Density Functional Theory Analysis of the Impact of Steric Interaction on the Function of Switchable Polarity Solvents.
McNally, Joshua S.; Noll, Bruce; Orme, Christopher J.; Wilson, Aaron D.; The journal of physical chemistry. B 119 (2015) 6766–; doi:10.1021/acs.jpcb.5b03167

data_1519847
_publ_section_title
;
 Density Functional Theory Analysis of the Impact of Steric Interaction on
 the Function of Switchable Polarity Solvents.
;
_journal_issue                   22
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              6766
_journal_paper_doi               10.1021/acs.jpcb.5b03167
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'C8 H18 N +, C H O3 -'
_chemical_formula_sum            'C9 H19 N O3'
_chemical_formula_weight         189.25
_chemical_name_common            'dimethylcyclohexylammonium bicarbonate'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 104.138(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8512(10)
_cell_length_b                   11.1738(8)
_cell_length_c                   11.0083(8)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2872
_cell_measurement_theta_min      3.0899
_cell_volume                     2010.0(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v4.2.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'APEX2 v2014.1-1 (Bruker AXS, 2014)'
_computing_publication_material  'APEX2 v2014.1-1 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT v2014/1. (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30684
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemens KFFMO2K-90C'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2012). SADABS v2012/1. Bruker AXS Inc. Madison, WI 53711,
USA.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0449P)^2^+0.5619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                3934
_reflns_number_total             4975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp5b03167_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1519847.cif.'
_cod_database_code               1519847
_shelx_res_checksum              83916
_shelx_hkl_checksum              53509