Syntheses and structural aspects of six-membered palladacyclic complexes derived from N,N′,N′′-triarylguanidines with N- or S-thiocyanate ligands
Saxena, Priya; Thomas, Jisha Mary; Sivasankar, Chinnappan; Thirupathi, Natesan; New Journal of Chemistry 43 (2019) 2307–; doi:10.1039/C8NJ04167A

data_7058058
_publ_section_title
;
 Syntheses and structural aspects of six-membered palladacyclic complexes
 derived from N,N&#x2032;,N&#x2032;&#x2032;-triarylguanidines with N- or
 S-thiocyanate ligands
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2307
_journal_paper_doi               10.1039/C8NJ04167A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         '3(C29 H34 N7 O3 P Pd S), 2(C7 H8)'
_chemical_formula_sum            'C101 H118 N21 O9 P3 Pd3 S3'
_chemical_formula_weight         2278.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-12-14 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0936P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.2205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13404
_reflns_number_total             21700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04167a2.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058049--7058061.cif.
;
_cod_database_code               7058058
_shelx_shelxl_version_number     2016/6
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_shelx_res_checksum              1401