Salicylamide cocrystals: screening, crystal structure, sublimation thermodynamics, dissolution, and solid-state DFT calculations.
Manin, Alex N.; Voronin, Alexander P.; Manin, Nikolay G.; Vener, Mikhail V.; Shishkina, Anastasia V.; Lermontov, Anatoly S.; Perlovich, German L.; The journal of physical chemistry. B 118 (2014) 6803–6814; doi:10.1021/jp5032898

data_1516519
_publ_section_title
;
 Salicylamide cocrystals: screening, crystal structure, sublimation
 thermodynamics, dissolution, and solid-state DFT calculations.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              6803
_journal_page_last               6814
_journal_paper_doi               10.1021/jp5032898
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C16 H16 N2 O5'
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.43
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
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_diffrn_standards_decay_%        0
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_diffrn_standards_number         0
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_exptl_absorpt_correction_T_min  0.9877
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
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_exptl_crystal_description       'rect. Prism'
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_refine_ls_R_factor_all          0.0746
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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^)+(0.0779P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1237
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jp5032898_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/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 1516519.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1536.3(12)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               1516519