Dinuclear NHC-palladium complexes containing phosphine spacers: synthesis, X-ray structures and their catalytic activities towards the Hiyama coupling reaction.
Yang, Jin; Li, Pinhua; Zhang, Yicheng; Wang, Lei; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7166–7175; doi:10.1039/c4dt00180j

data_7029786
_publ_section_title
;
 Dinuclear NHC-palladium complexes containing phosphine spacers:
 synthesis, X-ray structures and their catalytic activities towards the
 Hiyama coupling reaction.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7166
_journal_page_last               7175
_journal_paper_doi               10.1039/c4dt00180j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C70 H76 Cl4 N4 P2 Pd2'
_chemical_formula_sum            'C70 H76 Cl4 N4 P2 Pd2'
_chemical_formula_weight         1389.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.996(8)
_cell_length_b                   20.067(15)
_cell_length_c                   15.377(11)
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.3051
_cell_measurement_theta_min      2.4465
_cell_volume                     3291(4)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15769
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_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.8562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_reflns         5729
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_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0780
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                4156
_reflns_number_total             5729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00180j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029786.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7029786