fs-ps Exciton dynamics in a stretched tetraphenylsquaraine polymer
Schreck, Maximilian Hubert; Breitschwerdt, Lena; Marciniak, Henning; Holzapfel, Marco; Schmidt, David; Wuerthner, Frank; Lambert, Christoph; Physical Chemistry Chemical Physics  (2019) –; doi:10.1039/C9CP02900A

data_7232988
_publ_section_title
;
 fs-ps Exciton dynamics in a stretched tetraphenylsquaraine polymer
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/C9CP02900A
_journal_year                    2019
_chemical_formula_moiety         'C61 H54 Br2 N4 O, 1.713 (C H2 Cl2)'
_chemical_formula_sum            'C62.71 H57.43 Br2 Cl3.43 N4 O'
_chemical_formula_weight         1164.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8074(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3578(5)
_cell_length_b                   19.6171(8)
_cell_length_c                   24.1612(9)
_cell_measurement_reflns_used    9162
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.29
_cell_measurement_theta_min      3.67
_cell_volume                     5844.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11929
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.341
_diffrn_reflns_theta_min         2.904
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    3.535
_exptl_absorpt_correction_T_max  0.753555
_exptl_absorpt_correction_T_min  0.568870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-TWINABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         11929
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0377P)^2^+13.6085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11586
_reflns_number_total             11929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp02900a2.cif
_cod_data_source_block           TP-SQB-2-Br2
_cod_database_code               7232988
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              68451
_shelx_hkl_checksum              8966