Highly active NHC‒Pd(ii) complexes for cross coupling of aryl chlorides and arylboronic acids: an investigation of the effect of remote bulky groups
Han, Fangwai; Xu, Ying; Zhu, Rongjiao; Liu, Guiyan; Chen, Chen; Wang, Jianhui; New Journal of Chemistry 42 (2018) 7422–; doi:10.1039/C8NJ01047A

data_7057250
_publ_section_title
;
 Highly active NHC--Pd(ii) complexes for cross coupling of aryl chlorides
 and arylboronic acids: an investigation of the effect of remote bulky
 groups
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7422
_journal_paper_doi               10.1039/C8NJ01047A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C77 H62 Cl6 N4 Pd'
_chemical_formula_weight         1362.40
_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'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-02-25 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                67.6860(10)
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_cell_angle_gamma                87.070(2)
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_computing_cell_refinement       'Bruker SMART'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -25
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+2.9079P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12120
_reflns_number_total             16228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01047a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057250--7057253.cif.
;
_cod_database_code               7057250
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.929
_shelxl_version_number           2013-2
_shelx_res_checksum              25655