Ionic Liquids and Acid Gas Capture: Water and Oxygen as Confounding Factors
Luke J. Murphy; Alex M. McPherson; Katherine N. Robertson; Jason A. C. Clyburne; Chem.Commun. 48 (2012) 1227–; doi:10.1039/c1cc16008g

data_7107237
_publ_section_title
;
 Ionic Liquids and Acid Gas Capture: Water and Oxygen as Confounding
 Factors
;
_journal_name_full               Chem.Commun.
_journal_page_first              1227
_journal_paper_doi               10.1039/c1cc16008g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C4 H16 N3, O3 S, Cl'
_chemical_formula_sum            'C4 H16 Cl N3 O3 S'
_chemical_formula_weight         221.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-08-12
_audit_creation_method           'SHELXL-97 '
_cell_angle_alpha                90.00
_cell_angle_beta                 95.299(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.936(3)
_cell_length_b                   9.726(5)
_cell_length_c                   10.030(5)
_cell_measurement_reflns_used    3631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.92
_cell_volume                     479.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5790
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.9216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.3989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                1101
_reflns_number_total             1260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc16008g.txt
_cod_data_source_block           '[DETAH3][SO3][Cl]'
_cod_original_cell_volume        479.5(4)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7107237