Main-Chain Zwitterionic Supramolecular Polymers Derived fromN-Heterocyclic Carbene‒Carbodiimide (NHC‒CDI) Adducts
Gallagher, Nolan M.; Zhukhovitskiy, Aleksandr V.; Nguyen, Hung V.-T.; Johnson, Jeremiah A.; Macromolecules 51 (2018) 3006–; doi:10.1021/acs.macromol.8b00579

data_1552821
_publ_section_title
;
 Main-Chain Zwitterionic Supramolecular Polymers Derived
 fromN-Heterocyclic Carbene--Carbodiimide (NHC--CDI) Adducts
;
_journal_issue                   8
_journal_name_full               Macromolecules
_journal_page_first              3006
_journal_paper_doi               10.1021/acs.macromol.8b00579
_journal_volume                  51
_journal_year                    2018
_chemical_formula_sum            'C76.5 H87 Cl3 N8'
_chemical_formula_weight         1224.89
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.736(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7870(6)
_cell_length_b                   23.4658(9)
_cell_length_c                   23.0659(10)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.11
_cell_measurement_theta_min      2.70
_cell_volume                     6873.3(5)
_computing_cell_refinement       'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_data_collection       'APEX3 v2017.3.0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT 8.38A (Bruker-AXS, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon2 CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.557
_diffrn_reflns_theta_min         3.480
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.753302
_exptl_absorpt_correction_T_min  0.482874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1136
_refine_ls_number_reflns         13554
_refine_ls_number_restraints     2117
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0854
_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^)+(0.1588P)^2^+6.7638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11785
_reflns_number_total             13554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b00579_si_002.cif
_cod_data_source_block           P17033_t5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C76.50 H87 Cl3 N8'
_cod_database_code               1552821
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              51341
_shelx_hkl_checksum              25009