Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(<i>p</i>-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory.
Usta, Hakan; Cosut, Bunyemin; Alkan, Fahri; The journal of physical chemistry. B 125 (2021) 11717–11731; doi:10.1021/acs.jpcb.1c07165

data_1565114
_publ_section_title
;
 Understanding and Tailoring Excited State Properties in
 Solution-Processable Oligo(<i>p</i>-phenyleneethynylene)s: Highly
 Fluorescent Hybridized Local and Charge Transfer Character via Experiment
 and Theory.
;
_journal_issue                   42
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11717
_journal_page_last               11731
_journal_paper_doi               10.1021/acs.jpcb.1c07165
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C74 H71 N2 O2'
_chemical_formula_sum            'C74 H71 N2 O2'
_chemical_formula_weight         1020.32
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                89.272(4)
_cell_angle_beta                 83.728(4)
_cell_angle_gamma                78.417(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1344(15)
_cell_length_b                   11.8720(18)
_cell_length_c                   24.645(3)
_cell_measurement_reflns_used    3555
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      2.31
_cell_volume                     2887.3(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34361
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.068
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_min         1.663
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0781
_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^)+(0.0616P)^2^+2.3791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5122
_reflns_number_total             10208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c07165_si_002.cif
_cod_data_source_block           21gtu201_bc_806_0m
_cod_database_code               1565114
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H33C), C42(H42)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C39(H39A,
 H39B), C41(H41A,H41B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C28(H28), C32(H32), C43(H43), C52(H52), C53(H53), C54(H54),
 C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C65(H65), C66(H66),
  C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74)
2.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C48(H48A,H48B,
 H48C)
;
_shelx_res_checksum              52135
_shelx_hkl_checksum              59008
_olex2_submission_special_instructions 'No special instructions were received'