Optically active cofacial ABCD-Pt(II)-porphyrin dimer exhibits bright circularly polarized phosphorescence.
Inoue, Ryo; Kobayashi, Mayu; Morisaki, Yasuhiro; Chemical communications (Cambridge, England) 61 (2025) 957–960; doi:10.1039/d4cc05684a

data_7134053
_publ_section_title
;
 Optically active cofacial ABCD-Pt(II)-porphyrin dimer exhibits bright
 circularly polarized phosphorescence.
;
_journal_issue                   5
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              957
_journal_page_last               960
_journal_paper_doi               10.1039/d4cc05684a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C78 H58 N8 O2 Pt2'
_chemical_formula_sum            'C78 H58 N8 O2 Pt2'
_chemical_formula_weight         1529.50
_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     iterative
_audit_creation_date             2024-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-03 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                71.885(2)
_cell_angle_beta                 72.120(2)
_cell_angle_gamma                77.570(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5446(3)
_cell_length_b                   17.1268(5)
_cell_length_c                   17.3718(5)
_cell_measurement_reflns_used    10207
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5640
_cell_measurement_theta_min      1.8650
_cell_volume                     3079.51(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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   -107.00  73.00   0.50    8.00    --  -17.00  45.00 220.00  360
  2  \w    -52.50  66.50   0.50    8.00    --  -17.00  45.00 140.00  238
  3  \w     -3.50  49.00   0.50    8.00    --  -17.00  45.00  60.00  105
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0289679000
_diffrn_orient_matrix_UB_12      0.0410873000
_diffrn_orient_matrix_UB_13      -0.0006809000
_diffrn_orient_matrix_UB_21      -0.0517078000
_diffrn_orient_matrix_UB_22      -0.0156353000
_diffrn_orient_matrix_UB_23      0.0313461000
_diffrn_orient_matrix_UB_31      0.0270053000
_diffrn_orient_matrix_UB_32      0.0000952000
_diffrn_orient_matrix_UB_33      0.0315417000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21430
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.870
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       needle
_exptl_crystal_F_000             1508
_exptl_crystal_preparation       CH2Cl2/CH3CN
_exptl_crystal_recrystallization_method CH2Cl2/CH3CN
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.836
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         11090
_refine_ls_number_restraints     356
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0730P)^2^+1.6108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7719
_reflns_number_total             11090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05684a2.cif
_cod_data_source_block           20231122-pordimer-f1
_cod_depositor_comments
'Adding full bibliography for 7134050--7134053.cif.'
_cod_database_code               7134053
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C78H58N8O2Pt2
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.339
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C80 \\sim C14-C80A
 with sigma of 0.02
 C77-C80 \\sim C77A-C80A
 with sigma of 0.02
 C14-C77 \\sim C14-C77A
 with sigma of 0.04
 C80-C6 \\sim C80A-C6A
 with sigma of 0.02
 C14-C6 \\sim C14-C6A
 with sigma of 0.04
 C77-C2 \\sim C77A-C2A
 with sigma of 0.02
 C80-C2 \\sim C80A-C2A
 with sigma of 0.04
 C80-C12 \\sim C80A-C12A
 with sigma of 0.04
 C87-C2 \\sim C87A-C2A
 with sigma of 0.02
 C87-O7 \\sim C87A-O7A
 with sigma of 0.02
 C87-C12 \\sim C87A-C12A
 with sigma of 0.02
 C6-C12 \\sim C6A-C12A
 with sigma of 0.02
 O7-C3 \\sim O7A-C3A
 with sigma of 0.02
 C77-C87 \\sim C77A-C87A
 with sigma of 0.04
 C77-C6 \\sim C77A-C6A
 with sigma of 0.04
 C87-C6 \\sim C87A-C6A
 with sigma of 0.04
 C87-C3 \\sim C87A-C3A
 with sigma of 0.04
 C2-O7 \\sim C2A-O7A
 with sigma of 0.04
 C2-C12 \\sim C2A-C12A
 with sigma of 0.04
 O7-C12 \\sim O7A-C12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C77 \\sim C80 \\sim C87 \\sim C2 \\sim C6 \\sim O7 \\sim C12 \\sim C3 \\sim
C77A \\sim C87A \\sim C2A \\sim O7A \\sim C12A \\sim C3A \\sim C6A \\sim C80A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C77) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C87A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C3A) \\sim Ueq,
Uanis(C6A) \\sim Ueq, Uanis(C80A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C80) = Uanis(C80A)
4. Others
 Sof(O7A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C80A)=Sof(C77A)=Sof(H77A)=
 Sof(C2A)=Sof(H2A)=Sof(C87A)=Sof(C12A)=Sof(H12A)=Sof(C6A)=Sof(H6A)=1-FVAR(1)
 Sof(C80)=Sof(C77)=Sof(H77)=Sof(C2)=Sof(H2)=Sof(C87)=Sof(C12)=Sof(H12)=Sof(C6)=
 Sof(H6)=Sof(O7)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C22(H22), C23(H23), C28(H28), C112(H112), C117(H117), C114(H114),
 C35(H35), C38(H38), C39(H39), C41(H41), C49(H49), C50(H50), C116(H116),
 C54(H54), C55(H55), C56(H56), C113(H113), C61(H61), C62(H62), C64(H64),
 C68(H68), C69(H69), C70(H70), C74(H74), C75(H75), C77(H77), C2(H2), C12(H12),
 C6(H6), C104(H104), C11(H11), C4(H4), C7(H7), C77A(H77A), C2A(H2A), C12A(H12A),
  C6A(H6A)
5.b Fitted hexagon refined as free rotating group:
 C80(C77,C2,C87,C12,C6), C80A(C77A,C2A,C87A,C12A,C6A)
5.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C81(H81A,H81B,H81C), C90(H90A,H90B,H90C), C100(H10A,H10B,
 H10C), C110(H11A,H11B,H11C), C10(H10D,H10E,H10F), C1(H1A,H1B,H1C), C3(H3A,H3B,
 H3C), C3A(H3AA,H3AB,H3AC)
;
_shelx_res_checksum              41745
_shelx_hkl_checksum              1012
_olex2_exptl_crystal_mounting_method fiber
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.760