Enantiopure cycloplatinated pentahelicenic N-heterocyclic carbenic complexes that display long-lived circularly polarized phosphorescence.
Kundu, Debsouri; Del Rio, Natalia; Cordier, Marie; Vanthuyne, Nicolas; Puttock, Emma V. Victoria; Meskers, Stefan C. J.; Williams, Gareth; Srebro-Hooper, Monika; Crassous, Jeanne; Dalton Transactions  (2023) –; doi:10.1039/D3DT00577A

data_7712814
_publ_section_title
;
 Enantiopure cycloplatinated pentahelicenic N-heterocyclic carbenic
 complexes that display long-lived circularly polarized phosphorescence.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00577A
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C43 H32 Cl2 N2 O3 Pt'
_chemical_formula_sum            'C43 H32 Cl2 N2 O3 Pt'
_chemical_formula_weight         890.69
_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
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-09-13 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                77.079(2)
_cell_angle_beta                 73.709(2)
_cell_angle_gamma                85.307(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1129(8)
_cell_length_b                   13.0517(10)
_cell_length_c                   13.8906(9)
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.0711
_cell_measurement_theta_min      2.2527
_cell_measurement_wavelength     0.710730
_cell_volume                     1714.9(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      -0.0556363
_diffrn_orient_matrix_UB_12      0.0585520
_diffrn_orient_matrix_UB_13      -0.0306191
_diffrn_orient_matrix_UB_21      -0.0863954
_diffrn_orient_matrix_UB_22      -0.0321349
_diffrn_orient_matrix_UB_23      0.0488736
_diffrn_orient_matrix_UB_31      0.0076174
_diffrn_orient_matrix_UB_32      0.0414847
_diffrn_orient_matrix_UB_33      0.0505783
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23231
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.614
_exptl_absorpt_coefficient_mu    4.293
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                6811
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt00577a2.cif
_cod_data_source_block           DK134
_cod_database_code               7712814
_shelx_res_checksum              92717