Palladium complexes of phosphine functionalised carbosilane dendrimers as catalysts in a continuous flow membrane reactor†
de Groot, Debby; de Wilde, Janine C.; van Haaren, Richard J.; Reek, Joost N. H.; Kamer, Paul C. J.; van Leeuwen, Piet W. N. M.; Eggeling, Eva B.; Vogt, Dieter; Kooijman, Huub; Spek, Anthony L.; van der Made, Alexander W.; Chemical Communications  (1999) 1623–; doi:10.1039/a904455h

data_7110613
_publ_section_title
;
 Palladium complexes of phosphine functionalised carbosilane dendrimers as
 catalysts in a continuous flow membrane reactor&#x2020;
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1623
_journal_paper_doi               10.1039/a904455h
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C104 H172 Si17'
_chemical_formula_sum            'C104 H172 Si17'
_chemical_formula_weight         1899.96
_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'
_cell_angle_alpha                106.1813(15)
_cell_angle_beta                 108.1431(15)
_cell_angle_gamma                106.6735(14)
_cell_formula_units_Z            2
_cell_length_a                   17.2970(4)
_cell_length_b                   19.5782(4)
_cell_length_c                   22.2298(5)
_cell_measurement_temperature    150
_cell_volume                     6268.0(3)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80242
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.21
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         14833
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.2399
_refine_ls_R_factor_gt           0.1360
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[^2^(FO^2^)+(0.0100P)^2^+50.0000P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2440
_refine_ls_wR_factor_ref         0.2949
_reflns_number_gt                6946
_reflns_number_total             14833
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            904455hsup1.cif
_cod_data_source_block           S1841
_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 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7110613