Reproducibility and transferability of topological data: experimental charge density study of two modifications of L-alanyl-L-tyrosyl-L-alanine.
Checińska, Lilianna; Mebs, Stefan; Hübschle, Christian B; Förster, Diana; Morgenroth, Wolfgang; Luger, Peter; Organic & biomolecular chemistry 4 (2006) 3242–3251; doi:10.1039/b607744g

data_7151282
_publ_section_title
;
 Reproducibility and transferability of topological data: experimental
 charge density study of two modifications of
 L-alanyl-L-tyrosyl-L-alanine.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3242
_journal_page_last               3251
_journal_paper_doi               10.1039/b607744g
_journal_volume                  4
_journal_year                    2006
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C15 H21 N3 O5, 2(H2 O), 0.634(H2 O)'
_chemical_formula_sum            'C15 H26.26 N3 O7.63'
_chemical_formula_weight         370.69
_space_group_IT_number           4
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_symmetry_space_group_name_H-M   'P 1 21 1'
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_cell_angle_gamma                90.00
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_cell_length_c                   12.532
_cell_measurement_reflns_used    1613
_cell_measurement_temperature    9(2)
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_computing_cell_refinement       'XDS (Kabsch, 1993)'
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_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_detector_type            'MarCCD detector'
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_av_R_equivalents  0.0535
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_max         38.23
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
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_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        946.2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7151282