1-Methyl-5-nitroimidazolium chloride
Bellia, Sophia; Anderson, Grace; Zeller, Matthias; Mirjafari, Arsalan; Hillesheim, Patrick C.; IUCrData 7 (2022) x220878–; doi:10.1107/S2414314622008781

data_1567607
_publ_section_title
;
 1-Methyl-5-nitroimidazolium chloride
;
_journal_coeditor_code           TK4083
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x220878
_journal_paper_doi               10.1107/S2414314622008781
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C4 H6 N3 O2 +, Cl -'
_chemical_formula_moiety         'C4 H6 N3 O2 +, Cl -'
_chemical_formula_sum            'C4 H6 Cl N3 O2'
_chemical_formula_weight         163.57
_chemical_name_systematic
;
1-Methyl-5-nitroimidazolium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.817(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3498(5)
_cell_length_b                   9.8991(9)
_cell_length_c                   11.5969(10)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.2365
_cell_measurement_theta_min      2.7507
_cell_volume                     701.35(10)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
publCIF (Westrip, 2010),
CSD (Groom et al., 2016),
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.248
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       rod
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.1001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2556
_reflns_number_total             2681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4083sup1.cif
_cod_data_source_block           I
_cod_database_code               1567607
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.944
_shelx_hkl_checksum              54306
_shelx_res_checksum              20342
_cod_database_fobs_code 1567607