Two 1-substituted 4-nitroimidazoles
Kubicki, Maciej; Borowiak, Teresa; Suwiński, Jerzy; Wagner, Paweł; Acta Crystallographica Section C 57 (2001) 106–108; doi:10.1107/S0108270100014852

data_2011706
_publ_section_title
;
 Two 1-substituted 4-nitroimidazoles
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              106
_journal_page_last               108
_journal_paper_doi               10.1107/S0108270100014852
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H9 N5 O2'
_chemical_formula_sum            'C12 H9 N5 O2'
_chemical_formula_weight         255.24
_chemical_melting_point          '209-211 (methanol)'
_chemical_name_systematic
;
 1-(1-phenyl-4-imidazolyl)-4-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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.143(3)
_cell_length_b                   3.8880(10)
_cell_length_c                   20.660(4)
_cell_measurement_reflns_used    531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      1
_cell_volume                     1131.9(4)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD  (KUMA Diffraction, 1999)'
_computing_data_reduction        'CrysAlis CCD'
_computing_molecular_graphics    'Stereochemical workstation (Siemens 1989)'
_computing_publication_material  'Stereochemical workstation'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301
_diffrn_measured_fraction_theta_full .923
_diffrn_measured_fraction_theta_max .923
_diffrn_measurement_device_type  'KUMA KM4 CCD'
_diffrn_measurement_method       \w/2\q
_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  .0560
_diffrn_reflns_av_sigmaI/netI    .1347
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6713
_diffrn_reflns_theta_full        29.35
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    .108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .02
_refine_diff_density_max         .156
_refine_diff_density_min         -.173
_refine_ls_extinction_coef       .0034(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .781
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .781
_refine_ls_R_factor_all          .1627
_refine_ls_R_factor_gt           .0456
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0453P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1047
_reflns_number_gt                1046
_reflns_number_total             2882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1151.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011706
_cod_database_fobs_code          2011706