Brightly Luminescent Pt(II) Pincer Complexes with a Sterically Demanding Carboranyl-Phenylpyridine Ligand: A New Material Class for Diverse Optoelectronic Applications.
Prokhorov, Anton M.; Hofbeck, Thomas; Czerwieniec, Rafal; Suleymanova, Alfiya F.; Kozhevnikov, Dmitry N.; Yersin, Hartmut; Journal of the American Chemical Society 136 (2014) 9637–9642; doi:10.1021/ja503220w

data_4122115
_publ_section_title
;
 Brightly Luminescent Pt(II) Pincer Complexes with a Sterically Demanding
 Carboranyl-Phenylpyridine Ligand: A New Material Class for Diverse
 Optoelectronic Applications.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9637
_journal_page_last               9642
_journal_paper_doi               10.1021/ja503220w
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C25 H35 B10 N O2 Pt S'
_chemical_formula_sum            'C25 H35 B10 N O2 Pt S'
_chemical_formula_weight         716.79
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-05-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.581(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5213(2)
_cell_length_b                   13.7538(3)
_cell_length_c                   20.8719(4)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.3742
_cell_measurement_theta_min      3.2105
_cell_volume                     2958.84(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1071844000
_diffrn_orient_matrix_UB_12      0.0781147000
_diffrn_orient_matrix_UB_13      0.0112227000
_diffrn_orient_matrix_UB_21      -0.1017409000
_diffrn_orient_matrix_UB_22      0.0785889000
_diffrn_orient_matrix_UB_23      -0.0259317000
_diffrn_orient_matrix_UB_31      -0.0225117000
_diffrn_orient_matrix_UB_32      0.0164840000
_diffrn_orient_matrix_UB_33      0.0698344000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         76.572
_diffrn_reflns_theta_min         3.873
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.711
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.0366
_platon_squeeze_details
;
;
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6025
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0673P)^2^+7.1505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5427
_reflns_number_total             6025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja503220w_si_003.cif
_cod_data_source_block           k162
_cod_depositor_comments          'Adding full bibliography for 4122115.cif.'
_cod_database_code               4122115
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'c36 h30 n1 pt1 s1'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C6: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29)
3. Others
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C28(H28A,H28B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C16(H16),
 C17(H17)
4.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              20373
_shelx_hkl_checksum              7814