Dibenzofuran and dibenzothiophene based palladium(ii)/NHC catalysts ‒ synthesis and applications in C‒C bond formation
Karthik, Shanmugam; Gandhi, Thirumanavelan; New Journal of Chemistry 42 (2018) 15811–; doi:10.1039/C8NJ02989J

data_7057657
_publ_section_title
;
 Dibenzofuran and dibenzothiophene based palladium(ii)/NHC catalysts --
 synthesis and applications in C--C bond formation
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15811
_journal_paper_doi               10.1039/C8NJ02989J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C27 H21 Br2 N3 Pd S'
_chemical_formula_sum            'C27 H21 Br2 N3 Pd S'
_chemical_formula_weight         685.75
_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_block_doi                 10.5517/ccdc.csd.cc1zycx6
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-08-14 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
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_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     1288.0(11)
_computing_cell_refinement       'APEX2 (Bruker, 2014.3);SAINT (Bruker, 2014)'
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_computing_data_reduction
'SAINT (Bruker, 2014);SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep, Platon'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker D8 Venture PHOTON 100 CMOS diffractometer'
_diffrn_measurement_method       circular
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0743
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+1.3161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4443
_reflns_number_total             6395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02989j2.cif
_cod_data_source_block           shelx
_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 7057657.cif.
;
_cod_database_code               7057657
_shelx_estimated_absorpt_t_min   0.453
_shelx_estimated_absorpt_t_max   0.572
_shelxl_version_number           2014-3
_shelx_res_checksum              23099