#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006389.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, D. W.' 'Campbell, D. P.' 'Fleitz, P. A.' 'Adams, W. W.' _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_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_ _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 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_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_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _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_ _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