Effects of structural differences on the NMR chemical shifts in isostructural dipeptides.
Altheimer, Benjamin D; Mehta, Manish A; The journal of physical chemistry. A 118 (2014) 2618–2628; doi:10.1021/jp411220y

data_1514182
_publ_section_title
;
 Effects of structural differences on the NMR chemical shifts in
 isostructural dipeptides.
;
_journal_issue                   14
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              2618
_journal_page_last               2628
_journal_paper_doi               10.1021/jp411220y
_journal_volume                  118
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_sum            'C8 H16 N2 O3'
_chemical_formula_weight         188.23
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_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
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_atom_sites_solution_primary     direct
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.61
_cell_volume                     1808.89(13)
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_computing_data_collection       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'Apex2 v2011.2-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7461
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.55
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.160
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1910
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                1639
_reflns_number_total             1910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp411220y_si_002.cif
_cod_data_source_block           11mz349_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-8670/cifs/1514182.cif.
;
_cod_original_sg_symbol_H-M      P6(1)
_cod_database_code               1514182