<small>L</small>-Histidyl-<small>L</small>-serine 3.7-hydrate: water channels in the crystal structure of a polar dipeptide
Görbitz, Carl Henrik; Acta Crystallographica Section C 66 (2010) o531–o534; doi:10.1107/S0108270110038254

data_2017809
_publ_section_title
;
 <small>L</small>-Histidyl-<small>L</small>-serine 3.7-hydrate: water
 channels in the crystal structure of a polar dipeptide
;
_journal_coeditor_code           FG3190
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o531
_journal_page_last               o534
_journal_paper_doi               10.1107/S0108270110038254
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H14 N4 O4, 3.7H2 O'
_chemical_formula_moiety         'C9 H14 N4 O4, 3.7(H2 O)'
_chemical_formula_sum            'C9 H21.4 N4 O7.7'
_chemical_formula_weight         308.89
_chemical_name_common            'L-His-L-Ser 3.7-hydrate'
_chemical_name_systematic
;
L-Histidyl-L-serine 3.7-hydrate
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.812(3)
_cell_length_b                   15.505(8)
_cell_length_c                   18.958(10)
_cell_measurement_reflns_used    1250
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      2.52
_cell_volume                     1414.5(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.5\% \w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7345
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.8358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         1544
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0531P)^2^+0.7553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                1076
_reflns_number_total             1544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3190.cif
_cod_data_source_block           I
_cod_original_cell_volume        1414.6(13)
_cod_original_formula_sum        'C9 H21.4 N4 O7.70'
_cod_database_code               2017809
_cod_database_fobs_code          2017809