2,5-Dimethyl-4-nitroimidazole
Olszak, Tomasz A.; Peeters, O.M.; Blaton, N.M.; De Ranter, C.J.; Acta Crystallographica Section C 50 (1994) 558–559; doi:10.1107/S0108270193010649

data_2009640
_publ_section_title
;
 2,5-Dimethyl-4-nitroimidazole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              558
_journal_page_last               559
_journal_paper_doi               10.1107/S0108270193010649
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C5 H7 N3 O2 '
_chemical_formula_moiety         'C5 H7 N3 O2 '
_chemical_formula_sum            'C5 H7 N3 O2'
_chemical_formula_weight         141.13
_chemical_name_systematic
;
2,5-dimethyl-4-nitroimidazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.7240(10)
_cell_length_b                   10.5130(10)
_cell_length_c                   16.034(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.97
_cell_measurement_theta_min      10.08
_cell_volume                     1302.0(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976); PLUTON93 (Spek, 1993)
;
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76  (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .014
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2650
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        '< 3.0'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .1068
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.7693
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         735
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0349
_reflns_number_observed          735
_reflns_number_total             1103
_reflns_observed_criterion       '> 2.0\s(I)'
_cod_data_source_file            na1064.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_original_sg_symbol_H-M      'P c a b '
_cod_original_formula_sum        'C5 H7 N3 O2 '
_cod_database_code               2009640