Pyridinium Containing Amide Based Polymeric Ionic Liquids for CO2/CH4 Separation
Zulfiqar, Sonia; Mantione, Daniele; El Tall, Omar; Ruipérez, Fernando; Sarwar, Muhammad Ilyas; Rothenberger, Alexander; Mecerreyes, David; ACS Sustainable Chemistry & Engineering 7 (2019) 10241–; doi:10.1021/acssuschemeng.9b01903

data_4515224
_publ_section_title
;
 Pyridinium Containing Amide Based Polymeric Ionic Liquids for CO2/CH4
 Separation
;
_journal_issue                   12
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              10241
_journal_paper_doi               10.1021/acssuschemeng.9b01903
_journal_volume                  7
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H10 N3, C2 F6 N O4 S2'
_chemical_formula_sum            'C8 H10 F6 N4 O4 S2'
_chemical_formula_weight         404.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-21T15:03:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.21892(11)
_cell_length_b                   11.41336(11)
_cell_length_c                   47.0823(4)
_cell_measurement_reflns_used    28294
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.3970
_cell_measurement_theta_min      3.7280
_cell_measurement_wavelength     1.54184
_cell_volume                     6028.68(10)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'OLEX2 (Dolomanov et al, 2009)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
  1 omega   30.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506   37.0000 -180.0000 26

  2 omega    4.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506 -125.0000  -60.0000 89

  3 omega  -63.00  -21.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   30.0000   30.0000 42

  4 omega   37.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 26

  5 omega   36.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 32

  6 omega   36.00   61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 25

  7 omega  125.00  158.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -150.0000 33

  8 omega   37.00   95.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   90.0000 58

  9 omega   79.00  157.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  111.0000  150.0000 78

 10 omega   11.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506   77.0000  150.0000 105

 11 omega   11.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506   57.0000  150.0000 42

 12 omega    7.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9506   77.0000   30.0000 109

 13 omega  -97.00  -62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -61.0000  -90.0000 35

 14 omega  -68.00  -22.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000   30.0000  -90.0000 46

 15 omega -156.00 -130.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -83.0000  -61.0000  -90.0000 26

 16 omega   36.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 30

 17 omega   44.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 31

 18 omega   46.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 29

 19 omega   44.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 42

 20 omega   88.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000   60.0000 28

 21 omega   54.00  111.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000  -30.0000 57

 22 omega   38.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 25

 23 omega   54.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -111.0000 -180.0000 55

 24 omega   34.00  157.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000 -180.0000 123

 25 omega   39.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 26

 26 omega   58.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -120.0000 28

 27 omega   48.00  109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000 -150.0000 61

 28 omega   44.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 25

 29 omega   38.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 27

 30 omega   39.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 26

 31 omega   39.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -30.0000 47

 32 omega  113.00  139.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -30.0000 26

 33 omega   45.00   88.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -94.0000  120.0000 43

;
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0879905
_diffrn_orient_matrix_UB_12      0.0017586
_diffrn_orient_matrix_UB_13      0.0251158
_diffrn_orient_matrix_UB_21      0.1044311
_diffrn_orient_matrix_UB_22      0.0170085
_diffrn_orient_matrix_UB_23      -0.0208539
_diffrn_orient_matrix_UB_31      -0.0143857
_diffrn_orient_matrix_UB_32      0.1338748
_diffrn_orient_matrix_UB_33      0.0023054
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            53818
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         3.755
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.135
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
        (compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 4669 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         11426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+1.0457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                11158
_reflns_number_total             11426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc9b01903_si_002.cif
_cod_data_source_block           a20150172_138xx_tfs1
_cod_database_code               4515224