<i>R</i>-free factor and experimental charge-density analysis of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with <i>Z</i>' = 2
Paul, Agnieszka; Kubicki, Maciej; Jelsch, Christian; Durand, Pierrick; Lecomte, Claude; Acta Crystallographica Section B 67 (2011) 365–378; doi:10.1107/S0108768111022683

data_2104970
_publ_section_title
;
 <i>R</i>-free factor and experimental charge-density analysis of
 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole: a crystal structure with
 <i>Z</i>' = 2
;
_journal_coeditor_code           GW5016
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              365
_journal_page_last               378
_journal_paper_doi               10.1107/S0108768111022683
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C10 H10 N4 O2'
_chemical_formula_sum            'C10 H10 N4 O2'
_chemical_formula_weight         218.22
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro
_cell_angle_alpha                90.00
_cell_angle_beta                 97.238(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0299(2)
_cell_length_b                   10.0921(2)
_cell_length_c                   18.6365(3)
_cell_measurement_reflns_used    34615
_cell_measurement_temperature    100
_cell_measurement_theta_max      55.4418
_cell_measurement_theta_min      2.8575
_cell_volume                     2057.99(7)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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_sigmaI/netI    0.03527
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         51.44
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.36d (release 24-03-2009 CrysAlis171 .NET)
(compiled Mar 24 2009,17:36:51)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         15247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w =1/[1.101*\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0252
_refine_ls_wR_factor_ref         0.0253
_reflns_number_gt                15219
_reflns_number_total             15247
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            gw5016.cif
_cod_data_source_block           I
_cod_original_cell_volume        2057.99(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104970
_cod_database_fobs_code          2104970