The crystal structure of imidazolium nitrate, C3H5O3N3
Xiao, Li; Hongxia, Pan; Qiang, Liu; Lei, Gong; Lizhen, Chen; Jianlong, Wang; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 995–996; doi:10.1515/ncrs-2022-0348

data_8107274
_publ_section_title
;
 The crystal structure of imidazolium nitrate, C3H5O3N3
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              995
_journal_page_last               996
_journal_paper_doi               10.1515/ncrs-2022-0348
_journal_volume                  237
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C3 H5 N2, N O3'
_chemical_formula_sum            'C3 H5 N3 O3'
_chemical_formula_weight         131.10
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2479(2)
_cell_length_b                   7.2479(2)
_cell_length_c                   21.6138(8)
_cell_measurement_reflns_used    3161
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      74.3310
_cell_measurement_theta_min      4.0440
_cell_volume                     1135.42(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     11.00  56.00   0.50    0.50    --    0.00  16.00 163.00   90
  2  \w     60.00  86.00   0.50    0.50    --  101.30 -16.00  -5.00   52
  3  \w     76.00 125.00   0.50    0.50    --  101.30  16.00 163.00   98
  4  \w    -36.00  31.00   0.50    0.50    --    0.00  82.00-180.00  134
  5  \w     12.00 127.00   0.50    0.50    --  101.30 -38.00  30.00  230
  6  \w    105.00 138.00   0.50    0.50    --  101.30  82.00-180.00   66
  7  \w    154.00 189.00   0.50    0.50    --  101.30  82.00-180.00   70
  8  \w     85.00 189.00   0.50    0.50    --  101.30  82.00   0.00  208
  9  \w     -1.00  24.00   0.50    0.50    --    0.00  16.00 162.00   50
 10  \w     97.00 123.00   0.50    0.50    --  101.30  82.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0098346000
_diffrn_orient_matrix_UB_12      -0.1040949000
_diffrn_orient_matrix_UB_13      -0.0620843000
_diffrn_orient_matrix_UB_21      0.0438242000
_diffrn_orient_matrix_UB_22      -0.1803225000
_diffrn_orient_matrix_UB_23      0.0347030000
_diffrn_orient_matrix_UB_31      -0.2077391000
_diffrn_orient_matrix_UB_32      -0.0430184000
_diffrn_orient_matrix_UB_33      0.0044287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4333
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.037
_diffrn_reflns_theta_min         6.441
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.29(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.2238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.547
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                1113
_reflns_number_total             1151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0348_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1135.42(8)
_cod_database_code               8107274
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C1(H1A), C2(H2A), C3(H3)
;
_shelx_res_checksum              92531
_shelx_hkl_checksum              5410
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.346
_oxdiff_exptl_absorpt_empirical_full_min 0.814