Heteroleptic platinum(ii) NHC complexes with a C/C* cyclometalated ligand - synthesis, structure and photophysics
Alexander Tronnier; Ute Heinemeyer; Stefan Metz; Gerhard Wagenblast; Ingo Muenster; Thomas Strassner; Journal of Materials Chemistry C 3 (2015) 1680–1693; doi:10.1039/C4TC02575J

data_7234093
_publ_section_title
;
 Heteroleptic platinum(ii) NHC complexes with a C/C* cyclometalated ligand
 - synthesis, structure and photophysics
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1680
_journal_page_last               1693
_journal_paper_doi               10.1039/C4TC02575J
_journal_volume                  3
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C34 H24 N2 O2 Pt'
_chemical_formula_sum            'C34 H24 N2 O2 Pt'
_chemical_formula_weight         687.63
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   40.894(6)
_cell_length_b                   40.894(6)
_cell_length_c                   9.1730(18)
_cell_measurement_reflns_used    753
_cell_measurement_temperature    198
_cell_measurement_theta_max      26.399
_cell_measurement_theta_min      4.905
_cell_volume                     13285(4)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics
;
PLATON (Spek, 2011), ORTEP (Farrugia, L. J. 1997),
MERCURY (van de Streek, J. 2006)
;
_computing_publication_material  'PLATON (Spek, 2011)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      198
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            106735
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         4.91
_exptl_absorpt_coefficient_mu    4.784
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2.10.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             6048
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_Flack   .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+90.4977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                5268
_reflns_number_total             6028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        13285(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7234093
_solvent_accessible_voids
;
The unit cell contains one methylene chloride molecule
which has been treated as a diffuse contribution to
the overall scattering without specific atom positions
by SQUEEZE/PLATON.
;