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_1572586
_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             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                 103.6160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.73760(10)
_cell_length_b                   7.67280(10)
_cell_length_c                   16.9169(2)
_cell_measurement_reflns_used    11672
_cell_measurement_temperature    298.00(14)
_cell_measurement_theta_max      75.6160
_cell_measurement_theta_min      4.7100
_cell_volume                     1733.03(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      298.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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    -34.00  39.00   0.50    0.50    --    0.00  82.00  60.00  146
  2  \w    -34.00  26.00   0.50    0.50    --    0.00  82.00 -30.00  120
  3  \w     -3.00  23.00   0.50    0.50    --    0.00  82.00 -60.00   52
  4  \w    -27.00  38.00   0.50    0.50    --    0.00  82.00-150.00  130
  5  \w    -28.00  46.00   0.50    0.50    --    0.00  77.00 -90.00  148
  6  \w     45.00 124.00   0.50    1.44    --  101.30 -57.00 150.00  158
  7  \w     21.00 126.00   0.50    1.44    --  101.30 -82.00  60.00  210
  8  \w     37.00 136.00   0.50    1.44    --  101.30 -82.00 150.00  198
  9  \w     12.00  71.00   0.50    1.44    --  101.30 -82.00 -30.00  118
 10  \w     84.00 186.00   0.50    1.44    --  101.30  19.00  60.00  204
 11  \w     27.00  86.00   0.50    1.44    --  101.30 -77.00   0.00  118
 12  \w    101.00 136.00   0.50    1.44    --  101.30 -82.00 -60.00   70
 13  \w     83.00 109.00   0.50    1.44    --  101.30 -82.00-120.00   52
 14  \w     46.00  72.00   0.50    1.44    --  101.30 -38.00-180.00   52
 15  \w     16.00  45.00   0.50    1.44    --  101.30 -82.00 -60.00   58
 16  \w     12.00 128.00   0.50    1.44    --  101.30 -57.00  60.00  232
 17  \w     80.00 112.00   0.50    1.44    --  101.30 -38.00-180.00   64
 18  \w     26.00 167.00   0.50    1.44    --  101.30   0.00  30.00  282
 19  \w     85.00 110.00   0.50    1.44    --  101.30 -82.00 -30.00   50
 20  \w     71.00 150.00   0.50    1.44    --  101.30  71.00-168.83  158
;
_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      0.0275244000
_diffrn_orient_matrix_UB_12      -0.1918875000
_diffrn_orient_matrix_UB_13      -0.0101670000
_diffrn_orient_matrix_UB_21      0.0020577000
_diffrn_orient_matrix_UB_22      -0.0341943000
_diffrn_orient_matrix_UB_23      0.0901194000
_diffrn_orient_matrix_UB_31      -0.1120820000
_diffrn_orient_matrix_UB_32      -0.0478508000
_diffrn_orient_matrix_UB_33      -0.0235860000
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17437
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.816
_diffrn_reflns_theta_min         3.741
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    18.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16684
_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         0.847
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Flack x determined using 2539 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0323P)^2^+0.1867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.921
_reflns_number_gt                6076
_reflns_number_total             6892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01105h2.cif
_cod_data_source_block           sabart
_cod_depositor_comments
'Adding full bibliography for 1572585--1572591.cif.'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1572586
_shelx_shelxl_version_number     2014/7
_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.a Ternary CH refined with riding coordinates:
 C00R(H00R), C018(H018)
2.b Secondary CH2 refined with riding coordinates:
 C00O(H00E,H00G), C010(H01D,H01E)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00F(H00F), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00Q(H00Q), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C011(H011), C014(H014), C016(H016)
2.d Tetrahedral OH refined with riding coordinates:
 O00M(H00M)
2.e Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), N012(H01A,H01B,H01C), N017(H01F,H01G,H01H), C1(H1A,H1B,
 H1C)
2.f Idealised tetrahedral OH refined as rotating group:
 O00H(H00H)
;
_shelx_res_checksum              11844
_shelx_hkl_checksum              66363
_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 4.595
_oxdiff_exptl_absorpt_empirical_full_min 0.579