Biscoumarin-containing acenes as stable organic semiconductors for photocatalytic oxygen reduction to hydrogen peroxide
Węcławski, Marek K.; Jakešová, Marie; Charyton, Martyna; Demitri, Nicola; Koszarna, Beata; Oppelt, Kerstin; Sariciftci, Serdar; Gryko, Daniel T.; Głowacki, Eric Daniel; J. Mater. Chem. A 5 (2017) 20780–; doi:10.1039/C7TA05882A

data_7236621
_publ_section_title
;
 Biscoumarin-containing acenes as stable organic semiconductors for
 photocatalytic oxygen reduction to hydrogen peroxide
;
_journal_issue                   39
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              20780
_journal_paper_doi               10.1039/C7TA05882A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C38 H16 O4'
_chemical_formula_sum            'C38 H16 O4'
_chemical_formula_weight         536.51
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-07 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.87(3)
_cell_angle_beta                 91.46(3)
_cell_angle_gamma                93.89(3)
_cell_formula_units_Z            3
_cell_length_a                   3.839(1)
_cell_length_b                   16.867(3)
_cell_length_c                   26.618(5)
_cell_measurement_reflns_used    490
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.084
_cell_measurement_theta_min      0.755
_cell_volume                     1716.7(6)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2013)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            49313
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.084
_diffrn_reflns_theta_min         0.755
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.079
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         9424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0931P)^2^+0.4106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7656
_reflns_number_total             9424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta05882a2.cif
_cod_data_source_block           10at298K
_cod_database_code               7236621
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.999