Supramolecular hydrogels prepared from fluorescent alkyl pyridinium acrylamide monomers and CB[8]
Whitaker, Daniel J.; Huang, Zehuan; Longbottom, Brooke W.; Sala, Renata L.; Wu, Guanglu; Scherman, Oren A.; Polymer Chemistry 12 (2021) 519–525; doi:10.1039/D0PY01374A

data_1559811
_publ_section_title
;
 Supramolecular hydrogels prepared from fluorescent alkyl pyridinium
 acrylamide monomers and CB[8]
;
_journal_issue                   4
_journal_name_full               'Polymer Chemistry'
_journal_page_first              519
_journal_page_last               525
_journal_paper_doi               10.1039/D0PY01374A
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C17 H19 N2 O +, F6 P -'
_chemical_formula_sum            'C17 H19 F6 N2 O P'
_chemical_formula_weight         412.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-05-01 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.9510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.6008(9)
_cell_length_b                   7.0486(2)
_cell_length_c                   21.7397(7)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.63
_cell_measurement_theta_min      4.49
_cell_volume                     3556.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.778
_diffrn_reflns_theta_max         66.778
_diffrn_reflns_theta_min         3.809
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0741P)^2^+5.0790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5327
_reflns_number_total             6314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0py01374a2.cif
_cod_data_source_block           SC_B1_0027
_cod_depositor_comments          'Adding full bibliography for 1559811.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559811
_cambridge_user_name             'Dan Whitaker'
_cambridge_user_crsid            djw212
_cambridge_supervisor_name       'Oren Scherman'
_cambridge_supervisor_crsid      oas23
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             PhpyprAm
_cambridge_data_id               SC_B1_0027
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              73704