1-Methyl-5-nitro-2-phenylimidazole and 2-(<i>p</i>-aminophenyl)-1-methyl-5-nitroimidazole
Olszak, Tomasz A.; Peeters, O.M.; Blaton, N.M.; De Ranter, C.J.; Acta Crystallographica Section C 50 (1994) 761–763; doi:10.1107/S0108270193012375

data_2009722
_publ_section_title
;
 1-Methyl-5-nitro-2-phenylimidazole and
 2-(<i>p</i>-aminophenyl)-1-methyl-5-nitroimidazole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              761
_journal_page_last               763
_journal_paper_doi               10.1107/S0108270193012375
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C10 H9 N3 O2 '
_chemical_formula_moiety         'C10 H9 N3 O2 '
_chemical_formula_sum            'C10 H9 N3 O2'
_chemical_formula_weight         203.20
_chemical_name_systematic
;
2-phenyl-1-methyl-5-nitroimidazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1270(10)
_cell_length_b                   7.5750(10)
_cell_length_c                   12.0460(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      10.03
_cell_volume                     960.87(18)
_computing_cell_refinement       'DIF4,  STOE & CIE (1992a)'
_computing_data_collection       'DIF4,  STOE & CIE (1992a)'
_computing_data_reduction        'REDU4, STOE & CIE (1992b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76  (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'STOE STADI4 four-circle diffractometer  '
_diffrn_measurement_method       '\w scan                                 '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4660
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    .0951
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4046
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1580
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0179/[\s^2^(F)+0.002064 F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1580
_reflns_number_total             2224
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            na1071.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.0179/[\s^2^(F)+0.002064
F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
1.0179/[\s^2^(F)+0.002064 F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        960.9(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C10 H9 N3 O2 '
_cod_database_code               2009722