Complex Reduction Chemistry of (abpy)PtCl2, abpy = 2,2'-Azobispyridine: Formation of Cyclic [(μ,η2:η1-abpy)PtCl]22+ with a New Coordination Mode for abpy and a Near-Infrared Ligand-to-Ligand Intervalence Charge Transfer Absorption of the One-Electron Reduced State
Akbey Dogan; Biprajit Sarkar; Axel Klein; Falk Lissner; Thomas Schleid; Jan Fiedler; Stanislav Záliš; Vimal K. Jain; Wolfgang Kaim; Inorganic Chemistry 43 (2004) 5973–5980; doi:10.1021/ic049941t

data_4311634
_publ_contact_author
;
    'Prof. Dr. W. Kaim'
    'Institut fuer Anorganische Chemie'
    'Universitaet Stuttgart'
    'Pfaffenwaldring 55'
    'D-70550 Stuttgart'
    'Germany'
;
_publ_contact_author_email       kaim@iac.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4165'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
;
 Complex Reduction Chemistry of (abpy)PtCl2, abpy = 2,2'-Azobispyridine:
 Formation of Cyclic [(\m,\h2:\h1-abpy)PtCl]22+ with a New Coordination
 Mode for abpy and a Near-Infrared Ligand-to-Ligand Intervalence Charge
 Transfer Absorption of the One-Electron Reduced State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5973
_journal_page_last               5980
_journal_paper_doi               10.1021/ic049941t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H28 Cl6 N8 O2 Pt2 Zn'
_chemical_formula_weight         1152,82
_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                 93.306(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.378(2)
_cell_length_b                   14.727(3)
_cell_length_c                   22.318(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3405.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8610
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    9.405
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Black_Needles
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.680
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.680
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.210
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                5375
_reflns_number_total             8178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049941tsi20040114_115012_2.cif
_cod_data_source_block           platin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        3405.1(10)
_cod_original_formula_sum        'C26 H28 Cl6 N8 O2 Pt2 Zn1'
_cod_database_code               4311634