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_1572588
_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        S-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             2024-06-07
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.02970(10)
_cell_length_b                   13.0932(3)
_cell_length_c                   23.2882(5)
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    100.01(19)
_cell_measurement_theta_max      73.2480
_cell_measurement_theta_min      3.7920
_cell_volume                     1838.56(7)
_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      100.01(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_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    -36.00 -11.00   0.50    4.03    --    0.00 -58.00  25.00   50
  2  \w    -19.00   9.00   0.50    4.03    --    0.00  78.00  25.00   56
  3  \w    -30.00  -5.00   0.50    4.03    --    0.00 -78.00 -99.00   50
  4  \w     92.00 122.00   0.50   10.00    --  101.30 -58.00  25.00   60
  5  \w    132.00 183.00   0.50   10.00    --  101.30  78.00  25.00  102
  6  \w     97.00 124.00   0.50   10.00    --  101.30  58.00 165.00   54
  7  \w     84.00 124.00   0.50   10.00    --  101.30  78.00  25.00   80
  8  \w     56.00  86.00   0.50   10.00    --  101.30 -58.00  25.00   60
  9  \w    -33.00  48.00   0.50    4.03    --    0.00  77.00-120.00  162
 10  \w    -15.00  19.00   0.50    4.03    --    0.00  58.00 165.00   68
 11  \w     82.00 191.00   0.50   10.00    --  101.30  82.00  90.00  218
 12  \w     12.00 138.00   0.50   10.00    --  101.30 -82.00  30.00  252
 13  \w     19.00 124.00   0.50   10.00    --  101.30 -38.00-120.00  210
 14  \w     50.00  75.00   0.50   10.00    --  101.30 -78.00 -99.00   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      -0.1728794000
_diffrn_orient_matrix_UB_12      -0.0860440000
_diffrn_orient_matrix_UB_13      0.0044293000
_diffrn_orient_matrix_UB_21      0.1280455000
_diffrn_orient_matrix_UB_22      -0.0619814000
_diffrn_orient_matrix_UB_23      -0.0454412000
_diffrn_orient_matrix_UB_31      0.1376493000
_diffrn_orient_matrix_UB_32      -0.0508629000
_diffrn_orient_matrix_UB_33      0.0479431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8483
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.796
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    16.958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25707
_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    1.959
_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 evaporate.'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.455
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.301
_refine_ls_abs_structure_details
;
 Flack x determined using 959 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0756
_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^)+(0.1110P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1689
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                2783
_reflns_number_total             3185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01105h2.cif
_cod_data_source_block           smba
_cod_depositor_comments
'Adding full bibliography for 1572585--1572591.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1572588
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.282
_shelx_estimated_absorpt_t_min   0.080
_reflns_odcompleteness_completeness 98.77
_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. Uiso/Uaniso restraints and constraints
Uanis(C00F) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00P) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N006) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C00D(H00D)
3.b Aromatic/amide H refined with riding coordinates:
 C012(H012), C013(H013), C008(H008), C1(H1), C00O(H00O), C009(H009),
 C00A(H00F), C00B(H00G), C00I(H00I), C00S(H00S), C00E(H00E), C007(H007),
 C00U(H00U)
3.c Fitted hexagon refined as free rotating group:
 N006(C00G,C012,C013,C008,C1), C00O(C009,C00A,C00B,C00I,C00P), C00S(C00N,C00F,
 C00E,C007,C00U)
3.d Idealised Me refined as rotating group:
 N00J(H00A,H00B,H00C), C00V(H00H,H00J,H00K)
;
_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 2.749
_oxdiff_exptl_absorpt_empirical_full_min 0.293