Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole
Poulain, Agnieszka; Wenger, Emmanuel; Durand, Pierrick; Jarzembska, Katarzyna N.; Kamiński, Radosław; Fertey, Pierre; Kubicki, Maciej; Lecomte, Claude; IUCrJ 1 (2014) 110–118; doi:10.1107/S2052252514002838

data_1513566
_publ_section_title
;
 Anharmonicity and isomorphic phase transition: a multi-temperature X-ray
 single-crystal and powder diffraction study of
 1-(2'-aminophenyl)-2-methyl-4-nitroimidazole
;
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              110
_journal_page_last               118
_journal_paper_doi               10.1107/S2052252514002838
_journal_volume                  1
_journal_year                    2014
_chemical_absolute_configuration -
_chemical_formula_moiety         'C10 H10 N4 O2'
_chemical_formula_sum            'C10 H10 N4 O2'
_chemical_formula_weight         218.2146
_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                 97.320(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.0104(3)
_cell_length_b                   10.0398(2)
_cell_length_c                   18.6040(4)
_cell_measurement_temperature    10
_cell_volume                     2039.77(8)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.03993
_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_theta_full        25.00
_diffrn_reflns_theta_max         51.42
_diffrn_reflns_theta_min         2.88
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         15217
_refine_ls_number_restraints     6868
_refine_ls_restrained_S_all      0.644
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0284
_refine_ls_wR_factor_ref         0.0284
_reflns_number_gt                15187
_reflns_number_total             15217
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            gq5001sup1.cif
_cod_data_source_block           I_10K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1513566
_cod_database_fobs_code          1513566