C^C* cyclometalated platinum(ii) N-heterocyclic carbene complexes with a sterically demanding β-diketonato ligand - synthesis, characterization and photophysical properties.
Tenne, M.; Metz, S.; Wagenblast, G.; Münster, Ingo; Strassner, T.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8444–8455; doi:10.1039/c4dt03613a

data_7034847
_publ_section_title
;
 C^C* cyclometalated platinum(ii) N-heterocyclic carbene complexes with a
 sterically demanding \b-diketonato ligand - synthesis, characterization
 and photophysical properties.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8444
_journal_page_last               8455
_journal_paper_doi               10.1039/c4dt03613a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C36 H35 N3 O2 Pt'
_chemical_formula_sum            'C36 H35 N3 O2 Pt'
_chemical_formula_weight         736.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-25 deposited with the CCDC.
2015-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.575(2)
_cell_length_b                   11.872(4)
_cell_length_c                   21.594(6)
_cell_measurement_reflns_used    683
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      22.577
_cell_measurement_theta_min      4.076
_cell_volume                     3159.3(17)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 2001)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19739
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    4.477
_exptl_absorpt_correction_T_max  0.4007
_exptl_absorpt_correction_T_min  0.1745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.838
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+11.7620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                2877
_reflns_number_total             4065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03613a3.cif
_cod_data_source_block           compound_20
_cod_depositor_comments
'Adding full bibliography for 7034847--7034848.cif.'
_cod_original_cell_volume        3159.2(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7034847