Chromophore-Radical Excited State Antiferromagnetic Exchange Controls the Sign of Photoinduced Ground State Spin Polarization
Kirk, Martin; Shultz, David; Hewitt, Patrick; Stasiw, Daniel; Chen, Ju; van der Est, Art; Chemical Science  (2021) –; doi:10.1039/D1SC02965G

data_1564607
_publ_section_title
;
 Chromophore-Radical Excited State Antiferromagnetic Exchange Controls the
 Sign of Photoinduced Ground State Spin Polarization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02965G
_journal_year                    2021
_chemical_formula_moiety         'C63 H75 B N8 O4 Zn [+solvent]'
_chemical_formula_sum            'C63 H75 B N8 O4 Zn'
_chemical_formula_weight         1084.49
_chemical_name_common            DES7-21
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-02 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.460(2)
_cell_angle_gamma                90
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_cell_length_b                   18.2789(7)
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_cell_measurement_theta_max      28.2443
_cell_measurement_theta_min      2.4035
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_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
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_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.600
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_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0866
_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^)+(0.0315P)^2^+25.0476P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
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_reflns_threshold_expression     'I > 2\s(I)'
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