Development of (quinolinyl)amido-based pincer palladium complexes: a robust and phosphine-free catalyst system for C‒H arylation of benzothiazoles
Pandiri, Hanumanprasad; Soni, Vineeta; Gonnade, Rajesh G.; Punji, Benudhar; New J. Chem. 41 (2017) 3543–; doi:10.1039/C7NJ00452D

data_7056145
_publ_section_title
;
 Development of (quinolinyl)amido-based pincer palladium complexes: a
 robust and phosphine-free catalyst system for C--H arylation of
 benzothiazoles
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              3543
_journal_paper_doi               10.1039/C7NJ00452D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C15 H18 Cl N3 O Pd'
_chemical_formula_sum            'C15 H18 Cl N3 O Pd'
_chemical_formula_weight         398.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-22 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_min      2.30
_cell_volume                     3060.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.975
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_exptl_absorpt_coefficient_mu    1.389
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+7.7246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2641
_reflns_number_total             2696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00452d2.cif
_cod_data_source_block           NNNPdCl_0m
_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/current/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 
;
_cod_database_code               7056145
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.665
_shelxl_version_number           2013-3
_shelx_res_checksum              12260
_solvent_exptl_crystal_recrystallization_method toluene-diethylether