Cyclometallated platinum(ii) complexes containing NHC ligands: synthesis, characterization, photophysics and their application as emitters in OLEDs.
Solomatina, A. I.; Krupenya, D. V.; Gurzhiy, V. V.; Zlatkin, I.; Pushkarev, A. P.; Bochkarev, M. N.; Besley, N. A.; Bichoutskaia, E.; Tunik, S. P.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7152–7162; doi:10.1039/c4dt03106g

data_7033221
_publ_section_title
;
 Cyclometallated platinum(ii) complexes containing NHC ligands: synthesis,
 characterization, photophysics and their application as emitters in
 OLEDs.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7152
_journal_page_last               7162
_journal_paper_doi               10.1039/c4dt03106g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C34 H26 Br N3 Pt'
_chemical_formula_sum            'C34 H26 Br N3 Pt'
_chemical_formula_weight         751.58
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-20
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2014-02-05 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.474(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1357(3)
_cell_length_b                   17.1603(4)
_cell_length_c                   14.9407(4)
_cell_measurement_reflns_used    10298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8413
_cell_measurement_theta_min      3.0335
_cell_volume                     2751.56(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9777
_diffrn_measured_fraction_theta_max 0.9777
_diffrn_measurement_details
;
  1 omega   42.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9544    0.0000    0.0000 28

  2 omega    9.00   36.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9544   38.0000  120.0000 27

  3 omega  -30.00   -3.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9544   38.0000  120.0000 27

  4 omega   19.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4232   38.0000 -180.0000 49

  5 omega   36.00   86.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4232  178.0000  150.0000 50

  6 omega  -58.00    9.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       10.4232  -57.0000 -120.0000 67
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0035353000
_diffrn_orient_matrix_UB_12      -0.0264673000
_diffrn_orient_matrix_UB_13      -0.0371048000
_diffrn_orient_matrix_UB_21      0.0590467000
_diffrn_orient_matrix_UB_22      -0.0154113000
_diffrn_orient_matrix_UB_23      0.0235541000
_diffrn_orient_matrix_UB_31      -0.0294486000
_diffrn_orient_matrix_UB_32      -0.0277679000
_diffrn_orient_matrix_UB_33      0.0222403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17261
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.890
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1296P)^2^+16.5374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                5774
_reflns_number_total             6296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03106g2.cif
_cod_data_source_block           ptbr
_cod_depositor_comments
'Adding full bibliography for 7033218--7033223.cif.'
_cod_original_cell_volume        2751.54(12)
_cod_database_code               7033221
_reflns_odcompleteness_completeness 96.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04