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_4082921
_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            'C44.5 H38.5 Br2 Cl1.5 N4 O Pd2 S2'
_chemical_formula_weight         1135.21
_chemical_name_systematic
; 
 ? 
;
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_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5291(16)
_cell_length_b                   18.5291(16)
_cell_length_c                   14.087(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.46
_cell_volume                     4836.5(9)
_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'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         27.492
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_exptl_absorpt_coefficient_mu    2.601
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2244
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_exptl_crystal_size_mid          0.140
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1935 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.027(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5548
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+4.9767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4870
_reflns_number_total             5548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500140g_si_002.cif
_cod_data_source_block           d418
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 4082921.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_cell_volume        4836.4(12)
_cod_original_formula_sum        'C44.50 H38.50 Br2 Cl1.50 N4 O Pd2 S2'
_cod_database_code               4082921
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.712
_shelxl_version_number           2013-3
_shelx_res_checksum              94879
_shelx_hkl_checksum              58067