Highly stable polysulfone anion exchange membranes incorporated with bulky alkyl substituted guanidinium cations
Xue, Boxin; Wang, Fen; Zheng, Jifu; Li, Shenghai; Zhang, Suobo; Molecular Systems Design & Engineering 4 (2019) 1039–; doi:10.1039/C9ME00064J

data_1554631
_publ_section_title
;
 Highly stable polysulfone anion exchange membranes incorporated with
 bulky alkyl substituted guanidinium cations
;
_journal_issue                   5
_journal_name_full               'Molecular Systems Design &amp; Engineering'
_journal_page_first              1039
_journal_paper_doi               10.1039/C9ME00064J
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C13 H28 Cl N3 O2'
_chemical_formula_weight         293.83
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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
;
2019-05-24 deposited with the CCDC.	2019-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.318(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9771(9)
_cell_length_b                   18.0751(17)
_cell_length_c                   8.9806(8)
_cell_measurement_temperature    273(2)
_cell_volume                     1569.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4402
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.247
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+1.2245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                1358
_reflns_number_total             1602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9me00064j2.cif
_cod_data_source_block           z
_cod_database_code               1554631