Carbon dioxide uptake from natural gas by binary ionic liquid‒water mixtures
Anderson, Kris; Atkins, Martin P.; Estager, Julien; Kuah, Yongcheun; Ng, Shieling; Oliferenko, Alexander A.; Plechkova, Natalia V.; Puga, Alberto V.; Seddon, Kenneth R.; Wassell, David F.; Green Chem. 17 (2015) 4340–; doi:10.1039/C5GC00720H

data_7220977
_publ_section_title
;
 Carbon dioxide uptake from natural gas by binary ionic liquid--water
 mixtures
;
_journal_issue                   8
_journal_name_full               'Green Chem.'
_journal_page_first              4340
_journal_paper_doi               10.1039/C5GC00720H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C20 H43 O4 P'
_chemical_formula_weight         378.51
_chemical_name_common            '[P4444][H(OAc)2]'
_chemical_name_systematic        'tetrabutylphosphonium hydrogendiethanoate'
_chemical_properties_physical    'Moisture-sensitive, Hygroscopic'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                86.025(2)
_cell_angle_beta                 86.707(2)
_cell_angle_gamma                89.675(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6788(3)
_cell_length_b                   9.6941(3)
_cell_length_c                   12.4864(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1166.81(6)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.33.34d'
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.33.34d'
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.33.34d'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Atlas (Gemini ultra Mo)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20373
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.3771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3606
_reflns_number_total             4124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc00720h1.cif
_cod_data_source_block           p10prr17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220977--7220978.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220977