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_8000347
_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            'C10 H14 N2 O4'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   difmap
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_cell_length_c                   8.6409(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.789
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_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     0.850
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_diffrn_reflns_theta_min         6.137
_diffrn_source                   'nuclear reactor'
_exptl_absorpt_coefficient_mu    0.162
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_exptl_crystal_description       block
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_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1097
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_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.1044
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.9804P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                751
_reflns_number_total             1097
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           TMP-OA-neut-disorder
_cod_depositor_comments
'Adding full bibliography for 8000326--8000347.cif.'
_cod_database_code               8000347
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.881
_shelx_res_checksum              17873
_shelx_hkl_checksum              35299