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_1572585
_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, C4 H10 N O2'
_chemical_formula_sum            'C15 H18 Cl2 N2 O2 Pt'
_chemical_formula_weight         524.30
_chemical_name_systematic        R-ABA.[Pt(ppy)Cl2]
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-19
_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                 103.6330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.74920(10)
_cell_length_b                   7.66790(10)
_cell_length_c                   16.92060(10)
_cell_measurement_reflns_used    16556
_cell_measurement_temperature    297.99(10)
_cell_measurement_theta_max      75.9400
_cell_measurement_theta_min      4.7050
_cell_volume                     1733.64(3)
_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      air
_diffrn_ambient_temperature      297.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_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     15.00  41.00   0.50    0.50    --    0.00  14.00  22.00   52
  2  \w     53.00  78.00   0.50    0.50    --  101.90 -14.00-148.00   50
  3  \w    120.00 145.00   0.50    0.50    --  101.90  14.00  22.00   50
  4  \w     68.00 111.00   0.50    0.50    --  101.90  14.00  22.00   86
  5  \w    -32.00   8.00   0.50    0.50    --    0.00  77.00  30.00   80
  6  \w    -38.00  20.00   0.50    0.50    --    0.00 -38.00-120.00  116
  7  \w    -34.00  -4.00   0.50    0.50    --    0.00  82.00  60.00   60
  8  \w    -29.00  34.00   0.50    0.50    --    0.00 -82.00-180.00  126
  9  \w     53.00  78.00   0.50    0.50    --    0.00  14.00  22.00   50
 10  \w    -70.00 -45.00   0.50    0.50    --    0.00 -38.00-120.00   50
 11  \w    -29.00  46.00   0.50    0.50    --    0.00  19.00 120.00  150
 12  \w    -48.00 -23.00   0.50    0.50    --    0.00 -14.00-148.00   50
 13  \w    -34.00  37.00   0.50    0.50    --    0.00  82.00 -30.00  142
 14  \w     20.00  45.00   0.50    0.50    --    0.00  77.00  30.00   50
 15  \w    154.00 180.00   0.50    0.50    --  101.90  70.00  79.57   52
 16  \w     71.00  96.00   0.50    0.50    --  101.90  70.00  79.57   50
 17  \w     77.00 103.00   0.50    0.50    --  101.90  53.00 137.38   52
 18  \w     71.00  96.00   0.50    0.50    --  101.90  71.00 155.14   50
 19  \w     71.00  96.00   0.50    0.50    --  101.90  19.00-150.00   50
 20  \w    163.00 188.00   0.50    0.50    --  101.90  57.00  60.00   50
 21  \w     12.00 127.00   0.50    0.50    --  101.90 -57.00  30.00  230
 22  \w    166.00 191.00   0.50    0.50    --  101.90  66.00 114.47   50
 23  \w    133.00 173.00   0.50    0.50    --  101.90  82.00  30.00   80
 24  \w     81.00 126.00   0.50    0.50    --  101.90  82.00  30.00   90
 25  \w     77.00 105.00   0.50    0.50    --  101.90  48.00 130.16   56
 26  \w     72.00  97.00   0.50    0.50    --  101.90  69.00 167.53   50
 27  \w     74.00 100.00   0.50    0.50    --  101.90  66.00 114.47   52
 28  \w     75.00 100.00   0.50    0.50    --  101.90  57.00  60.00   50
 29  \w     18.00  44.00   0.50    0.50    --  101.90 -57.00  60.00   52
 30  \w     89.00 128.00   0.50    0.50    --  101.90 -57.00  60.00   78
 31  \w     75.00 101.00   0.50    0.50    --  101.90  60.00  80.27   52
 32  \w     84.00 110.00   0.50    0.50    --  101.90  38.00-180.00   52
 33  \w     78.00 104.00   0.50    0.50    --  101.90  47.00  59.41   52
 34  \w     92.00 190.00   0.50    0.50    --  101.90  38.00  90.00  196
 35  \w    127.00 174.00   0.50    0.50    --  101.90  43.00  60.04   94
 36  \w     75.00 102.00   0.50    0.50    --  101.90  57.00 150.00   54
 37  \w     82.00 108.00   0.50    0.50    --  101.90  49.00 108.09   52
 38  \w     75.00 100.00   0.50    0.50    --  101.90  57.00 120.00   50
 39  \w     77.00 102.00   0.50    0.50    --  101.90  53.00  87.91   50
 40  \w     76.00 102.00   0.50    0.50    --  101.90  77.00-180.00   52
 41  \w     77.00 103.00   0.50    0.50    --  101.90  77.00 120.00   52
 42  \w     75.00 101.00   0.50    0.50    --  101.90  57.00-180.00   52
 43  \w     78.00 116.00   0.50    0.50    --  101.90  43.00  60.04   76
 44  \w     75.00 101.00   0.50    0.50    --  101.90  57.00  90.00   52
 45  \w     76.00 102.00   0.50    0.50    --  101.90  57.00  30.00   52
 46  \w     78.00 130.00   0.50    0.50    --  101.90  38.00  30.00  104
 47  \w     76.00 102.00   0.50    0.50    --  101.90  77.00  30.00   52
 48  \w     76.00 102.00   0.50    0.50    --  101.90 -57.00 -30.00   52
 49  \w     80.00 105.00   0.50    0.50    --  101.90  65.00  88.09   50
 50  \w     69.00  95.00   0.50    0.50    --  101.90  19.00-180.00   52
 51  \w     25.00 128.00   0.50    0.50    --  101.90 -82.00  30.00  206
 52  \w     89.00 114.00   0.50    0.50    --  101.90  19.00 150.00   50
;
_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      0.1117969000
_diffrn_orient_matrix_UB_12      -0.0168407000
_diffrn_orient_matrix_UB_13      0.0003545000
_diffrn_orient_matrix_UB_21      -0.0249100000
_diffrn_orient_matrix_UB_22      0.0322737000
_diffrn_orient_matrix_UB_23      -0.0924890000
_diffrn_orient_matrix_UB_31      0.0135573000
_diffrn_orient_matrix_UB_32      0.1974675000
_diffrn_orient_matrix_UB_33      0.0150521000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.151
_diffrn_reflns_theta_min         4.731
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    18.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00088
_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 green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       cube
_exptl_crystal_F_000             1000
_exptl_crystal_preparation
'ABACl and Pt dimers stirred at room temperature in chloroform.'
_exptl_crystal_recrystallization_method 'slowly evaperate'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.786
_refine_diff_density_min         -2.222
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6667
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0390
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                6026
_reflns_number_total             6667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01105h2.cif
_cod_data_source_block           rjj_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1572585--1572591.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1572585
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.95(2)
 0.05(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C015(H015)
3.b Secondary CH2 refined with riding coordinates:
 C00L(H00g,H00h), C00Q(H00l,H00m)
3.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00F(H00F), C00K(H00K), C00N(H00N), C00O(H00O),
 C00P(H00P), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C11(H11)
3.d Idealised Me refined as rotating group:
 C00G(H00b,H00c,H00d), C016(H01a,H01b,H01c), N017(H01d,H01e,H01f), N8(H8a,H8b,
 H8c)
3.e Idealised tetrahedral OH refined as rotating group:
 O00D(H00j), O00R(H00R)
;
_shelx_res_checksum              22490
_shelx_hkl_checksum              72927
_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 1100.521
_oxdiff_exptl_absorpt_empirical_full_min 0.482