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_1572589
_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        S-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             2024-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.556(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7103(4)
_cell_length_b                   7.5618(3)
_cell_length_c                   16.8169(6)
_cell_measurement_reflns_used    6162
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      75.7050
_cell_measurement_theta_min      4.7220
_cell_volume                     1694.91(11)
_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 2014/5 (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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    -31.00  46.00   0.50    0.52    --    0.00  77.00  60.00  154
  2  \w    -89.00 -37.00   0.50    0.52    --    0.00 -19.00  60.00  104
  3  \w     -8.00  21.00   0.50    0.52    --    0.00 -82.00-120.00   58
  4  \w    -88.00 -28.00   0.50    0.52    --    0.00 -38.00   0.00  120
  5  \w     -5.00  23.00   0.50    0.52    --    0.00 -38.00   0.00   56
  6  \w     13.00  38.00   0.50    0.52    --    0.00  82.00-150.00   50
  7  \w    -33.00   5.00   0.50    0.52    --    0.00  82.00-150.00   76
  8  \w     83.00 183.00   0.50    2.07    --  101.90  57.00  90.00  200
  9  \w     69.00 189.00   0.50    2.07    --  101.90  19.00  30.00  240
 10  \w     13.00  46.00   0.50    2.07    --  101.90 -19.00  30.00   66
 11  \w     78.00 135.00   0.50    2.07    --  101.90  57.00  30.00  114
 12  \w     82.00 110.00   0.50    2.07    --  101.90  82.00 -30.00   56
 13  \w     75.00 155.00   0.50    2.07    --  101.90  77.00-150.00  160
 14  \w    161.00 188.00   0.50    2.07    --  101.90  77.00-150.00   54
 15  \w     24.00 124.00   0.50    2.07    --  101.90 -19.00 -90.00  200
 16  \w     69.00 179.00   0.50    2.07    --  101.90  19.00-180.00  220
 17  \w     13.00 112.00   0.50    2.07    --  101.90 -38.00-180.00  198
 18  \w     63.00 118.00   0.50    2.07    --  101.90 -19.00  30.00  110
 19  \w    150.00 175.00   0.50    2.07    --  101.90  38.00 -30.00   50
 20  \w     18.00 133.00   0.50    2.07    --  101.90 -77.00 -60.00  230
;
_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      0.0364296000
_diffrn_orient_matrix_UB_12      0.1774861000
_diffrn_orient_matrix_UB_13      0.0415547000
_diffrn_orient_matrix_UB_21      -0.0953435000
_diffrn_orient_matrix_UB_22      0.0110948000
_diffrn_orient_matrix_UB_23      0.0333708000
_diffrn_orient_matrix_UB_31      0.0543243000
_diffrn_orient_matrix_UB_32      -0.0993842000
_diffrn_orient_matrix_UB_33      0.0776810000
_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  0.0645
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14386
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         4.747
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    18.454
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19675
_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    2.055
_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         2.198
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details
;
 Flack x determined using 2167 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0602P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                5117
_reflns_number_total             5933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01105h2.cif
_cod_data_source_block           rjj_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1572585--1572591.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1572589
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.260
_shelx_estimated_absorpt_t_min   0.072
_olex2_refinement_description
;
1. 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
2. Uiso/Uaniso restraints and constraints
Uanis(C00N) \\sim Ueq, Uanis(C011) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00N) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C00Z(H00Z), C011(H011)
3.b Secondary CH2 refined with riding coordinates:
 C00S(H00U,H00V), C00U(H00D,H00E)
3.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C015(H015), C017(H017), C00T(H00T), C00A(H00A), C00G(H00G),
 C00R(H00R), C00B(H00B), C014(H014), C00H(H00H), C016(H016), C00Q(H00Q),
 C00F(H00F), C013(H013), C00C(H00C), C00L(H00L)
3.d Fitted hexagon refined as free rotating group:
 N008(C00W,C015,C017,C00T,C00X), C00A(C00G,C00R,C00E,N00D,C00B), C00M(C009,
 C014,C00H,C016,C00Q), C00N(C00V,C00F,C013,C00C,C00L)
3.e Tetrahedral OH refined with riding coordinates:
 O00P(H00P)
3.f Idealised Me refined as rotating group:
 C00I(H00I,H00J,H00K), N00O(H00N,H00O,H00S), N012(H01A,H01B,H01C), C018(H01D,
 H01E,H01F)
3.g Idealised tetrahedral OH refined as rotating group:
 O00J(H00M)
;
_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 4.073
_oxdiff_exptl_absorpt_empirical_full_min 0.491