Electronic Properties of N-Heterocyclic Carbene (NHC) Ligands: Synthetic, Structural, and Spectroscopic Studies of (NHC)Platinum(II) Complexes
Fantasia, Serena; Petersen, Jeffrey L.; Jacobsen, Heiko; Cavallo, Luigi; Nolan, Steven P.; Organometallics 26 (2007) 5880–; doi:10.1021/om700857j

data_4074054
_publ_section_title
;
 Electronic Properties of N-Heterocyclic Carbene (NHC) Ligands:&#x00A0;
 Synthetic, Structural, and Spectroscopic Studies of (NHC)Platinum(II)
 Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5880
_journal_paper_doi               10.1021/om700857j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C23 H30 Cl2 N2 O Pt S'
_chemical_formula_weight         648.54
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.939(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4897(12)
_cell_length_b                   13.5796(17)
_cell_length_c                   18.082(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2488.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16102
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.954
_exptl_absorpt_correction_type   face-indexed
_exptl_absorpt_process_details   'XPREP and SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.644
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+7.8803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                4624
_reflns_number_total             5616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700857j-file001.cif
_cod_data_source_block           sn562abc
_cod_original_cell_volume        2488.6(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4074054