Reactivity of TCNE or TCNQ Derivatives of Quinonoid Zwitterions: Platinum-Induced HCN Elimination vs Oxidative-Addition
Thomas Kauf; Pierre Braunstein; Inorganic Chemistry 50 (2011) 11472–11480; doi:10.1021/ic2013045

data_4326853
_publ_contact_author_address
;Laboratoire de Chimie de Coordination
CNRS-UMR 7177
Universit\'e de Strasbourg
Institut le Bel,
4, Rue Blaise Pascal,
67081 Strasbourg,
France
;
_publ_contact_author_email       braunstein@unistra.fr
_publ_contact_author_fax         (+33)0368851322
_publ_contact_author_name        'Dr. Pierre Braunstein'
_publ_contact_author_phone       (+33)0368851308
_publ_section_title
;
 Reactivity of TCNE or TCNQ Derivatives of Quinonoid Zwitterions:
 Platinum-Induced HCN Elimination vs Oxidative-Addition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11472
_journal_page_last               11480
_journal_paper_doi               10.1021/ic2013045
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C19 H21 N5 O2'
_chemical_formula_sum            'C19 H21 N5 O2'
_chemical_formula_weight         351.41
_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                74.673(3)
_cell_angle_beta                 89.656(3)
_cell_angle_gamma                79.527(3)
_cell_formula_units_Z            4
_cell_length_a                   9.8756(7)
_cell_length_b                   14.1464(7)
_cell_length_c                   14.6030(8)
_cell_measurement_reflns_used    19735
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1932.9(2)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19136
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0898
_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^)+(0.1172P)^2^+1.4361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2600
_reflns_number_gt                5611
_reflns_number_total             8789
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic2013045_si_001_2.cif
_cod_data_source_block           kauf1
_cod_database_code               4326853