Glycyl-<small>L</small>-histidinium Chloride Dihydrate: an Unusual Histidine Conformation
Steiner, Th.; Acta Crystallographica Section C 52 (1996) 2266–2269; doi:10.1107/S0108270196004556

data_2005381
_publ_contact_author
;
   Dr. Thomas Steiner
   Institut f\"ur Kristallographie
   Freie Universit\"at Berlin
   Takustrasse 6
   D-14195 Berlin
   Germany
;
_publ_section_title
;
 Glycyl-<small>L</small>-histidinium Chloride Dihydrate: an Unusual
 Histidine Conformation
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2266
_journal_page_last               2269
_journal_paper_doi               10.1107/S0108270196004556
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C8 H13 N4 O3 +, Cl -, 2H2 O'
_chemical_formula_structural     'C8 H13 N4 O3 +, Cl -, 2H2 O'
_chemical_formula_sum            'C8 H17 Cl N4 O5'
_chemical_formula_weight         284.71
_chemical_name_common            'Gly-His hydrochloride dihydrate'
_chemical_name_systematic
;
 Glycyl-L-histidinium Chloride dihydrate
;
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8701(2)
_cell_length_b                   11.0460(10)
_cell_length_c                   23.877(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.2
_cell_measurement_theta_min      8.2
_cell_volume                     1284.5(3)
_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 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius Turbo-CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2272
_diffrn_reflns_theta_max         59.95
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.860
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.422
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         1898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.523
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.1666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1357
_refine_ls_wR_factor_obs         0.0966
_reflns_number_observed          1858
_reflns_number_total             1912
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1193.cif
_cod_data_source_block           default
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.1666P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.1666P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005381