Heterobimetallic alkoxysilyl cationic complexes: investigations into the displacement of a μ-η2-Si,O bridge by functional phosphine ligands
Blin, Joël; Braunstein, Pierre; Fischer, Jean; Kickelbick, Guido; Knorr, Michael; Morise, Xavier; Wirth, Tobias; Journal of the Chemical Society, Dalton Transactions  (1999) 2159–; doi:10.1039/a900390h

data_7027252
_publ_section_title
;
 Heterobimetallic alkoxysilyl cationic complexes: investigations into the
 displacement of a \m-\h2-Si,O bridge by functional phosphine ligands
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2159
_journal_paper_doi               10.1039/a900390h
_journal_year                    1999
_chemical_formula_moiety         'C54 H54 Cl8 O3 P4 Pd2'
_chemical_formula_sum            'C54 H54 Cl8 O3 P4 Pd2'
_chemical_formula_weight         1371.35
_chemical_name_systematic        ' ?'
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.171(6)
_cell_length_b                   21.171(6)
_cell_length_c                   14.309(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      18.0
_cell_volume                     6413(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_OpenMoleN_(_1997)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9185
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8930
_exptl_absorpt_correction_type   psi_scan_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.19(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.607
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     639
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.073
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                7145
_reflns_number_total             8052
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            900390hsup1.cif
_cod_data_source_block           st18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6413(5)
_cod_original_sg_symbol_Hall     ' P 4w'
_cod_database_code               7027252