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_7708880
_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 O2 P Pt S, 0.5(C H Cl3)'
_chemical_formula_sum            'C39.5 H28.5 Cl1.5 N3 O2 P Pt S'
_chemical_formula_weight         888.45
_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
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.644(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6337(2)
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_cell_length_c                   22.8683(4)
_cell_measurement_reflns_used    7596
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      70.7660
_cell_measurement_theta_min      3.4200
_cell_volume                     3668.91(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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  1 omega -101.00  -21.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
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  3 omega    0.00   37.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
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  4 omega   20.00   88.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
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  5 omega   57.00   82.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
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  6 omega  -29.00   49.00   1.0000    1.3000
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  7 omega   23.00   50.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
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  8 omega   14.00   74.00   1.0000    1.3000
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  9 omega  -18.00   21.00   1.0000    1.3000
omega____ theta____ kappa____ phi______ frames
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 10 omega   28.00  109.00   1.0000    1.3000
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 11 omega   40.00   92.00   1.0000    6.5000
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 12 omega   38.00   88.00   1.0000    6.5000
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 13 omega   46.00  137.00   1.0000    6.5000
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 17 omega  111.00  170.00   1.0000    6.5000
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 18 omega   64.00  105.00   1.0000    6.5000
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 19 omega   51.00  105.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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 20 omega   37.00   68.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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 21 omega   63.00   90.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
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;
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_diffrn_orient_matrix_UB_11      -0.0403166000
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0318
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_diffrn_source                   'Enhance (Cu) X-ray Source'
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+6.4551P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_block           btmoch3
_cod_original_formula_sum        'C39.50 H28.50 Cl1.50 N3 O2 P Pt S'
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_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
2. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) Cl3(0.5) C40(0.5) H40(0.5)
3.a Ternary CH refined with riding coordinates:
 C40(H40)
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), C25(H25), C29(H29),
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 C38(H38), C39(H39)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_shelx_res_checksum              31497
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_olex2_submission_special_instructions 'No special instructions were received'