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_1549105
_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 H53 O2 S4'
_chemical_formula_weight         694.06
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.615(6)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   8.8413(15)
_cell_length_b                   22.709(3)
_cell_length_c                   27.979(5)
_cell_measurement_reflns_used    463
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      1.7
_cell_volume                     5599.3(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2135
_diffrn_reflns_av_unetI/netI     0.3625
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18591
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.139
_diffrn_reflns_theta_max         24.139
_diffrn_reflns_theta_min         1.156
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             2238
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.3332
_refine_ls_R_factor_gt           0.1312
_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^)+(0.1234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.3455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2769
_reflns_number_total             8853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma8b00176_si_004.cif
_cod_data_source_block           b12062016_0m
_cod_depositor_comments
'Adding full bibliography for 1549105--1549106.cif.'
_cod_database_code               1549105
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              58946
_shelx_hkl_checksum              29050