Syntheses of sterically shielded stable carbenes of the 1,2,4-triazole series and their corresponding palladium complexes: efficient catalysts for chloroarene hydrodechlorination.
Glinyanaya, Nataliya V.; Saberov, Vagiz Sh; Korotkikh, Nikolai I.; Cowley, Alan H.; Butorac, Rachel R.; Evans, Daniel A.; Pekhtereva, Tatyana M.; Popov, Anatolii F.; Shvaika, Oles P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16227–16237; doi:10.1039/c4dt01353k

data_7031492
_publ_section_title
;
 Syntheses of sterically shielded stable carbenes of the 1,2,4-triazole
 series and their corresponding palladium complexes: efficient catalysts
 for chloroarene hydrodechlorination.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16227
_journal_page_last               16237
_journal_paper_doi               10.1039/c4dt01353k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C36 H36 Br2 Cl2 N6 Pd, C2 H3 N'
_chemical_formula_sum            'C38 H39 Br2 Cl2 N7 Pd'
_chemical_formula_weight         930.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.615(2)
_cell_angle_beta                 71.761(2)
_cell_angle_gamma                63.699(8)
_cell_formula_units_Z            2
_cell_length_a                   12.082(2)
_cell_length_b                   12.898(3)
_cell_length_c                   14.669(3)
_cell_measurement_reflns_used    6994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2
_cell_measurement_theta_min      1.8
_cell_volume                     1937.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34348
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.8326
_exptl_absorpt_correction_T_min  0.5864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+2.8509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                8179
_reflns_number_total             8830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01353k2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7031492--7031495.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031492