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_8000333
_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 O2, C5 H4 N2 O4'
_chemical_formula_sum            'C13 H14 N6 O6'
_chemical_formula_weight         350.29
_chemical_name_common            'caffeine:3,5-pyrazoledicarboxylic acid'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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             '30-Jun-18 T11:35:07-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                79.205(2)
_cell_angle_beta                 76.448(2)
_cell_angle_gamma                67.097(2)
_cell_formula_units_Z            2
_cell_length_a                   7.41440(10)
_cell_length_b                   7.8692(2)
_cell_length_c                   13.9978(2)
_cell_measurement_reflns_used    36993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.4850
_cell_measurement_theta_min      3.3010
_cell_volume                     727.15(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.994
_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     -9.00  21.00   1.00   10.00    --   32.00  98.00 106.54   30
  2  \w      2.00 111.00   1.00   50.00    --   74.37-100.00 158.74  109
  3  \w     51.00 146.00   1.00   50.00    --   74.37  45.00-120.00   95
  4  \w     12.00 101.00   1.00   10.00    --   32.53  57.00  30.00   89
  5  \w     51.00 146.00   1.00   50.00    --   74.37  45.00   0.00   95
  6  \w     51.00 146.00   1.00   50.00    --   74.37  45.00 -60.00   95
  7  \w    -38.00  63.00   1.00   10.00    --   32.53 -77.00-180.00  101
  8  \w      6.00  96.00   1.00   50.00    --   74.37 -61.00 150.00   90
  9  \w      3.00 109.00   1.00   50.00    --   74.37 -94.00  60.00  106
 10  \w     12.00 101.00   1.00   10.00    --   32.53  57.00 -60.00   89
 11  \w      4.00 104.00   1.00   50.00    --   74.37 -77.00   0.00  100
 12  \w     51.00 146.00   1.00   50.00    --   74.37  45.00  90.00   95
 13  \w      1.00  27.00   1.00   15.00    --   40.00  93.00  23.89   26
 14  \w     53.00 142.00   1.00   50.00    --   74.37  61.00 150.00   89
 15  \w      3.00  98.00   1.00   50.00    --   74.37 -45.00   0.00   95
 16  \w      7.00  33.00   1.00   18.00    --   44.00  89.00-145.96   26
 17  \w      3.00 110.00   1.00   50.00    --   74.37 -97.00 -53.71  107
 18  \w      4.00 104.00   1.00   50.00    --   74.37 -77.00-120.00  100
 19  \w     17.00  47.00   1.00   22.00    --   48.00  79.00 146.40   30
 20  \w     53.00 142.00   1.00   50.00    --   74.37  61.00-150.00   89
 21  \w     44.00 145.00   1.00   50.00    --   74.37  77.00   0.00  101
 22  \w     19.00  45.00   1.00   26.00    --   52.00  82.00 -95.86   26
 23  \w     44.00 145.00   1.00   50.00    --   74.37  77.00-180.00  101
 24  \w     44.00 145.00   1.00   50.00    --   74.37  77.00 120.00  101
 25  \w     19.00  45.00   1.00   26.00    --   52.00  82.00  59.69   26
 26  \w     44.00 145.00   1.00   50.00    --   74.37  77.00-120.00  101
 27  \w     28.00 126.00   1.00   32.00    --   56.00  74.00  -1.33   98
 28  \w     26.00 126.00   1.00   32.00    --   56.00  77.00 -51.67  100
 29  \w     53.00 142.00   1.00   50.00    --   74.37  61.00  30.00   89
 30  \w     27.00 126.00   1.00   32.00    --   56.00  75.00  91.48   99
 31  \w     27.00 126.00   1.00   32.00    --   56.00  75.00-170.46   99
 32  \w     44.00 145.00   1.00   50.00    --   74.37  77.00 -60.00  101
 33  \w     32.00 129.00   1.00   42.00    --   60.00  73.00 106.14   97
 34  \w     44.00 145.00   1.00   50.00    --   74.37  77.00  90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0744350000
_diffrn_orient_matrix_UB_12      -0.0321907000
_diffrn_orient_matrix_UB_13      -0.0043968000
_diffrn_orient_matrix_UB_21      -0.0141356000
_diffrn_orient_matrix_UB_22      -0.0271729000
_diffrn_orient_matrix_UB_23      0.0516323000
_diffrn_orient_matrix_UB_31      -0.0734820000
_diffrn_orient_matrix_UB_32      0.0889473000
_diffrn_orient_matrix_UB_33      0.0079566000
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            97503
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         50.137
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.964
_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            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             414.000
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.023
_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         0.053
_reflns_number_gt                13107
_reflns_number_total             15242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02734_si_003.cif
_cod_data_source_block           Caff-PZCA-MM
_cod_depositor_comments
'Adding full bibliography for 8000326--8000347.cif.'
_cod_database_code               8000333