Pyridine-2-thiolate bridged tin-palladium complexes with Sn(PdN2Cl2), Sn(PdN2S2), Sn(PdN2C2) and Sn(Pd2N4) skeletons
Erik Wachtler; Robert Gericke; Lyuben Zhechkov; Thomas Heine; Thorsten Langer; Birgit Gerke; Rainer Pottgen; Jorg Wagler; Chem.Commun. 50 (2014) 5382–; doi:10.1039/C3CC47912A

data_7112642
_publ_section_title
;
 Pyridine-2-thiolate bridged tin-palladium complexes with Sn(PdN2Cl2),
 Sn(PdN2S2), Sn(PdN2C2) and Sn(Pd2N4) skeletons
;
_journal_name_full               Chem.Commun.
_journal_page_first              5382
_journal_paper_doi               10.1039/C3CC47912A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C56 H46 N4 P2 Pd2 S4 Sn, 2(C4 H8 O)'
_chemical_formula_sum            'C64 H62 N4 O2 P2 Pd2 S4 Sn'
_chemical_formula_weight         1440.85
_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                71.399(3)
_cell_angle_beta                 75.459(3)
_cell_angle_gamma                72.174(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8400(6)
_cell_length_b                   14.3813(6)
_cell_length_c                   17.0641(7)
_cell_measurement_reflns_used    38505
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      2.45
_cell_volume                     3019.8(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega 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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44439
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.9534
_exptl_absorpt_correction_T_min  0.7510
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         17590
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+2.2015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                14717
_reflns_number_total             17590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47912a.txt
_cod_data_source_block           rg131c02
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112642