Unsupported d<sup>8</sup>-d<sup>8</sup> interactions in cationic Pd<sup>II</sup> and Pt<sup>II</sup> complexes: Evidence for a significant metal-metal bonding character
Jia Luo; Julia Khusnutdinova; Nigam Rath; Liviu Mirica; Chem. Commun. 48 (2012) 1532–; doi:10.1039/c1cc15420f

data_7107280
_publ_section_title
;
 Unsupported d<sup>8</sup>-d<sup>8</sup> interactions in cationic
 Pd<sup>II</sup> and Pt<sup>II</sup> complexes: Evidence for a significant
 metal-metal bonding character
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              1532
_journal_paper_doi               10.1039/c1cc15420f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C18 H17 F6 N3 O6 Pd S4'
_chemical_formula_weight         719.99
_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                 112.870(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3492(5)
_cell_length_b                   17.5047(6)
_cell_length_c                   12.2940(5)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.17
_cell_measurement_theta_min      2.30
_cell_volume                     2448.67(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52737
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.30
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.8282
_exptl_absorpt_correction_T_min  0.7238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         10171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+2.6650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                8530
_reflns_number_total             10171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15420f.txt
_cod_data_source_block           l23710
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2448.67(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107280