Subtle Ring-Constraint Effects on the Formation of Metallacycles. Cyclodimer versus Cyclotrimer of Bis(chloro)-1,4-bis(dimethyl-3 or 4-pyridylsilyl)benzenepalladium(II) Complexes
Young Mee Na; Tae Hwan Noh; In Sung Chun; Young-A Lee; Jongki Hong; Ok-Sang Jung; Inorganic Chemistry 47 (2008) 1391–1396; doi:10.1021/ic701489p

data_4304093
_publ_section_title
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Subtle Ring-Constraint Effects on the Formation of Metallacycles.
Cyclodimer versus Cyclotrimer of Bis(chloro)-1,4-bis(dimethyl-3 or
4-pyridylsilyl)benzenepalladium(II) Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1391
_journal_page_last               1396
_journal_paper_doi               10.1021/ic701489p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40 H48 Cl4 N4 Pd2 Si4'
_chemical_formula_weight         1051.78
_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           SHELXTL
_cell_angle_alpha                78.3530(10)
_cell_angle_beta                 81.9930(10)
_cell_angle_gamma                78.2840(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5122(6)
_cell_length_b                   10.8590(7)
_cell_length_c                   13.3190(9)
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.46
_cell_volume                     1174.44(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6976
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max
; 
Ratio of minimum to maximum apparent transmission:  0.894508 
;
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3582
_reflns_number_total             4719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701489p-file001_2.cif
_cod_data_source_block           '[PdCl2(m-psb)]2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               4304093