Crystal structure of the triclinic modification of 1-methyl-4-nitroimidzole, C4H5N3O2
Jianlong, Wang; Pengbao, Lian; Lizhen, Chen; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 699–700; doi:10.1515/ncrs-2017-0020

data_8106647
_publ_section_title
;
 Crystal structure of the triclinic modification of
 1-methyl-4-nitroimidzole, C4H5N3O2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              699
_journal_page_last               700
_journal_paper_doi               10.1515/ncrs-2017-0020
_journal_volume                  232
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C4 H5 N3 O2'
_chemical_formula_sum            'C4 H5 N3 O2'
_chemical_formula_weight         127.11
_chemical_melting_point          407.45
_chemical_name_common            1-methyl-4-nitroimidzole
_chemical_name_systematic
;
1-methyl-4-nitroimidzole 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.630(12)
_cell_angle_beta                 84.800(13)
_cell_angle_gamma                76.970(13)
_cell_formula_units_Z            1
_cell_length_a                   3.8976(6)
_cell_length_b                   5.7235(8)
_cell_length_c                   6.2670(10)
_cell_measurement_reflns_used    834
_cell_measurement_temperature    104.8
_cell_measurement_theta_max      28.9069
_cell_measurement_theta_min      3.2730
_cell_volume                     135.63(4)
_computing_cell_refinement       'CrysAlis^Pro^ [1]'
_computing_data_collection       'CrysAlis^Pro^ [1]'
_computing_data_reduction        'CrysAlis^Pro^ [1]'
_computing_molecular_graphics    'OLEX2 [3]'
_computing_publication_material  'OLEX2 [3]'
_computing_structure_refinement  'SHELXL-97 [2]'
_computing_structure_solution    'SHELXS-2007 [2]'
_diffrn_ambient_temperature      104.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1610
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,Version 1.171.35.11 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             66
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1062
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P]
  where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                1018
_reflns_number_total             1062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0020_suppl.cif
_cod_data_source_block           exp_01
_cod_database_code               8106647