<small>L</small>-Histidylglycinium Dichloride
Steiner, Th.; Acta Crystallographica Section C 53 (1997) 255–257; doi:10.1107/S0108270196010682

data_2005938
_publ_section_title
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 <small>L</small>-Histidylglycinium Dichloride
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              255
_journal_page_last               257
_journal_paper_doi               10.1107/S0108270196010682
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C8 H14 N4 O3 2+, 2Cl 1-'
_chemical_formula_structural     'C8 H14 N4 O3 2+, 2Cl 1-'
_chemical_formula_sum            'C8 H14 Cl2 N4 O3'
_chemical_formula_weight         285.13
_chemical_name_common            'His-Gly dihydrochloride'
_chemical_name_systematic
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L-Histidyl-glycine dihydrochloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.4083(7)
_cell_length_b                   9.4040(13)
_cell_length_c                   15.9899(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      11.1
_cell_volume                     1264.3(2)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD4 software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius Turbo-CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54176
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1851
_diffrn_reflns_theta_max         59.84
_diffrn_reflns_theta_min         5.46
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.686
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.233
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.105
_refine_ls_hydrogen_treatment
'noref; rotating ammonium and OH groups, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_obs          0.0324
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0511P)^2^ + 0.7983P]
where P = (Fo^2^ + 2Fc^2^)/3
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_refine_ls_wR_factor_all         0.0916
_refine_ls_wR_factor_obs         0.0910
_reflns_number_observed          1619
_reflns_number_total             1694
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1143.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2005938