Experimental Insights into the Electronic Nature, Spectral Features, and Role of Entropy in Short CH<sub>3</sub>···CH<sub>3</sub> Hydrophobic Interactions.
Sarkar, Sounak; Thomas, Sajesh P.; Potnuru, Lokeswara Rao; Edwards, Alison J.; Grosjean, Arnaud; Ramanathan, Krishna Venkatachala; Guru Row, T. N.; The journal of physical chemistry letters 10 (2019) 7224–7229; doi:10.1021/acs.jpclett.9b02734

data_8000331
_publ_section_title
;
 Experimental Insights into the Electronic Nature, Spectral Features, and
 Role of Entropy in Short
 CH<sub>3</sub>&#x00B7;&#x00B7;&#x00B7;CH<sub>3</sub> Hydrophobic
 Interactions.
;
_journal_issue                   22
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7224
_journal_page_last               7229
_journal_paper_doi               10.1021/acs.jpclett.9b02734
_journal_volume                  10
_journal_year                    2019
_chemical_formula_sum            'C13 H14 N6 O6'
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_cell_volume                     729.26(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0419
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    0.129
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             364
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.0780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5941
_reflns_number_total             7046
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Caff-PZCA-150K
_cod_depositor_comments
'Adding full bibliography for 8000326--8000347.cif.'
_cod_database_code               8000331
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              62916
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