Exceptionally efficient catalytic hydrodechlorination of persistent organic pollutants: application of new sterically shielded palladium carbene complexes.
Saberov, Vagiz Sh; Evans, Daniel A.; Korotkikh, Nikolai I.; Cowley, Alan H.; Pekhtereva, Tatyana M.; Popov, Anatolii F.; Shvaika, Oles P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 18117–18122; doi:10.1039/c4dt02908a

data_7032856
_publ_section_title
;
 Exceptionally efficient catalytic hydrodechlorination of persistent
 organic pollutants: application of new sterically shielded palladium
 carbene complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18117
_journal_page_last               18122
_journal_paper_doi               10.1039/c4dt02908a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C73 H59 Cl2 N3 Pd, 4 (C2 H3 N)'
_chemical_formula_sum            'C81 H71 Cl2 N7 Pd'
_chemical_formula_weight         1319.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-I 2ya'
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_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0247
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_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)
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_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
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_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.658
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       Chunk
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_refine_diff_density_min         -0.957
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_refine_ls_number_parameters     442
_refine_ls_number_reflns         8121
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+15.8168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7822
_reflns_number_total             8121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02908a2.cif
_cod_data_source_block           shelx
_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/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032854--7032856.cif.
;
_cod_database_code               7032856
_shelxl_version_number           2013-4
_shelx_res_checksum              14408