Histamine perchlorate
Okeke, Ugochukwu; Gultneh, Yilma; Jasinski, Jerry P.; Butcher, Ray J.; IUCrData 1 (2016) x161481–; doi:10.1107/S2414314616014814

data_1544193
_publ_section_title
;
 Histamine perchlorate
;
_journal_coeditor_code           HG4015
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161481
_journal_paper_doi               10.1107/S2414314616014814
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C5 H11 N3 2+, 2Cl O4 -'
_chemical_formula_moiety         'C5 H11 N3 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C5 H11 Cl2 N3 O8'
_chemical_formula_weight         312.07
_chemical_name_common
;
Histamine perchlorate
;
_chemical_name_systematic
;
4-(2-Azaniumylethyl)-1<i>H</i>-imidazol-3-ium bis(perchlorate)
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.140(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3333(6)
_cell_length_b                   16.4178(9)
_cell_length_c                   12.7650(6)
_cell_measurement_reflns_used    2709
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6520
_cell_measurement_theta_min      4.0280
_cell_volume                     2369.0(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku-Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku-Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku-Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12472
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.195
_diffrn_reflns_theta_min         3.399
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku-Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     450
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0628
_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^)+(0.1133P)^2^+0.5966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2185
_reflns_number_gt                3463
_reflns_number_total             5581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg4015sup1.cif
_cod_data_source_block           I
_cod_database_code               1544193
_cod_database_fobs_code          1544193
_shelx_hkl_checksum              41332
_shelx_res_checksum              785