Electronic Tuning of the Lability of Pt(II) Complexes through π-Acceptor Effects. Correlations between Thermodynamic, Kinetic, and Theoretical Parameters
Andreas Hofmann; Deogratius Jaganyi; Orde Q. Munro; Günter Liehr; Rudi van Eldik; Inorganic Chemistry 42 (2003) 1688–1700; doi:10.1021/ic020605r

data_4313245
_publ_contact_author_address
;
 Institut f\"ur Anorganische Chemie
  Friedrich-Alexander-Universit\"at Erlangen-N\"urnberg
  Egerlandstr. 1
  D-91058 Erlangen
  Germany
;
_publ_contact_author_email       vaneldik@chemie.uni-erlangen.de
_publ_contact_author_fax         +49-9131-8527387
_publ_contact_author_name        'Rudi van Eldik                '
_publ_contact_author_phone       +49-9131-8527350
_publ_section_title
;
 Electronic Tuning of the Lability of Pt(II) Complexes through \p-Acceptor
 Effects. Correlations between Thermodynamic, Kinetic, and Theoretical
 Parameters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1688
_journal_page_last               1700
_journal_paper_doi               10.1021/ic020605r
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C7 H13 Cl2 N3 O Pt'
_chemical_formula_weight         421.16
_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                73.28(2)
_cell_angle_beta                 81.50(2)
_cell_angle_gamma                78.10(2)
_cell_formula_units_Z            2
_cell_length_a                   7.073(5)
_cell_length_b                   8.747(5)
_cell_length_c                   9.812(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      14.8
_cell_volume                     566.3(6)
_computing_molecular_graphics    '  PLUTON (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       w/2Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3250
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.17
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.831
_exptl_absorpt_correction_T_max  .08
_exptl_absorpt_correction_T_min  .08
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .20
_refine_diff_density_max         2.065
_refine_diff_density_min         -4.664
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                1953
_reflns_number_total             2247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020605r.cif
_cod_data_source_block           hofm02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psiscan' changed
to 'psi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313245