Template-Directed Synthesis of Palladium(II) Sulfonate-NHC Complexes and Catalytic Studies in Aqueous Mizoroki‒Heck Reactions
Yuan, Dan; Teng, Qiaoqiao; Huynh, Han Vinh; Organometallics 33 (2014) 1794–; doi:10.1021/om500140g

data_4082922
_publ_section_title
;
 Template-Directed Synthesis of Palladium(II) Sulfonate-NHC Complexes and
 Catalytic Studies in Aqueous Mizoroki--Heck Reactions
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1794
_journal_paper_doi               10.1021/om500140g
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C22 H30 Br2 N4 O3 Pd S'
_chemical_formula_weight         696.78
_chemical_name_systematic
; 
 ? 
;
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_cell_length_b                   20.941(9)
_cell_length_c                   30.868(13)
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_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.03
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_cell_volume                     5379(4)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34719
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.769
_exptl_absorpt_correction_T_max  0.6205
_exptl_absorpt_correction_T_min  0.3140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6080
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_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                4390
_reflns_number_total             6080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500140g_si_002.cif
_cod_data_source_block           a325
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/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/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 4082922.cif.

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_sg_symbol_H-M      Pbca
_cod_database_code               4082922