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_8000339
_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         'C7 H8 N4 O2, C7 H4 O2 F2, C7 H4 O2 F2'
_chemical_formula_sum            'C21 H16 F4 N4 O6'
_chemical_formula_weight         496.37
_chemical_name_common            'theophylline:2,5-diflurobenzoic 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 T13:05:25-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                93.5010(10)
_cell_angle_beta                 99.2300(10)
_cell_angle_gamma                90.7180(10)
_cell_formula_units_Z            2
_cell_length_a                   6.79520(10)
_cell_length_b                   7.42360(10)
_cell_length_c                   20.4083(2)
_cell_measurement_reflns_used    49020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.6980
_cell_measurement_theta_min      2.0170
_cell_volume                     1014.01(2)
_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      100.01(13)
_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 0.990
_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    -42.00  19.00   1.00    2.50    --    0.00 100.00  81.47   61
  2  \w      3.00 109.00   1.00   30.00    --   74.37 -94.00-180.00  106
  3  \w      3.00 109.00   1.00   30.00    --   74.37 -94.00 -30.00  106
  4  \w   -101.00 -11.00   1.00    4.00    --  -32.53 -57.00-120.00   90
  5  \w     51.00 146.00   1.00   30.00    --   74.37  45.00  90.00   95
  6  \w      4.00 104.00   1.00   30.00    --   74.37 -77.00 -90.00  100
  7  \w   -101.00 -11.00   1.00    4.00    --  -32.53 -57.00 -30.00   90
  8  \w     53.00 142.00   1.00   30.00    --   74.37  61.00 120.00   89
  9  \w     53.00 142.00   1.00   30.00    --   74.37  61.00-150.00   89
 10  \w    -36.00  54.00   1.00    4.00    --   32.53 -57.00  60.00   90
 11  \w      6.00  96.00   1.00   30.00    --   74.37 -61.00  60.00   90
 12  \w     53.00 142.00   1.00   30.00    --   74.37  61.00 -30.00   89
 13  \w     20.00  46.00   1.00   15.00    --   52.00  81.00 159.00   26
 14  \w     53.00 142.00   1.00   30.00    --   74.37  61.00-180.00   89
 15  \w     53.00 142.00   1.00   30.00    --   74.37  61.00-120.00   89
 16  \w     19.00  45.00   1.00   15.00    --   52.00  82.00  46.32   26
 17  \w      2.00 111.00   1.00   30.00    --   74.37-100.00  40.22  109
 18  \w     44.00 145.00   1.00   30.00    --   74.37  77.00  60.00  101
 19  \w     19.00  45.00   1.00   15.00    --   52.00  82.00 -35.96   26
 20  \w     44.00 145.00   1.00   30.00    --   74.37  77.00 -30.00  101
 21  \w     44.00 145.00   1.00   30.00    --   74.37  77.00 -90.00  101
 22  \w     20.00  46.00   1.00   15.00    --   52.00  81.00  79.99   26
 23  \w     44.00 145.00   1.00   30.00    --   74.37  77.00 120.00  101
 24  \w     45.00 144.00   1.00   30.00    --   74.37  76.00   7.93   99
 25  \w     27.00 126.00   1.00   18.00    --   56.00  75.00  78.88   99
 26  \w      3.00  98.00   1.00   30.00    --   74.37 -45.00 150.00   95
 27  \w     44.00  81.00   1.00   30.00    --   74.37  77.00 -60.00   37
 28  \w     26.00 126.00   1.00   18.00    --   56.00  77.00 -81.99  100
 29  \w     44.00 145.00   1.00   30.00    --   74.37  77.00 150.00  101
 30  \w     27.00 126.00   1.00   18.00    --   56.00  75.00-152.64   99
 31  \w     30.00 130.00   1.00   21.00    --   60.00  77.00-128.00  100
 32  \w     28.00 126.00   1.00   18.00    --   56.00  74.00  22.22   98
 33  \w    -36.00  54.00   1.00    4.00    --   32.53 -57.00-120.00   90
 34  \w     -4.00  25.00   1.00    5.00    --   36.00  95.00-130.76   29
 35  \w     26.00 126.00   1.00   18.00    --   56.00  77.00 127.78  100
 36  \w     -6.00  20.00   1.00    5.00    --   36.00  99.00  70.98   26
 37  \w      4.00  34.00   1.00    8.00    --   40.00  87.00 -25.80   30
;
_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      0.0537983000
_diffrn_orient_matrix_UB_12      -0.0694178000
_diffrn_orient_matrix_UB_13      -0.0141580000
_diffrn_orient_matrix_UB_21      0.0825878000
_diffrn_orient_matrix_UB_22      0.0185789000
_diffrn_orient_matrix_UB_23      0.0256567000
_diffrn_orient_matrix_UB_31      -0.0383967000
_diffrn_orient_matrix_UB_32      -0.0632782000
_diffrn_orient_matrix_UB_33      0.0196523000
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            139866
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.049
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             578.000
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         18039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.026
_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         0.05
_reflns_number_gt                18039
_reflns_number_total             22987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02734_si_003.cif
_cod_data_source_block           Theo-25DFBZA-MM
_cod_depositor_comments
'Adding full bibliography for 8000326--8000347.cif.'
_cod_original_formula_sum        'C21 H16 N4 O6 F4'
_cod_database_code               8000339