Cationic, Neutral, and Anionic Platinum(II) Complexes Based on an Electron-Rich PNN Ligand. New Modes of Reactivity Based on Pincer Hemilability and Dearomatization
Vuzman, Dana; Poverenov, Elena; Shimon, Linda J. W.; Diskin-Posner, Yael; Milstein, David; Organometallics 27 (2008) 2627–; doi:10.1021/om8001069

data_4071321
_publ_section_title
;
 Cationic, Neutral, and Anionic Platinum(II) Complexes Based on an
 Electron-Rich PNN Ligand. New Modes of Reactivity Based on Pincer
 Hemilability and Dearomatization
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2627
_journal_paper_doi               10.1021/om8001069
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C19 H35 Cl N2 P Pt, C6 H6, Cl0.60, 0.4(Cl)'
_chemical_formula_sum            'C25 H41 Cl2 N2 P Pt'
_chemical_formula_weight         666.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.2924(10)
_cell_angle_beta                 76.9733(11)
_cell_angle_gamma                69.1103(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1580(2)
_cell_length_b                   10.9628(2)
_cell_length_c                   16.0184(2)
_cell_measurement_reflns_used    58893
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     1446.51(5)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package Bruker-Nonius'
_computing_data_reduction        HKL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.080
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6593
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    5.104
_exptl_absorpt_correction_T_max  0.7844
_exptl_absorpt_correction_T_min  0.3097
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.576
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0547P)^2^+4.3599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                6063
_reflns_number_total             6592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001069-file001.cif
_cod_data_source_block           m792a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071321