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_4311633
_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            'C10 H8 Cl2 N4 Pt'
_chemical_formula_weight         450.19
_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                   9.200
_cell_length_b                   16.633
_cell_length_c                   16.176
_cell_measurement_reflns_used    25664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2475.310
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1086
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32242
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    11.750
_exptl_absorpt_correction_type
;
numerically with the help of the X-SHAPE soft ware by STOE,
based on the program HABITUS by W. Herrendorf, Univ. Giessen, 1995
;
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00037(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+3.7992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                2236
_reflns_number_total             2813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049941tsi20040114_115012_1.cif
_cod_data_source_block           c:\crystal\data\guest\ccdakdo6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+3.7992P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+3.7992P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

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        2475.3
_cod_database_code               4311633