Reproducability and transferability of topological properties; experimental charge density of the hexapeptide cyclo-(<small>D,L</small>-Pro)_2‒(<small>L</small>-Ala)_4 monohydrate
Dittrich, B.; Koritsánszky, T.; Grosche, M.; Scherer, W.; Flaig, R.; Wagner, A.; Krane, H. G.; Kessler, H.; Riemer, C.; Schreurs, A. M. M.; Luger, P.; Acta Crystallographica Section B 58 (2002) 721–727; doi:10.1107/S0108768102005839

data_2103324
_publ_section_title
;
 Reproducability and transferability of topological properties;
 experimental charge density of the hexapeptide
 cyclo-(<small>D,L</small>-Pro)_2--(<small>L</small>-Ala)_4 monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              721
_journal_page_last               727
_journal_paper_doi               10.1107/S0108768102005839
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C22 H36 N6 O7'
_chemical_formula_weight         496.57
_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_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.1280(10)
_cell_length_b                   12.4860(10)
_cell_length_c                   19.5070(10)
_cell_measurement_reflns_used    20246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      47.48
_cell_measurement_theta_min      1.52
_cell_volume                     2466.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'Koritsanszky et al, (1995)'
_computing_publication_material  'Koritsanszky et al, (1995)'
_computing_structure_refinement  'Koritsanszky et al, (1995)'
_diffrn_measurement_device
;
Bruker SMART 1000 CCD Detector at DESY
HASYLAB beamline D3
on Huber four circle
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.5583
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            185339
_diffrn_reflns_theta_max         47.48
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        'not observed'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.9670
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS (Blessing, 1995, Sheldrick, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.4058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     945
_refine_ls_number_reflns         24878
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0253
_reflns_number_gt                21906
_reflns_number_total             24878
_reflns_threshold_expression     F>2.5\sF
_cod_data_source_file            lc0050.cif
_cod_data_source_block           Berlin
_cod_depositor_comments
;
 Marking atom 'DUM0' as a dummy atom.

 Antanas Vaitkus,
 2017-02-20

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-20
;
_cod_original_cell_volume        2466.8(4)
_cod_database_code               2103324