Effects of Side-Chain Topology on Aggregation of Conjugated Polymers
McDearmon, Brenden; Lim, Eunhee; Lee, In-Hwan; Kozycz, Lisa M.; O’Hara, Kathryn; Robledo, P. Isaac; Venkatesan, Naveen R.; Chabinyc, Michael L.; Hawker, Craig J.; Macromolecules 51 (2018) 2580–; doi:10.1021/acs.macromol.8b00176

data_1552832
_publ_section_title
;
 Effects of Side-Chain Topology on Aggregation of Conjugated Polymers
;
_journal_issue                   7
_journal_name_full               Macromolecules
_journal_page_first              2580
_journal_paper_doi               10.1021/acs.macromol.8b00176
_journal_volume                  51
_journal_year                    2018
_chemical_formula_sum            'C40 H52 O2 S4'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_angle_alpha                90
_cell_angle_beta                 105.131(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.877(8)
_cell_length_b                   12.227(7)
_cell_length_c                   21.508(9)
_cell_measurement_reflns_used    1541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      1.9
_cell_volume                     3777(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.5175
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_number            5670
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        23.887
_diffrn_reflns_theta_max         23.887
_diffrn_reflns_theta_min         1.499
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.3521
_refine_ls_R_factor_gt           0.1392
_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^)+(0.1544P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3096
_refine_ls_wR_factor_ref         0.3677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1905
_reflns_number_total             5670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b00176_si_002.cif
_cod_data_source_block           twin4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552832
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              89392
_shelx_hkl_checksum              16109