Tuning the circularly polarized phosphorescence of platinum(II) complexes through a chiral cation strategy.
Ren, Jiajia; He, Tengfei; Lu, Haolin; Wang, Hebin; Shao, Tianyin; Wang, Zhaoyu; Zhang, Yunxin; Gull, Sehrish; Chi, Yun; Zhong, Yu-Wu; Chen, Yongsheng; Long, Guankui; Materials horizons 11 (2024) 6089–6097; doi:10.1039/d4mh01105h

data_1572587
_publ_section_title
;
 Tuning the circularly polarized phosphorescence of platinum(II) complexes
 through a chiral cation strategy.
;
_journal_issue                   23
_journal_name_full               'Materials horizons'
_journal_page_first              6089
_journal_page_last               6097
_journal_paper_doi               10.1039/d4mh01105h
_journal_volume                  11
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C11 H8 Cl2 N Pt, C8 H12 N'
_chemical_formula_sum            'C19 H20 Cl2 N2 Pt'
_chemical_formula_weight         542.36
_chemical_name_systematic        R-MBA.[Pt(ppy)Cl2]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2773(4)
_cell_length_b                   6.02850(10)
_cell_length_c                   13.0805(2)
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      75.9750
_cell_measurement_theta_min      3.7770
_cell_volume                     1835.55(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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    -71.00   9.00   0.50    0.61    --    0.00 -15.00 -81.00  160
  2  \w     56.00  81.00   0.50    2.43    --  101.90 -15.00 -81.00   50
  3  \w     80.00 142.00   0.50    2.43    --  101.90  15.00  88.00  124
  4  \w    -38.00  36.00   0.50    0.61    --    0.00 -82.00 -90.00  148
  5  \w     26.00 127.00   0.50    2.43    --  101.90 -38.00 -90.00  202
  6  \w     12.00 118.00   0.50    2.43    --  101.90 -77.00 120.00  212
  7  \w     39.00 123.00   0.50    2.43    --  101.90 -38.00-180.00  168
  8  \w     12.00 128.00   0.50    2.43    --  101.90 -57.00 120.00  232
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0522623000
_diffrn_orient_matrix_UB_12      0.1090516000
_diffrn_orient_matrix_UB_13      0.0209664000
_diffrn_orient_matrix_UB_21      0.0026718000
_diffrn_orient_matrix_UB_22      0.0378367000
_diffrn_orient_matrix_UB_23      -0.0626685000
_diffrn_orient_matrix_UB_31      -0.2501915000
_diffrn_orient_matrix_UB_32      0.0231700000
_diffrn_orient_matrix_UB_33      0.0038167000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7961
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.570
_diffrn_reflns_theta_max         66.570
_diffrn_reflns_theta_min         3.798
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    16.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1040
_exptl_crystal_preparation
'MBACl and Pt dimers stirred at room temperature in chloroform.'
_exptl_crystal_recrystallization_method
'Use chloroform solution to slowly evaperate.'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.087
_refine_diff_density_min         -2.260
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details
;
 Flack x determined using 1216 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0626P)^2^+5.0247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3038
_reflns_number_total             3196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01105h2.cif
_cod_data_source_block           rmba100
_cod_depositor_comments
'Adding full bibliography for 1572585--1572591.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1572587
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.281
_shelx_estimated_absorpt_t_min   0.080
_reflns_odcompleteness_completeness 98.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00D(H00e), C00H(H00H), C00I(H00I),
 C00O(H00O), C00Y(H00Y), C3(H3), C5(H5), C1(H1), C0AA(H0AA), C1AA(H1AA)
2.c Idealised Me refined as rotating group:
 N007(H00b,H00c,H00d), C00E(H00f,H00g,H00j)
;
_shelx_res_checksum              81571
_shelx_hkl_checksum              48173
_olex2_exptl_crystal_mounting_method Many.
_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 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.733