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_7220978
_publ_section_title
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 Carbon dioxide uptake from natural gas by binary ionic liquid--water
 mixtures
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_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            'C34 H74 O6 P2'
_chemical_formula_weight         640.87
_chemical_name_common            '[P4444][HCO3]'
_chemical_name_systematic        'tetrabutylphosphonium hydrogencarbonate'
_chemical_properties_physical    'Moisture-sensitive, Hygroscopic'
_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
_audit_update_record
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2015-03-24 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.812(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.569(5)
_cell_length_b                   11.627(5)
_cell_length_c                   31.826(5)
_cell_measurement_reflns_used    6474
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.5169
_cell_measurement_theta_min      2.6700
_cell_volume                     3911(3)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd,Version 1.1'
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd,Version 1.1'
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd,Version 1.1'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega 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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.1343
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            28489
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1424
_exptl_crystal_recrystallization_method
'Single crystals of [P4 4 4 4][HCO3] were harvested from a bulk wet sample of [P4 4 4 4][HCO2] under atmospheric air'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         9503
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                4629
_reflns_number_total             9503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc00720h1.cif
_cod_data_source_block           p10prr115
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7220978