Dinuclear Palladium Complexes of Pyrazole-Bridged Bis(NHC) Ligands: A Delicate Balance between Normal and Abnormal Carbene Coordination
Guo, Tongxun; Dechert, Sebastian; Meyer, Franc; Organometallics 33 (2014) 5145–; doi:10.1021/om500351j

data_4084374
_publ_section_title
;
 Dinuclear Palladium Complexes of Pyrazole-Bridged Bis(NHC) Ligands: A
 Delicate Balance between Normal and Abnormal Carbene Coordination
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5145
_journal_paper_doi               10.1021/om500351j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C19 H27 Cl3 N6 Pd2, C2 H6 O S'
_chemical_formula_sum            'C21 H33 Cl3 N6 O Pd2 S'
_chemical_formula_weight         736.74
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_length_c                   16.2133(11)
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_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.05
_cell_volume                     1360.64(16)
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_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.7750
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0668
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_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^)+(0.0245P)^2^+2.4482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                4430
_reflns_number_total             5771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500351j_si_002.cif
_cod_data_source_block           aLtBuPd2Cl3-togu2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 4084368--4084374.cif.
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_cod_original_cell_volume        1360.64(15)
_cod_database_code               4084374