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_7708876
_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 H25 F3 N3 O P Pt S'
_chemical_formula_sum            'C39 H25 F3 N3 O P Pt S'
_chemical_formula_weight         866.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 105.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8714(2)
_cell_length_b                   27.0432(4)
_cell_length_c                   15.3762(3)
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8800
_cell_measurement_theta_min      4.9150
_cell_volume                     3547.59(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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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   -101.00  -7.00   1.00    1.50    --  -33.50   0.00  30.00   94
  2  \w      3.00  34.00   1.00    1.50    --  -33.50   0.00  30.00   31
  3  \w     62.00 103.00   1.00    1.50    --   36.47 178.00 -90.00   41
  4  \w     45.00  72.00   1.00    1.50    --   36.47 -19.00 120.00   27
  5  \w     23.00  49.00   1.00    1.50    --   36.47 -37.00-120.00   26
  6  \w     84.00 110.00   1.00    1.50    --   36.47 178.00-180.00   26
  7  \w    -34.00   3.00   1.00    1.50    --   36.47 -37.00-120.00   37
  8  \w     65.00 110.00   1.00    1.50    --   36.47 178.00 150.00   45
  9  \w     58.00  83.00   1.00    1.50    --   36.47 178.00-120.00   25
 10  \w     14.00  92.00   1.00    1.50    --   36.47  37.00-150.00   78
 11  \w    -32.00  -7.00   1.00    1.50    --   36.47 -19.00 120.00   25
 12  \w    105.00 131.00   1.00    9.25    --  108.00 -30.00  30.00   26
 13  \w     38.00 118.00   1.00    9.25    --  108.00 -45.00 -90.00   80
 14  \w     64.00  90.00   1.00    9.25    --  108.00 -30.00  30.00   26
 15  \w     94.00 149.00   1.00    9.25    --  108.00 -15.00-120.00   55
 16  \w     57.00 110.00   1.00    9.25    --  108.00-111.00   0.00   53
 17  \w     45.00  71.00   1.00    9.25    --  108.00 -15.00-120.00   26
 18  \w     66.00 136.00   1.00    9.25    --  108.00 -77.00-180.00   70
 19  \w    111.00 172.00   1.00    9.25    --  108.00 111.00-180.00   61
 20  \w     50.00 109.00   1.00    9.25    --  108.00 -94.00 120.00   59
 21  \w     61.00 147.00   1.00    9.25    --  108.00 178.00 -30.00   86
;
_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      0.1010788000
_diffrn_orient_matrix_UB_12      -0.0411250000
_diffrn_orient_matrix_UB_13      0.0567694000
_diffrn_orient_matrix_UB_21      0.0169653000
_diffrn_orient_matrix_UB_22      0.0309271000
_diffrn_orient_matrix_UB_23      0.0862364000
_diffrn_orient_matrix_UB_31      -0.1487359000
_diffrn_orient_matrix_UB_32      -0.0244273000
_diffrn_orient_matrix_UB_33      0.0137570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.268
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79422
_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    1.623
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6268
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+3.4435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5492
_reflns_number_total             6268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02720d2.cif
_cod_data_source_block           cf3pt
_cod_database_code               7708876
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     r
_shelx_estimated_absorpt_t_max   0.272
_shelx_estimated_absorpt_t_min   0.248
_reflns_odcompleteness_completeness 99.94
_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. Rigid bond restraints
 C27, F2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4.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), C23(H23), C25(H25), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39)
;
_shelx_res_checksum              46555
_shelx_hkl_checksum              77216
_shelx_fab_checksum              47990
_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 1.180
_oxdiff_exptl_absorpt_empirical_full_min 0.827