Ions at the Surface of a Room-Temperature Ionic Liquid
Santos, C.S.; Rivera-Rubero, S.; Dibrov, S.; Baldelli, S.; Journal of Physical Chemistry C 111 (2007) 7682–; doi:10.1021/jp0652751

data_1505052
_publ_section_title
;
 Ions at the Surface of a Room-Temperature Ionic Liquid
;
_journal_issue                   21
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              7682
_journal_paper_doi               10.1021/jp0652751
_journal_volume                  111
_journal_year                    2007
_chemical_formula_sum            'C9 H18 N2 O4 S'
_chemical_formula_weight         250.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.38(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.624(15)
_cell_length_b                   20.82(4)
_cell_length_c                   7.967(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1313(4)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.630 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06, Bruker AXS 2003)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXTL, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXTL v. 6.12, Bruker AXS 2003)'
_computing_structure_solution    'SHELXTL v. 6.12, Bruker AXS 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'omega-scan, full sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4506
_diffrn_reflns_theta_full        18.73
_diffrn_reflns_theta_max         18.73
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                633
_reflns_number_total             983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0652751si20070206_102555.cif
_cod_data_source_block
;
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1505052