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_8000335
_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'
_chemical_formula_weight         350.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                78.200(4)
_cell_angle_beta                 75.300(4)
_cell_angle_gamma                66.700(4)
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_cell_length_a                   7.4700(3)
_cell_length_b                   7.8300(3)
_cell_length_c                   14.1000(8)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.0
_cell_measurement_theta_min      2.0
_cell_volume                     727.61(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      '24 images, exposure time   0 minutes'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_method       Laue
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     0.850
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.807
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2015
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        30.066
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_min         3.719
_diffrn_source                   'nuclear reactor'
_exptl_absorpt_coefficient_mu    0.201
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+6.1611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1460
_reflns_number_total             2015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02734_si_003.cif
_cod_data_source_block           Caff-PZCA-neut-disorder
_cod_depositor_comments
'Adding full bibliography for 8000326--8000347.cif.'
_cod_database_code               8000335
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              25362
_shelx_hkl_checksum              38837