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_7708879
_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         'C39 H28 N3 O P Pt S, C H4 O'
_chemical_formula_sum            'C40 H31 N3 O2 P Pt S'
_chemical_formula_weight         843.80
_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
_audit_creation_date             2021-06-25
_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                 103.612(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1632(2)
_cell_length_b                   18.2105(4)
_cell_length_c                   18.5907(3)
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      70.7720
_cell_measurement_theta_min      4.0690
_cell_volume                     3673.10(12)
_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)'
_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 0.999
_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    -17.00  11.00   1.00    1.00    --    0.00  19.00 -30.00   28
  2  \w    -53.00 -12.00   1.00    1.00    --  -33.50 -37.00 120.00   41
  3  \w     59.00  85.00   1.00    1.00    --   36.47 178.00 -60.00   26
  4  \w    -28.00  20.00   1.00    1.00    --   36.47 -19.00-120.00   48
  5  \w     44.00  70.00   1.00    1.00    --   36.47 -99.00  30.00   26
  6  \w     -3.00  56.00   1.00    1.00    --   36.47 -99.00 150.00   59
  7  \w     49.00  74.00   1.00    1.00    --   36.47 -19.00-120.00   25
  8  \w     31.00  75.00   1.00    1.00    --   36.47 -99.00-180.00   44
  9  \w      8.00 102.00   1.00    1.00    --   36.47  77.00 -60.00   94
 10  \w    -32.00  53.00   1.00    1.00    --   36.47 -57.00 -30.00   85
 11  \w     79.00 159.00   1.00    1.50    --  108.00  77.00 -30.00   80
 12  \w     70.00 137.00   1.00    1.50    --  108.00 -77.00 -30.00   67
 13  \w    106.00 132.00   1.00    1.50    --  108.00 111.00 150.00   26
 14  \w     45.00  75.00   1.00    1.50    --  108.00-111.00-180.00   30
 15  \w     53.00 114.00   1.00    1.50    --  108.00 -30.00  30.00   61
 16  \w     58.00 103.00   1.00    1.50    --  108.00-111.00 -90.00   45
 17  \w     41.00 126.00   1.00    1.50    --  108.00 -61.00-120.00   85
 18  \w     79.00 112.00   1.00    1.50    --  108.00-111.00 -30.00   33
 19  \w     81.00 112.00   1.00    1.50    --  108.00-111.00-180.00   31
 20  \w     89.00 163.00   1.00    1.50    --  108.00  45.00  90.00   74
 21  \w     43.00  76.00   1.00    1.50    --  108.00 -94.00-180.00   33
 22  \w    100.00 139.00   1.00    1.50    --  108.00 111.00-180.00   39
;
_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      -0.1416129000
_diffrn_orient_matrix_UB_12      -0.0058609000
_diffrn_orient_matrix_UB_13      -0.0194626000
_diffrn_orient_matrix_UB_21      0.0098711000
_diffrn_orient_matrix_UB_22      -0.0843040000
_diffrn_orient_matrix_UB_23      0.0054031000
_diffrn_orient_matrix_UB_31      0.0004419000
_diffrn_orient_matrix_UB_32      0.0040879000
_diffrn_orient_matrix_UB_33      0.0828423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         4.075
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72338
_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    1.526
_exptl_crystal_description       prism
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0483P)^2^+0.7079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5099
_reflns_number_total             6487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02720d2.cif
_cod_data_source_block           btmoch3hy
_cod_database_code               7708879
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.285
_shelx_estimated_absorpt_t_min   0.260
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C40
 1.45 with sigma of 0.01
3.a 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), C24(H24), C25(H25), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C40(H40A,H40B,H40C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_shelx_res_checksum              3550
_shelx_hkl_checksum              83959
_shelx_fab_checksum              63421
_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 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.842