<i>C</i><sub>2</sub>-isomer of [Pd(tfd)]<sub>6</sub> [tfd is S<sub>2</sub>C<sub>2</sub>(CF<sub>3</sub>)<sub>2</sub>] as its benzene solvate: a new member of the small but growing class of homoleptic palladium(II) monodi-thio-lenes in the form of hexa-meric cubes.
Moscattini, Joshua; Lough, Alan J.; Fekl, Ulrich; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 957–962; doi:10.1107/S2056989017007897

data_2311385
_publ_section_title
;
 <i>C</i><sub>2</sub>-isomer of [Pd(tfd)]<sub>6</sub> [tfd is
 S<sub>2</sub>C<sub>2</sub>(CF<sub>3</sub>)<sub>2</sub>] as its benzene
 solvate: a new member of the small but growing class of homoleptic
 palladium(II) monodi-thio-lenes in the form of hexa-meric cubes.
;
_journal_coeditor_code           ZL2703
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              957
_journal_page_last               962
_journal_paper_doi               10.1107/S2056989017007897
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Pd6 (C4 F6 S2)6], 2.5C6 H6'
_chemical_formula_moiety         'C24 F36 Pd6 S12, 2.5(C6 H6)'
_chemical_formula_sum            'C39 H15 F36 Pd6 S12'
_chemical_formula_weight         2190.63
_chemical_name_systematic
'Hexakis[\m~3~-1,2-bis(trifluoromethyl)ethene-1,2-dithiolato]-<i>octahedro</i>-hexapalladium(II) benzene 2.5-solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.502(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6367(15)
_cell_length_b                   17.8970(17)
_cell_length_c                   22.532(2)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.64
_cell_volume                     6104.7(10)
_computing_cell_refinement       APEX2
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52442
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         1.432
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_description       plate
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.946
_refine_diff_density_min         -1.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         13977
_refine_ls_number_restraints     390
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+46.8497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                10755
_reflns_number_total             13977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2703sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6104.6(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311385
_shelx_estimated_absorpt_t_min   0.588
_shelx_estimated_absorpt_t_max   0.771
_shelx_hkl_checksum              6996
_shelx_res_checksum              98763