1H NMR Direct Observation of Enantiomeric Exchange in Palladium(II) and Platinum(II) Complexes Containing N,N' Bidentate Aryl-pyridin-2-ylmethyl-amine Ligands
Virginia Diez; José V. Cuevas; Gabriel García-Herbosa; Gabriel Aullón; Jonathan P. H. Charmant; Arancha Carbayo; Asunción Muñoz; Inorganic Chemistry 46 (2007) 568–577; doi:10.1021/ic061060u

data_4306885
_publ_contact_author_address
;Plaza Misael Banuelos s/n
09001
BURGOS
SPAIN
;
_publ_contact_author_email       jvcv@ubu.es
_publ_contact_author_fax         '+34 947258831'
_publ_contact_author_name        'Jose V. Cuevas'
_publ_contact_author_phone       '+34 947258050'
_publ_section_title
;
1H NMR Direct Observation of Enantiomeric Exchange in Palladium(II) and
Platinum(II) Complexes Containing N,N' Bidentate
Aryl-pyridin-2-ylmethyl-amine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              568
_journal_page_last               577
_journal_paper_doi               10.1021/ic061060u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C13 H14 Cl2 N2 Pt'
_chemical_formula_sum            'C13 H14 Cl2 N2 Pt'
_chemical_formula_weight         464.25
_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                   9.978(2)
_cell_length_b                   14.061(3)
_cell_length_c                   20.115(6)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     2822.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17026
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.305
_exptl_absorpt_correction_T_max  0.192
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.685
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0236P)^2^+2.1770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                2614
_reflns_number_total             3224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061060urom20061027_063835_1.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306885