Dinuclear Triazole-Derived Janus-Type N-Heterocyclic Carbene Complexes of Palladium: Syntheses, Isomerizations, and Catalytic Studies toward Direct C5-Arylation of Imidazoles
Guo, Shuai; Huynh, Han Vinh; Organometallics 33 (2014) 2004–; doi:10.1021/om500139b

data_4083012
_publ_section_title
;
 Dinuclear Triazole-Derived Janus-Type N-Heterocyclic Carbene Complexes of
 Palladium: Syntheses, Isomerizations, and Catalytic Studies toward Direct
 C5-Arylation of Imidazoles
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2004
_journal_paper_doi               10.1021/om500139b
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C42.5 H42 Br4 Cl3 N3 P2 Pd2'
_chemical_formula_weight         1295.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.723(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6313(12)
_cell_length_b                   19.8067(17)
_cell_length_c                   16.2085(14)
_cell_measurement_reflns_used    6301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.42
_cell_volume                     4629.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         25.00
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.505
_exptl_absorpt_correction_T_max  0.3871
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2524
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8158
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_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0548P)^2^+11.5657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                6631
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500139b_si_001.cif
_cod_data_source_block           c176
_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/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/crontab/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 4083012--4083014.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      P2(1)/c
_cod_original_formula_sum        'C42.50 H42 Br4 Cl3 N3 P2 Pd2'
_cod_database_code               4083012