<small>L</small>-Histidyl-<small>L</small>-tyrosinium Dichloride Dihydrate, C~15~H~20~N~4~O~4~^2+^.2Cl^{-^}.2H~2~O
Steiner, Th.; Acta Crystallographica Section C 52 (1996) 1845–1847; doi:10.1107/S0108270196002430

data_2005142
_publ_contact_author
;
   Dr. Thomas Steiner
   Institut f\"ur Kristallographie
   Freie Universit\"at Berlin
   Takustrasse 6
   D-14159 Berlin
   Germany
;
_publ_section_title
;
 <small>L</small>-Histidyl-<small>L</small>-tyrosinium Dichloride
 Dihydrate, C~15~H~20~N~4~O~4~^2+^.2Cl^{-^}.2H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1845
_journal_page_last               1847
_journal_paper_doi               10.1107/S0108270196002430
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C15 H20 N4 O4 2+ , 2Cl - , 2H2 O'
_chemical_formula_moiety         'C15 H20 N4 O4 2+ , 2Cl - , 2H2 O'
_chemical_formula_structural     'C15 H20 N4 O4 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C15 H24 Cl2 N4 O6'
_chemical_formula_weight         427.28
_chemical_name_common            'His-Tyr dihydrochloride dihydrate'
_chemical_name_systematic
;
 L-Histidyl-L-tyrosinium dichloride dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6813(4)
_cell_length_b                   14.7787(9)
_cell_length_c                   10.2608(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      9.6
_cell_volume                     1007.06(13)
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1648
_diffrn_reflns_theta_max         59.94
_diffrn_reflns_theta_min         4.33
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.249
_exptl_absorpt_correction_type   'see text'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.194
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.002(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.101
_refine_ls_goodness_of_fit_obs   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         1543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.369
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_obs          0.0257
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0503P)^2^+0.1026P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0825
_refine_ls_wR_factor_obs         0.0660
_reflns_number_observed          1522
_reflns_number_total             1555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1180.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^)+(0.0503P)^2^+0.1026P] 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^)+(0.0503P)^2^+0.1026P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1007.06(12)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005142