Cationic Polyelectrolytes, Stable in 10 M KOHaq at 100 °C
Fan, Jiantao; Wright, Andrew G.; Britton, Benjamin; Weissbach, Thomas; Skalski, Thomas J. G.; Ward, Jonathan; Peckham, Timothy J.; Holdcroft, Steven; ACS Macro Letters 6 (2017) 1089–; doi:10.1021/acsmacrolett.7b00679

data_4516808
_publ_section_title
;
 Cationic Polyelectrolytes, Stable in 10 M KOHaq at 100 \%C
;
_journal_issue                   10
_journal_name_full               'ACS Macro Letters'
_journal_page_first              1089
_journal_paper_doi               10.1021/acsmacrolett.7b00679
_journal_volume                  6
_journal_year                    2017
_chemical_formula_sum            'C26 H29 I N2 O'
_chemical_formula_weight         512.41
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8965(5)
_cell_length_b                   8.8965(5)
_cell_length_c                   30.3964(18)
_cell_measurement_reflns_used    8285
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.30
_cell_measurement_theta_min      4.97
_cell_volume                     2405.8(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10076
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.295
_diffrn_reflns_theta_max         67.295
_diffrn_reflns_theta_min         4.971
_exptl_absorpt_coefficient_mu    10.592
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.014(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1205P)^2^+4.1086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                3988
_reflns_number_total             4067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mz7b00679_si_002.cif
_cod_data_source_block           cu_MDMDPIm_I_H2O_2nd_0m_a
_cod_original_cell_volume        2405.8(3)
_cod_database_code               4516808
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.148
_shelx_estimated_absorpt_t_max   0.238
_shelx_res_checksum              11366
_shelx_hkl_checksum              87392