3-(1<i>H</i>-Imidazol-1-yl)propanaminium picrate
Yamuna, T. S.; Jasinski, Jerry P.; Duff, Courtney E.; Yathirajan, H. S.; Kaur, Manpreet; Acta Crystallographica Section E 69 (2013) o1572–o1573; doi:10.1107/S1600536813025646

data_2238672
_publ_section_title
;
 3-(1<i>H</i>-Imidazol-1-yl)propanaminium picrate
;
_journal_coeditor_code           SJ5352
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1572
_journal_page_last               o1573
_journal_paper_doi               10.1107/S1600536813025646
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C6 H12 N3 + , C6 H2 N3 O7 -'
_chemical_formula_moiety         'C6 H2 N3 O7, C6 H12 N3'
_chemical_formula_sum            'C12 H14 N6 O7'
_chemical_formula_weight         354.29
_chemical_name_common
;
3-(1<i>H</i>-Imidazol-1-yl)propanaminium picrate
;
_chemical_name_systematic
;
3-(1<i>H</i>-Imidazol-1-yl)propanaminium 2,4,6-trinitrophenolate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1970(14)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   11.98275(18)
_cell_length_b                   38.5234(6)
_cell_length_c                   16.4239(2)
_cell_measurement_reflns_used    17325
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3360
_cell_measurement_theta_min      3.4390
_cell_volume                     7561.21(19)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2012)'
_computing_data_collection       'CrysAlisPro (Agilent, 2012)'
_computing_data_reduction        'CrysAlisRed (Agilent, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'Olex2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52087
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.486
_diffrn_reflns_theta_min         3.542
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro and CrysAlisRed; Agilent, 2012)
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.292
_refine_ls_extinction_coef       0.000142(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         14795
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0585P)^2^+2.3598P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                12167
_reflns_number_total             14795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5352.cif
_cod_data_source_block           I
_cod_original_cell_volume        7561.2(2)
_cod_database_code               2238672
_shelxl_version_number           .000002012