Temperature-induced reversible first-order single crystal to single crystal phase transition in Boc-γ(4)(R)Val-Val-OH: interplay of enthalpy and entropy.
Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, Bhimareddy; Balaram, Padmanabhan; Guru Row, Tayur N.; The journal of physical chemistry. A 118 (2014) 9568–9574; doi:10.1021/jp506874q

data_1556097
_publ_section_title
;
 Temperature-induced reversible first-order single crystal to single
 crystal phase transition in Boc-\g(4)(R)Val-Val-OH: interplay of enthalpy
 and entropy.
;
_journal_issue                   40
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9568
_journal_page_last               9574
_journal_paper_doi               10.1021/jp506874q
_journal_volume                  118
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_compound_source        'see text'
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_chemical_formula_sum            'C17 H32 N2 O5'
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_symmetry_space_group_name_Hall  'P 2yb'
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_publication_material  'PLATON (Spek, 2003)'
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_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
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_diffrn_reflns_av_sigmaI/netI    0.0455
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;
;
_diffrn_reflns_theta_full        26.00
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_exptl_absorpt_coefficient_mu    0.081
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
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_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.235
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0460
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                10633
_reflns_number_total             12322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp506874q_si_002.cif
_cod_data_source_block           tm_twin1_hklf4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2070.7(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1556097