#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011512.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_2011512 loop_ _publ_author_name 'Kyzio\/l, Janusz' 'Daszkiewicz, Zdzis\/law' 'Zaleski, Jacek' _publ_section_title ; 2,3-Dihydro-3-methyl-2-nitrimino-1,3-thiazole ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1401 _journal_page_last 1403 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C4 H5 N3 O2 S' _chemical_formula_weight 159.17 _chemical_name_systematic ; 2,3-Dihydro-3-methyl-2-nitriminothiazole ; _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 110.51(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 6.947(2) _cell_length_b 6.469(3) _cell_length_c 7.478(3) _cell_measurement_reflns_used 27 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 14 _cell_measurement_theta_min 9 _cell_volume 314.8(2) _computing_cell_refinement 'Kuma Diffraction Software (Kuma, 1997)' _computing_data_reduction 'Kuma Diffraction Software' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1990)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 295(2) _diffrn_measured_fraction_theta_full .996 _diffrn_measured_fraction_theta_max .996 _diffrn_measurement_device_type 'Kuma KM4' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .031 _diffrn_reflns_av_sigmaI/netI .031 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 1958 _diffrn_reflns_theta_full 30.13 _diffrn_reflns_theta_max 30.13 _diffrn_reflns_theta_min 2.91 _diffrn_standards_decay_% .3 _diffrn_standards_interval_count 50 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu .45 _exptl_absorpt_correction_type none _exptl_crystal_colour 'light orange' _exptl_crystal_density_diffrn 1.679 _exptl_crystal_density_method 'not measured' _exptl_crystal_description translucent _exptl_crystal_F_000 164 _exptl_crystal_size_max .7 _exptl_crystal_size_mid .5 _exptl_crystal_size_min .5 _refine_diff_density_max .44 _refine_diff_density_min -.26 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.111 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 74 _refine_ls_number_reflns 994 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.111 _refine_ls_R_factor_all .035 _refine_ls_R_factor_gt .034 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0563P)^2^+0.0468P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref .097 _reflns_number_gt 940 _reflns_number_total 994 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file gd1113.cif _[local]_cod_data_source_block III _[local]_cod_cif_authors_sg_H-M P21/m _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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011512 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -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_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol S1 .15659(6) 1/4 .01599(5) .03453(17) Uani d S 1 S C2 .3189(2) 1/4 -.11204(19) .0265(3) Uani d S 1 C N3 .2129(2) 1/4 -.30017(17) .0305(3) Uani d S 1 N C4 .0023(3) 1/4 -.3449(2) .0374(4) Uani d S 1 C C5 -.0536(3) 1/4 -.1916(3) .0402(4) Uani d S 1 C N6 .5259(2) 1/4 -.05619(18) .0299(3) Uani d S 1 N N7 .6240(2) 1/4 .13224(17) .0306(3) Uani d S 1 N O9 .5327(2) 1/4 .24842(17) .0425(3) Uani d S 1 O O8 .81546(19) 1/4 .18608(19) .0466(4) Uani d S 1 O C31 .3109(3) 1/4 -.4439(2) .0427(4) Uani d S 1 C H4 -.078(4) 1/4 -.471(4) .044(6) Uiso d S 1 H H5 -.191(4) 1/4 -.199(3) .040(6) Uiso d S 1 H H31A .214(5) 1/4 -.557(4) .069(9) Uiso d S 1 H H31B .402(2) 0.140(3) -.421(2) .056(5) Uiso d . 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 S1 .0291(2) .0483(3) .0284(2) 0 .01276(18) 0 C2 .0257(6) .0296(6) .0235(6) 0 .0079(5) 0 N3 .0273(6) .0402(7) .0224(5) 0 .0068(5) 0 C4 .0276(7) .0478(9) .0316(7) 0 .0037(6) 0 C5 .0250(7) .0539(10) .0398(8) 0 .0090(6) 0 N6 .0258(6) .0388(7) .0239(6) 0 .0073(5) 0 N7 .0289(6) .0346(6) .0252(5) 0 .0056(5) 0 O9 .0385(6) .0632(8) .0255(5) 0 .0108(5) 0 O8 .0262(6) .0709(10) .0361(6) 0 .0026(5) 0 C31 .0411(9) .0632(12) .0258(7) 0 .0142(7) 0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 '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 _geom_angle_publ_flag C2 S1 C5 90.70(10) y N3 C2 N6 117.30(10) y N3 C2 S1 111.00(10) y N6 C2 S1 131.60(10) y C2 N3 C4 113.60(10) y C2 N3 C31 123.10(10) y C4 N3 C31 123.30(10) y C5 C4 N3 113.20(10) y C4 C5 S1 111.50(10) y N7 N6 C2 115.00(10) y O9 N7 O8 121.50(10) y O9 N7 N6 122.80(10) y O8 N7 N6 115.70(10) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S1 C2 1.716(2) y S1 C5 1.718(2) y C2 N3 1.340(2) y C2 N6 1.349(2) y N3 C4 1.382(2) y N3 C31 1.460(2) y C4 C5 1.333(2) y N6 N7 1.333(2) y N7 O9 1.242(2) y N7 O8 1.247(2) y loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C4 H4 O8 1_454 .91(3) 2.41(3) 3.286(3) 162(2) C5 H5 N6 1_455 .94(2) 2.55(2) 3.411(2) 154(2) 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 C5 S1 C2 N3 .0 C5 S1 C2 N6 180.0 N6 C2 N3 C4 180.0 S1 C2 N3 C4 .0 N6 C2 N3 C31 .0 S1 C2 N3 C31 180.0 C2 N3 C4 C5 .0 C31 N3 C4 C5 180.0 N3 C4 C5 S1 .0 C2 S1 C5 C4 .0 N3 C2 N6 N7 180.0 S1 C2 N6 N7 .0 C2 N6 N7 O9 .0 C2 N6 N7 O8 180.0