Group 10-group 14 metal complexes [E-TM](IV): the role of the group 14 site as an L, X and Z-type ligand.
Wächtler, Erik; Gericke, Robert; Brendler, Erica; Gerke, Birgit; Langer, Thorsten; Pöttgen, Rainer; Zhechkov, Lyuben; Heine, Thomas; Wagler, Jörg; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14252–14264; doi:10.1039/c6dt01621a

data_7040250
_publ_section_title
;
 Group 10-group 14 metal complexes [E-TM](IV): the role of the group 14
 site as an L, X and Z-type ligand.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14252
_journal_page_last               14264
_journal_paper_doi               10.1039/c6dt01621a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '(C40 H32 Cl8 N8 Pd4 S8 Sn4), 2(C4 H8 O)'
_chemical_formula_sum            'C48 H48 Cl8 N8 O2 Pd4 S8 Sn4'
_chemical_formula_weight         2209.38
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-04 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8143(3)
_cell_length_b                   11.8143(3)
_cell_length_c                   24.1508(8)
_cell_measurement_reflns_used    47050
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.15
_cell_measurement_theta_min      2.44
_cell_volume                     3370.91(16)
_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, 1997)'
_diffrn_ambient_temperature      150(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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0113
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40152
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.6454
_exptl_absorpt_correction_T_min  0.5034
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0183
_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^)+(0.0094P)^2^+7.8636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                4795
_reflns_number_total             4938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01621a2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7040238--7040250.cif.'
_cod_original_cell_volume        3370.9(2)
_cod_original_sg_symbol_Hall     I-4
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               7040250