Simultaneous, Synergistic Control of Ion Exchange Capacity and Cross-Linking of Sterically-Protected Poly(benzimidazolium)s
Weissbach, Thomas; Wright, Andrew G.; Peckham, Timothy J.; Sadeghi Alavijeh, Alireza; Pan, Vivian; Kjeang, Erik; Holdcroft, Steven; Chemistry of Materials 28 (2016) 8060–; doi:10.1021/acs.chemmater.6b03902

data_4003324
_publ_section_title
;
 Simultaneous, Synergistic Control of Ion Exchange Capacity and
 Cross-Linking of Sterically-Protected Poly(benzimidazolium)s
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8060
_journal_paper_doi               10.1021/acs.chemmater.6b03902
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'C25 H27 N2 1+, I 1-, 0.50(H2 O)'
_chemical_formula_sum            'C25 H28 I N2 O0.5'
_chemical_formula_weight         491.39
_chemical_name_systematic
'2-mesityl-3-methyl-1-(4-methylbenzyl)-1H-benzimidazolium iodide hemihydrate'
_space_group_crystal_system      monoclinic
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.9670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.821(3)
_cell_length_b                   7.8463(7)
_cell_length_c                   16.1110(14)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.57
_cell_volume                     4584.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27191
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+4.7653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3637
_reflns_number_total             4202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b03902_si_002.cif
_cod_data_source_block           mo_AW_MesBzMeBimid_LS1_I_H2O_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C25 H28 I N2 O0.50'
_cod_database_code               4003324
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.848
_shelx_res_checksum              80946
_shelx_hkl_checksum              86428