns_number_total 654 _reflns_observed_criterion I>1\s(I) _[local]_cod_data_source_file ha1189.cif _[local]_cod_data_source_block dmit _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2006389 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,1/2+z +x,-y,-z -x,+y,1/2-z -x,-y,-z +x,+y,1/2-z -x,+y,+z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2-y,1/2+z 1/2+x,1/2-y,-z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2+y,1/2-z 1/2-x,1/2+y,+z 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom S 1.00000 .21604(14) .25000 .0509(9) Uani ? ? C1 1.00000 .3662(5) .25000 .038(3) Uani ? ? C2 1.0785(6) .5578(3) .25000 .050(2) Uani ? ? C3 1.2903(5) .3993(4) .25000 .060(3) Uani ? ? N1 1.1263(4) .4391(3) .25000 .0404(16) Uani ? ? H2 1.16815 .62375 .25000 .059(15) Uiso ? ? H3a 1.35625 .45833 .25000 .11(3) Uiso ? ? H3b 1.30688 .35417 .37479 .089(14) Uiso ? ? 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 S .0453(8) .0293(6) .0780(13) .00000 .00000 .00000 C1 .038(3) .033(2) .042(4) .00000 .00000 .00000 C2 .060(2) .0336(19) .055(3) -.0045(18) .00000 .00000 C3 .037(2) .057(3) .087(4) -.005(2) .00000 .00000 N1 .0366(15) .0339(13) .051(2) -.0016(13) .00000 .00000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S C1 . . 1.681(5) y C1 N1 . 4_755 1.346(4) n C1 N1 . . 1.346(4) y C2 H2 . . 1.059(5) n C2 C2 . 4_755 1.329(7) y C2 N1 . . 1.390(5) y C3 H3a . . .866(5) n C3 H3b . 6 1.000(2) n C3 H3b . . 1.000(2) n C3 N1 . . 1.458(5) y loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .002 .002 ;International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2B and 2.3.1 ; H 0 0 ;International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2B and 2.3.1 ; N .004 .003 ;International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2B and 2.3.1 ; S .11 .124 ;International Tables for X-ray Crystallography (1974, Vol. IV, Tables 2.2B and 2.3.1 ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N1 C1 N1 4_755 . 105.3(4) y N1 C1 S 4_755 . 127.4(2) n N1 C1 S . . 127.4(2) y H2 C2 C2 . 4_755 135.8(4) n H2 C2 N1 . . 117.3(4) n C2 C2 N1 4_755 . 106.9(4) y H3a C3 H3b . 6 107.2(3) n H3a C3 H3b . . 107.2(3) n H3a C3 N1 . . 112.4(4) n H3b C3 H3b 6 . 116.7(5) n H3b C3 N1 6 . 106.8(3) n H3b C3 N1 . . 106.8(3) n C1 N1 C2 . . 110.4(4) y C1 N1 C3 . . 124.8(3) y C2 N1 C3 . . 124.7(4) y 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag S C1 N1 C2 . . . . 180.0000 y S C1 N1 C3 . . . . 0.0000 y N1 C1 N1 C2 4_755 . . . 0.0000 n N1 C1 N1 C3 4_755 . . . 180.0000 n S C1 N1 C2 . . 4_755 4_755 180.0000 n N1 C1 N1 C2 . . 4_755 4_755 0.0000 n H2 C2 N1 C1 . . . . 180.0000 y H2 C2 N1 C3 . . . . 0.0000 y C2 C2 N1 C1 4_755 . . . 0.0000 n C2 C2 N1 C3 4_755 . . . 180.0000 n N1 C2 C2 N1 . . 4_755 4_755 0.0000 y H2 C2 C2 N1 . . 4_755 4_755 180.0000 y H3a C3 N1 C1 . . . . 180.0000 n H3a C3 N1 C2 . . . . 0.0000 n H3b C3 N1 C1 . . . . -62.8(3) n H3b C3 N1 C2 . . . . 117.2(3) n H3b C3 N1 C1 6 . . . 62.8(3) n H3b C3 N1 C2 6 . . . -117.2(3) n C2 C2 N1 C1 . 4_755 4_755 . 0.0000 n _journal_paper_doi 10.1107/S0108270197004198