Efficiently luminescent heteroleptic neutral platinum(II) complexes based on N^O and N^P benzimidazole ligands.
Zhang, Han; Liu, Chunmei; Yin, Guojie; Du, Chenxia; Zhang, Bin; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt02720d

data_7708881
_publ_section_title
;
 Efficiently luminescent heteroleptic neutral platinum(II) complexes based
 on N^O and N^P benzimidazole ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02720d
_journal_year                    2021
_chemical_formula_moiety         'C38 H26 N3 P Pt S, C H Cl3'
_chemical_formula_sum            'C39 H27 Cl3 N3 P Pt S'
_chemical_formula_weight         902.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.30060(10)
_cell_length_b                   13.78120(10)
_cell_length_c                   23.3186(2)
_cell_measurement_reflns_used    6710
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      70.9430
_cell_measurement_theta_min      3.7460
_cell_volume                     3569.88(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      291.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_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    -49.00   1.00   1.00    1.00    --  -33.50 -19.00 -60.00   50
  2  \w    -64.00 -38.00   1.00    1.00    --  -33.50 178.00-120.00   26
  3  \w   -104.00 -57.00   1.00    1.00    --  -33.50 -19.00 -60.00   47
  4  \w    -98.00 -73.00   1.00    1.00    --  -33.50 -37.00  60.00   25
  5  \w   -108.00 -75.00   1.00    1.00    --  -33.50 178.00 120.00   33
  6  \w     74.00 110.00   1.00    1.00    --   36.47 178.00  60.00   36
  7  \w     73.00  98.00   1.00    1.00    --   36.47-150.00 -74.00   25
  8  \w    -34.00  13.00   1.00    1.00    --   36.47 -19.00 150.00   47
  9  \w     59.00  92.00   1.00    1.00    --   36.47 178.00  90.00   33
 10  \w     34.00  60.00   1.00    1.00    --   36.47-150.00 -74.00   26
 11  \w     26.00  68.00   1.00    1.00    --   36.47 -99.00-180.00   42
 12  \w     43.00 105.00   1.00    1.00    --   36.47  57.00 120.00   62
 13  \w     40.00  69.00   1.00    1.00    --   36.47 -19.00 150.00   29
 14  \w     38.00 110.00   1.00    2.50    --  108.00-111.00 -30.00   72
 15  \w    111.00 144.00   1.00    2.50    --  108.00 -15.00 150.00   33
 16  \w     39.00 148.00   1.00    2.50    --  108.00 -15.00  60.00  109
 17  \w     37.00  85.00   1.00    2.50    --  108.00 -15.00 150.00   48
 18  \w     39.00  89.00   1.00    2.50    --  108.00 -94.00 150.00   50
 19  \w     47.00  86.00   1.00    2.50    --  108.00-111.00   0.00   39
 20  \w     76.00 105.00   1.00    2.50    --  108.00 -94.00-180.00   29
 21  \w    119.00 171.00   1.00    2.50    --  108.00  61.00  60.00   52
 22  \w     39.00 134.00   1.00    2.50    --  108.00 -77.00   0.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080215000
_diffrn_orient_matrix_UB_12      -0.0856779000
_diffrn_orient_matrix_UB_13      0.0415497000
_diffrn_orient_matrix_UB_21      -0.0215460000
_diffrn_orient_matrix_UB_22      -0.0700185000
_diffrn_orient_matrix_UB_23      -0.0523912000
_diffrn_orient_matrix_UB_31      0.1367384000
_diffrn_orient_matrix_UB_32      -0.0160978000
_diffrn_orient_matrix_UB_33      0.0066739000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.882
_diffrn_reflns_theta_min         3.742
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+8.5234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5904
_reflns_number_total             6757
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02720d2.cif
_cod_data_source_block           hbt-hy
_cod_database_code               7708881
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.237
_shelx_estimated_absorpt_t_min   0.203
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C39(H39)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              81098
_shelx_hkl_checksum              85892
_olex2_date_sample_data_collection 2019-11-17
_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 1.179
_oxdiff_exptl_absorpt_empirical_full_min 0.857