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_7151283
_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, C2 H6 O'
_chemical_formula_sum            'C17 H27 N3 O6'
_chemical_formula_weight         369.42
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 94.563
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   8.845
_cell_length_b                   9.0567
_cell_length_c                   12.3638
_cell_measurement_reflns_used    1447
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      15.77
_cell_measurement_theta_min      1.17
_cell_volume                     987.282
_computing_cell_refinement       'SMART (Bruker, 1997-2001)'
_computing_data_collection       'SMART (Bruker, 1997-2001)'
_computing_data_reduction        'SAINT and SADABS (Bruker, 1997-2001)'
_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            'Bruker SMART Apex CCD detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'four-circle Huber diffractometer'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            112650
_diffrn_reflns_theta_full        52.15
_diffrn_reflns_theta_max         52.15
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0177
_reflns_number_gt                11239
_reflns_number_total             11703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b607744g.txt
_cod_data_source_block           II
_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_sg_symbol_H-M      'P 21'
_cod_database_code               7151283