Periphery-Palladated Carbosilane Dendrimers: Synthesis and Reactivity of Organopalladium(II) and -(IV) Dendritic Complexes. Crystal Structure of [PdMe(C6H4(OCH2Ph)-4)(bpy)] (bpy = 2,2‘-Bipyridine)
Hovestad, Neldes J.; Hoare, Jason L.; Jastrzebski, Johann T. B. H.; Canty, Allan J.; Smeets, Wilberth J. J.; Spek, Anthony L.; van Koten, Gerard; Organometallics 18 (1999) 2970–; doi:10.1021/om9901269

data_4077772
_publ_section_title
;
 Periphery-Palladated Carbosilane Dendrimers:&#x00A0; Synthesis and
 Reactivity of Organopalladium(II) and -(IV) Dendritic Complexes. Crystal
 Structure of [PdMe(C6H4(OCH2Ph)-4)(bpy)] (bpy = 2,2&#x2018;-Bipyridine)
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              2970
_journal_paper_doi               10.1021/om9901269
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C23.85 H21.57 Cl0.14 N2 O Pd'
_chemical_formula_weight         463.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                103.495(6)
_cell_angle_beta                 92.797(6)
_cell_angle_gamma                114.671(8)
_cell_formula_units_Z            4
_cell_length_a                   10.6985(8)
_cell_length_b                   11.8973(8)
_cell_length_c                   17.5225(14)
_cell_measurement_temperature    150(2)
_cell_volume                     1943.6(3)
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4T'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.1356
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12298
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   Refdel
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       needle
_exptl_crystal_F_000             941
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.870
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_obs          0.0592
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1356
_refine_ls_wR_factor_obs         0.1115
_reflns_number_observed          4062
_reflns_number_total             6837
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            om9901269.cif
_cod_data_source_block           s1482a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1943.6(2)
_cod_database_code               4077772