A stronger acceptor decreases the rates of charge transfer: ultrafast dynamics and on/off switching of charge separation in organometallic donor-bridge-acceptor systems.
Auty, Alexander J.; Scattergood, Paul A.; Keane, Theo; Cheng, Tao; Wu, Guanzhi; Carson, Heather; Shipp, James; Sadler, Andrew; Roseveare, Thomas; Sazanovich, Igor V.; Meijer, Anthony J. H. M.; Chekulaev, Dimitri; Elliot, Paul I. P.; Towrie, Mike; Weinstein, Julia A.; Chemical science 14 (2023) 11417–11428; doi:10.1039/d2sc06409j

data_1570016
_publ_section_title
;
 A stronger acceptor decreases the rates of charge transfer: ultrafast
 dynamics and on/off switching of charge separation in organometallic
 donor-bridge-acceptor systems.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              11417
_journal_page_last               11428
_journal_paper_doi               10.1039/d2sc06409j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C77 H105 N3 O4 P2 Pt S'
_chemical_formula_sum            'C77 H105 N3 O4 P2 Pt S'
_chemical_formula_weight         1425.72
_chemical_name_common            NDI-Pt-Ptz
_chemical_name_systematic        NDI-Pt-Ptz
_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             2017-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                71.675(4)
_cell_angle_beta                 89.523(4)
_cell_angle_gamma                88.863(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6512(8)
_cell_length_b                   19.5530(12)
_cell_length_c                   20.0708(7)
_cell_measurement_reflns_used    7961
_cell_measurement_temperature    100
_cell_measurement_theta_max      20.1720
_cell_measurement_theta_min      2.0130
_cell_volume                     3594.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -92.00  38.00   0.40    0.40    --   30.00  45.00 -80.00  325
  2  \f    -80.00  40.00   0.40    0.40  38.00  30.00  45.00    --   300
  3  \w    -92.00  38.00   0.40    0.40    --   30.00  45.00  40.00  325
  4  \f     40.00 160.00   0.40    0.40  38.00  30.00  45.00    --   300
  5  \w    -92.00  38.00   0.40    0.40    --   30.00  45.00 160.00  325
  6  \f    -90.00 150.00   0.40    0.40  38.00  30.00   0.00    --   600
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0069087000
_diffrn_orient_matrix_UB_12      -0.0038014000
_diffrn_orient_matrix_UB_13      0.0351663000
_diffrn_orient_matrix_UB_21      -0.0027105000
_diffrn_orient_matrix_UB_22      0.0369255000
_diffrn_orient_matrix_UB_23      -0.0078347000
_diffrn_orient_matrix_UB_31      -0.0710066000
_diffrn_orient_matrix_UB_32      -0.0003605000
_diffrn_orient_matrix_UB_33      -0.0030438000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1700
_diffrn_reflns_av_unetI/netI     0.1098
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22160
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        20.145
_diffrn_reflns_theta_max         20.145
_diffrn_reflns_theta_min         1.702
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.0085
_refine_diff_density_max         3.901
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     678
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.1078
_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^)+(0.1340P)^2^+146.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3157
_refine_ls_wR_factor_ref         0.3265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5392
_reflns_number_total             7084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06409j2.cif
_cod_data_source_block           2-ndi-pt-ptz
_cod_depositor_comments          'Adding full bibliography for 1570016.cif.'
_cod_database_code               1570016
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C77 H105 N3 O4 P2 Pt S'
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.805
_reflns_odcompleteness_completeness 68.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     22.50
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C41(H41A,H41B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C58(H58A,
 H58B), C59(H59A,H59B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C70(H70A,H70B),
  C71(H71A,H71B), C72(H72A,H72B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B)
2.b Me refined with riding coordinates:
 C77(H77A,H77B,H77C)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C16(H16), C36(H36), C37(H37), C39(H39), C40(H40), C43(H43),
 C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C57(H57B,H57A,H57C), C61(H61A,H61B,
 H61C), C65(H65A,H65B,H65C), C69(H69A,H69B,H69C), C73(H73A,H73B,H73C)
;
_shelx_res_checksum              42262
_olex2_exptl_crystal_mounting_method 'MiTegen Holder in Fomblin Y oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.159
_oxdiff_exptl_absorpt_empirical_full_min 0.472