π-Face strapped monomers enable self-stabilized hyperbranched π-conjugated polymer particles
Mohanan, Manikandan; Zhang, Xinran; Gavvalapalli, Nagarjuna; Polymer Chemistry 15 (2024) 422–430; doi:10.1039/D3PY01158E

data_1570768
_publ_section_title
;
 \p-Face strapped monomers enable self-stabilized hyperbranched
 \p-conjugated polymer particles
;
_journal_issue                   5
_journal_name_full               'Polymer Chemistry'
_journal_page_first              422
_journal_page_last               430
_journal_paper_doi               10.1039/D3PY01158E
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C44 H50 O2 S4'
_chemical_formula_sum            'C44 H50 O2 S4'
_chemical_formula_weight         739.08
_chemical_name_common            'Diadamantanocyclophane dialdehyde (DADA)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-05-29 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                85.106(2)
_cell_angle_beta                 77.072(2)
_cell_angle_gamma                78.794(2)
_cell_formula_units_Z            3
_cell_length_a                   9.6958(3)
_cell_length_b                   17.1453(5)
_cell_length_c                   18.5627(6)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.25
_cell_volume                     2947.43(16)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1494
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89166
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_min         2.191
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.99415
_exptl_absorpt_correction_T_min  0.94680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0560P)^2^+2.5754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6870
_reflns_number_total             10864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3py01158e2.cif
_cod_data_source_block           b19183_a_sq
_cod_depositor_comments          'Adding full bibliography for 1570768.cif.'
_cod_database_code               1570768
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              70093
_shelx_fab_checksum              41950