Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to biradical ground states through (hetero-)aromatic linkers.
Rausch, Rodger; Röhr, Merle I S; Schmidt, David; Krummenacher, Ivo; Braunschweig, Holger; Würthner, Frank; Chemical science 12 (2020) 793–802; doi:10.1039/d0sc05475e

data_1559612
_publ_section_title
;
 Tuning phenoxyl-substituted diketopyrrolopyrroles from quinoidal to
 biradical ground states through (hetero-)aromatic linkers.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              793
_journal_page_last               802
_journal_paper_doi               10.1039/d0sc05475e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C62 H84 N2 O4'
_chemical_formula_sum            'C62 H84 N2 O4'
_chemical_formula_weight         921.31
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                118.5760(10)
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_cell_length_b                   12.6226(5)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      4.05
_cell_volume                     1339.49(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20630
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_diffrn_reflns_theta_min         4.054
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_exptl_absorpt_coefficient_mu    0.537
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_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            orange
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.6920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4904
_reflns_number_total             5260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05475e2.cif
_cod_data_source_block           DPP1
_cod_depositor_comments
;Adding full bibliography for 1559612--1559613.cif.

 Adding full bibliography for 1559612--1559613.cif.
;
_cod_database_code               1559612
_shelx_shelxl_version_number     2014/7
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