pH-induced conformational changes in histamine in the solid state
Kodchakorn, Kanchanok; Nimmanpipug, Piyarat; Phongtamrug, Suttinun; Tashiro, Kohji; RSC Advances 9 (2019) 19375–; doi:10.1039/C9RA03418H

data_7232927
_publ_section_title
;
 pH-induced conformational changes in histamine in the solid state
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              19375
_journal_paper_doi               10.1039/C9RA03418H
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C10 H9 Cl N4 Na'
_chemical_formula_sum            'C10 H9 Cl N4 Na'
_chemical_formula_weight         243.65
_chemical_name_systematic        'Histamine monocation'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-05-28 deposited with the CCDC.    2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.3164(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   4.6228(3)
_cell_length_b                   9.2043(9)
_cell_length_c                   17.4130(13)
_cell_measurement_reflns_used    4776
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.22
_cell_volume                     740.31(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6937
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.222
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       histamine
_exptl_crystal_F_000             250.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1170
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    36479.9000    51270.5000    16954.8000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                1170
_reflns_number_total             1675
_reflns_threshold_expression     F^2^>4.0\s(F^2^)
_cod_data_source_file            c9ra03418h2.cif
_cod_data_source_block           histamine-A0-NaOH-capillary
_cod_original_cell_volume        740.32(10)
_cod_database_code               7232927