1-Methyl-2-methylthio-5-nitroimidazole, C~5~H~7~N~3~O~2~S
Olszak, Tomasz A.; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Acta Crystallographica Section C 50 (1994) 919–921; doi:10.1107/S0108270193012521

data_2009798
_publ_section_title
;
 1-Methyl-2-methylthio-5-nitroimidazole, C~5~H~7~N~3~O~2~S
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              919
_journal_page_last               921
_journal_paper_doi               10.1107/S0108270193012521
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C5 H7 N3 O2 S1 '
_chemical_formula_moiety         'C5 H7 N3 O2 S1 '
_chemical_formula_sum            'C5 H7 N3 O2 S'
_chemical_formula_weight         173.19
_chemical_name_systematic
;
1-methyl-2-methylthio-5-nitroimidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.49(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7690(10)
_cell_length_b                   6.5750(10)
_cell_length_c                   15.258(3)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.36
_cell_measurement_theta_min      10.13
_cell_volume                     775.8(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4071
_diffrn_reflns_reduction_process
;
Intensities of three standard reflections monitored every hour
showed an average decrease in intensity of 25%. The scale factor
has been applied to rescale the intensities. (REDU4)
;
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        25
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .3538
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4827
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.9616
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1408
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.003802F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          1408
_reflns_number_total             1794
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            na1068.cif
_cod_data_source_block           Y
_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 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.003802F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.003802F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C5 H7 N3 O2 S1 '
_cod_database_code               2009798