CSC-pincer versus pseudo-pincer complexes of palladium(ii): a comparative study on complexation and catalytic activities of NHC complexes.
Yuan, Dan; Tang, Haoyun; Xiao, Linfei; Huynh, Han Vinh; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8788–8795; doi:10.1039/c1dt10269a

data_7016348
_publ_section_title
;
 CSC-pincer versus pseudo-pincer complexes of palladium(ii): a
 comparative study on complexation and catalytic activities of NHC
 complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8788
_journal_page_last               8795
_journal_paper_doi               10.1039/c1dt10269a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C24 H30 Br2 N4 O2 Pd S'
_chemical_formula_weight         704.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 97.834(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.645(3)
_cell_length_b                   4.9654(7)
_cell_length_c                   26.635(4)
_cell_measurement_reflns_used    2900
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.35
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_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_theta_full        27.49
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_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.746
_exptl_absorpt_correction_T_max  0.8065
_exptl_absorpt_correction_T_min  0.2665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1400
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_exptl_crystal_size_min          0.06
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6203
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_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0489
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                4649
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10269a.txt
_cod_data_source_block           9524
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2704.8(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7016348