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_8000329
_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_moiety         'C8 H10 N4 O 2, C11 H8 O3'
_chemical_formula_sum            'C19 H18 N4 O5'
_chemical_formula_weight         382.37
_chemical_name_common            'caffeine:3-hydroxy-2-naphthoic acid'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '28-Jun-18 T13:38:58-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 116.585(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0145(2)
_cell_length_b                   24.4500(5)
_cell_length_c                   8.5650(2)
_cell_measurement_reflns_used    42745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.4650
_cell_measurement_theta_min      3.1320
_cell_volume                     1688.17(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Volkov et al, (2015)'
_computing_publication_material  'Volkov et al, (2015)'
_computing_structure_refinement  'Volkov et al, (2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0419
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -68.00  22.00   1.00   11.00    --    1.06 -57.00   0.00   90
  2  \w     -1.00  94.00   1.00   70.00    --   70.61 -45.00-180.00   95
  3  \w    -20.00  43.00   1.00   11.00    --    1.06 -99.00 -30.00   63
  4  \w      3.00  92.00   1.00   70.00    --   70.61 -61.00  60.00   89
  5  \w    -13.00  86.00   1.00   15.00    --   16.00  76.00 118.68   99
  6  \w     -1.00 109.00   1.00   70.00    --   70.61 -94.00-150.00  110
  7  \w      0.00  46.00   1.00   28.00    --   32.00  80.00  -0.01   46
  8  \w      3.00  92.00   1.00   70.00    --   70.61 -61.00 -90.00   89
  9  \w      1.00  47.00   1.00   28.00    --   32.00  79.00 132.74   46
 10  \w     49.00 139.00   1.00   70.00    --   70.61  61.00  60.00   90
 11  \w      2.00 102.00   1.00   28.00    --   32.00  77.00-110.85  100
 12  \w     -1.00 109.00   1.00   70.00    --   70.61 -94.00-180.00  110
 13  \w     16.00  46.00   1.00   45.00    --   48.00  80.00  21.21   30
 14  \w     41.00 143.00   1.00   70.00    --   70.61  30.00   0.00  102
 15  \w     16.00  46.00   1.00   45.00    --   48.00  80.00 -91.89   30
 16  \w      0.00 101.00   1.00   70.00    --   70.61 -77.00 -60.00  101
 17  \w     17.00  47.00   1.00   45.00    --   48.00  79.00  54.94   30
 18  \w     41.00 143.00   1.00   70.00    --   70.61  30.00 150.00  102
 19  \w     21.00  49.00   1.00   45.00    --   52.00  78.00-170.93   28
 20  \w     -1.00 110.00   1.00   70.00    --   70.61 -98.00  35.92  111
 21  \f    120.00 216.00   1.00   70.00  40.00  70.61   0.00    --    96
 22  \w     20.00  46.00   1.00   45.00    --   52.00  80.00 152.27   26
 23  \w     41.00 132.00   1.00   70.00    --   70.61  77.00 150.00   91
 24  \w     49.00 139.00   1.00   70.00    --   70.61  61.00 -90.00   90
 25  \w     20.00  46.00   1.00   45.00    --   52.00  80.00 -35.28   26
 26  \w     49.00 139.00   1.00   70.00    --   70.61  61.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0201050000
_diffrn_orient_matrix_UB_12      -0.0280936000
_diffrn_orient_matrix_UB_13      0.0012282000
_diffrn_orient_matrix_UB_21      -0.0609670000
_diffrn_orient_matrix_UB_22      -0.0025868000
_diffrn_orient_matrix_UB_23      -0.0879862000
_diffrn_orient_matrix_UB_31      0.0602156000
_diffrn_orient_matrix_UB_32      0.0067241000
_diffrn_orient_matrix_UB_33      -0.0288735000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            146209
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         50.122
_diffrn_reflns_theta_min         2.527
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912.000
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.366
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                13733
_reflns_number_total             17578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02734_si_003.cif
_cod_data_source_block           CAFF-3HNA-MM
_cod_depositor_comments
'Adding full bibliography for 8000326--8000347.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000329