Crystal packing of two 5-substituted 2-methyl-4-nitro-1<i>H</i>-imidazoles
Wagner, Paweł; Świerczek, Krzysztof; Kubicki, Maciej; Acta Crystallographica Section C 63 (2007) o445–o447; doi:10.1107/S0108270107028922

data_2016075
_publ_section_title
;
 Crystal packing of two 5-substituted
 2-methyl-4-nitro-1<i>H</i>-imidazoles
;
_journal_coeditor_code           AV3095
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o445
_journal_page_last               o447
_journal_paper_doi               10.1107/S0108270107028922
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H4 Br N3 O2'
_chemical_formula_moiety         'C4 H4 Br N3 O2'
_chemical_formula_sum            'C4 H4 Br N3 O2'
_chemical_formula_weight         206.01
_chemical_name_systematic
;
2-Methyl-4-nitro-5-bromo-1H-imidazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5281(10)
_cell_length_b                   7.4585(11)
_cell_length_c                   16.341(2)
_cell_measurement_reflns_used    5849
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1283.2(3)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis CCD [or RED????]
;
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'KUMA KM-4 CCD four-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9177
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         4.61
_exptl_absorpt_coefficient_mu    6.342
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Version 1.171.31.5; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.893
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0896P)^2^+3.8475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                965
_reflns_number_total             1187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3095.cif
_cod_data_source_block           I
_cod_database_code               2016075
_cod_database_fobs_code          2016075