<small>L</small>-Histidinium hemihydrochloride tartrate tartaric acid dihydrate
K. Rajagopal; R. V. Krishnakumar; M. Subha Nandhini; S. Natarajan; Acta Crystallographica Section E 59 (2003) o955–o958; doi:10.1107/S1600536803012686

data_2202947
_publ_section_title
;
 <small>L</small>-Histidinium hemihydrochloride tartrate tartaric acid
 dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o955
_journal_page_last               o958
_journal_paper_doi               10.1107/S1600536803012686
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'C6 H10 N3 O2 1+, C4 H5 O6 1-, 0.5H Cl, C4 H6 O6, 2H2 O'
_chemical_formula_moiety
'C6 H10 N3 O2 1+, C4 H5 O6 1-, 0.5H Cl, C4 H6 O6, 2H2 O'
_chemical_formula_sum            'C14 H25.5 Cl0.5 N3 O16'
_chemical_formula_weight         509.10
_chemical_name_systematic
;
L-Histidinium hemihydrochloride tartrate tartaric acid dihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.192(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.857(6)
_cell_length_b                   7.4806(8)
_cell_length_c                   7.6783(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67
_cell_measurement_theta_min      2
_cell_volume                     2056.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2054
_diffrn_reflns_theta_full        67.99
_diffrn_reflns_theta_max         67.99
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      1.65(2)
_exptl_crystal_density_method
;
flotation using a liquid mixture of xylene
and bromoform
;
_exptl_crystal_description       prism
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.427
_refine_ls_extinction_coef       0.0072(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          <0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0778P)^2^+3.7591P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                1982
_reflns_number_total             2019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2202947
_cod_database_fobs_code          2202947