Structure of a 1:1 complex between <small>L</small>-Asp-<small>L</small>-Phe and <small>L</small>-His-Gly
Görbitz, C. H.; Etter, M. C.; Acta Crystallographica Section C 49 (1993) 1673–1676; doi:10.1107/S010827019300246X

data_2001406
_publ_section_title
;
 Structure of a 1:1 complex between
 <small>L</small>-Asp-<small>L</small>-Phe and <small>L</small>-His-Gly
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1673
_journal_page_last               1676
_journal_paper_doi               10.1107/S010827019300246X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C8 H13 N4 O3+,C13 H15 N2 O5-,H2 O1'
_chemical_formula_sum            'C21 H30 N6 O9'
_chemical_formula_weight         510.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 94.88(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.052(4)
_cell_length_b                   11.950(9)
_cell_length_c                   18.985(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    172
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      10.2
_cell_volume                     1142.0(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4030
_diffrn_reflns_theta_max         24.0
_diffrn_standards_decay_%
;
7.2 decline, linear correction factors applied
;
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment
;
H-atom parameters not refined except those of amino groups and water
;
_refine_ls_number_parameters     222
_refine_ls_number_reflns         1558
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F^2^~o~/\s^2^(F~o~)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1558
_reflns_number_total             1888
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gr1004.cif
_cod_data_source_block           gr1004_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F^2^~o~/\s^2^(F~o~)^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F^2^~o~/\s^2^(F~o~)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1142(2)
_cod_database_code               2001406