Redetermination of 1,3-Dimethylimidazole-2-thione
Tomlin, David W.; Campbell, Daniel P.; Fleitz, Paul A.; Adams, W. Wade; Acta Crystallographica Section C 53 (1997) 1153–1154; doi:10.1107/S0108270197004198

data_2006389
_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_paper_doi               10.1107/S0108270197004198
_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
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_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
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_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)
_cod_data_source_file            ha1189.cif
_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