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_7107282
_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            'C16 H19 F3 N2 O4 Pd S3'
_chemical_formula_weight         562.91
_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                79.150(2)
_cell_angle_beta                 89.371(3)
_cell_angle_gamma                75.100(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7020(6)
_cell_length_b                   10.3167(7)
_cell_length_c                   10.6734(7)
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.80
_cell_measurement_theta_min      3.05
_cell_volume                     1013.16(12)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            74401
_diffrn_reflns_theta_full        44.13
_diffrn_reflns_theta_max         44.13
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.8464
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         15753
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0281P)^2^+0.2145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                13679
_reflns_number_total             15753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15420f.txt
_cod_data_source_block           l4611
_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        1013.16(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107282