Ortho-Metalated Benzenethiolate Bridging Dinuclear Palladium(II) Complexes. X-ray Structures of [Sn~2~(μ-C~6~H~4~S)~2~(tBu)~4~] and [Pd~2~(μ-C~6~H~4~S)(μ-dppm)~2~Cl~2~]
Cera, Martin; Cerrada, Elena; Laguna, Mariano; Mata, José A.; Teruel, Helena; Organometallics 21 (2002) 121–126; doi:10.1021/om010538t

data_4060773
_publ_section_title
;
Ortho-Metalated Benzenethiolate Bridging Dinuclear Palladium(II) Complexes. 
X-ray Structures of [Sn~2~(\m-C~6~H~4~S)~2~(tBu)~4~] and 
[Pd~2~(\m-C~6~H~4~S)(\m-dppm)~2~Cl~2~]
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              121
_journal_page_last               126
_journal_paper_doi               10.1021/om010538t
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C28 H44 S2 Sn2'
_chemical_formula_structural     '[Sn (C6 H4 S)2 (C4 H9)2]2'
_chemical_formula_sum            'C28 H44 S2 Sn2'
_chemical_formula_weight         682.13
_chemical_name_systematic
;
Ditertbuthyl-bis(mu!2$-bis(1-benzenethiolate)tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.902(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5408(9)
_cell_length_b                   14.7314(12)
_cell_length_c                   19.6027(16)
_cell_measurement_reflns_used    4830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.25
_cell_measurement_theta_min      4.47
_cell_volume                     3040.0(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'XP, SHEXTL v. 4.2 (Siemens)'
_computing_publication_material  'CIBTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'CCD area Detector'
_diffrn_measurement_method       'Phi and 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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19828
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         57.38
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                5374
_reflns_number_total             7211
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060773