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_7134051
_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         'C42 H32 N4 O Pt'
_chemical_formula_sum            'C42 H32 N4 O Pt'
_chemical_formula_weight         803.80
_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             2024-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-06 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                111.170(4)
_cell_angle_beta                 93.759(3)
_cell_angle_gamma                106.032(4)
_cell_formula_units_Z            4
_cell_length_a                   10.1467(5)
_cell_length_b                   17.0883(8)
_cell_length_c                   21.2534(7)
_cell_measurement_reflns_used    8443
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0860
_cell_measurement_theta_min      2.0210
_cell_volume                     3246.1(3)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_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   -110.00  70.00   0.50   25.00    --  -20.00  45.00   0.00  360
  2  \w   -110.00  70.00   0.50   25.00    --  -20.00  45.00  90.00  360
;
_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      -0.0194439000
_diffrn_orient_matrix_UB_12      0.0352169000
_diffrn_orient_matrix_UB_13      -0.0035422000
_diffrn_orient_matrix_UB_21      0.0104327000
_diffrn_orient_matrix_UB_22      0.0216905000
_diffrn_orient_matrix_UB_23      0.0362335000
_diffrn_orient_matrix_UB_31      0.0706364000
_diffrn_orient_matrix_UB_32      0.0223646000
_diffrn_orient_matrix_UB_33      0.0007090000
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23877
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.008
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87246
_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 light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_preparation       CH2Cl2/MeOH
_exptl_crystal_recrystallization_method CH2Cl2/MeOH
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.560
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         12530
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0421P)^2^+13.9360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1212
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8815
_reflns_number_total             12530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05684a2.cif
_cod_data_source_block           20221125-abch-
_cod_depositor_comments
'Adding full bibliography for 7134050--7134053.cif.'
_cod_database_code               7134051
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C42H32N4O1Pt1
_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. Rigid bond restraints
 C011, C00I, C00G, C00Z, C00Q, N006, C00L, C00C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C00L \\sim C00Q \\sim N006 \\sim C00Z \\sim C00G \\sim C00I \\sim C011 \\sim
C00C: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
C00I \\sim N006 \\sim C00G \\sim C00Z \\sim C00Q: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(C00Q) \\sim Ueq, Uanis(N006) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00Q) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00G(H00G), C00J(H00J), C00N(H00N), C00O(H00O),
 C00T(H00T), C00Z(H00Z), C010(H010), C012(H012), C014(H014), C016(H016),
 C01A(H01A), C01E(H01M), C01G(H01G), C01I(H01I), C01K(H01O), C01M(H01P),
 C01N(H01N), C01R(H01R), C01S(H01S), C01U(H01U), C01V(H01V), C01X(H01X),
 C01Y(H01Y), C01Z(H01Z), C020(H020), C022(H022), C023(H023), C025(H025),
 C026(H026), C027(H027), C028(H028), C02A(H02A), C02B(H02N), C02E(H02O),
 C02I(H02I), C02J(H02J), C02M(H02M), C02N(H02P)
4.b Idealised Me refined as rotating group:
 C00X(H00A,H00B,H00C), C01C(H01B,H01C,H01D), C01H(H01E,H01F,H01H), C01W(H01J,
 H01K,H01L), C021(H02E,H02F,H02G), C029(H02H,H02K,H02L), C02L(H02B,H02C,H02D),
 C02O(H02Q,H02R,H02S)
;
_shelx_res_checksum              39039
_shelx_hkl_checksum              87083
_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 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.843