C∧N-Cyclometalated Platinum(II) Complexes with Sterically Demanding 1,2-Diarylimidazole Ligands
Micksch, Maik; Tenne, Mario; Strassner, Thomas; Organometallics  (2014) 140701164044003–; doi:10.1021/om500383b

data_4083856
_publ_section_title
;
 C&#x2227;N-Cyclometalated Platinum(II) Complexes with Sterically
 Demanding 1,2-Diarylimidazole Ligands
;
_journal_name_full               Organometallics
_journal_page_first              140701164044003
_journal_paper_doi               10.1021/om500383b
_journal_year                    2014
_chemical_formula_moiety         'C34 H44 N2 O4 Pt'
_chemical_formula_sum            'C34 H44 N2 O4 Pt'
_chemical_formula_weight         739.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.5700(13)
_cell_length_b                   14.856(4)
_cell_length_c                   14.9260(15)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      15.841
_cell_measurement_theta_min      4.120
_cell_volume                     6556.9(19)
_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    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            84929
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.318
_exptl_absorpt_correction_T_max  0.6623
_exptl_absorpt_correction_T_min  0.1495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+50.3264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                3125
_reflns_number_total             4706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500383b_si_002.cif
_cod_data_source_block           compound26
_cod_original_cell_volume        6557(2)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4083856