Palladium(ii) ligated with a selenated (Se, C<sub>NHC</sub>, N<sup>-</sup>)-type pincer ligand: an efficient catalyst for Mizoroki-Heck and Suzuki-Miyaura coupling in water.
Sharma, Kamal Nayan; Satrawala, Naveen; Srivastava, Avinash Kumar; Ali, Munsaf; Joshi, Raj Kumar; Organic & biomolecular chemistry 17 (2019) 8969–8976; doi:10.1039/c9ob01674k

data_7157181
_publ_section_title
;
 Palladium(ii) ligated with a selenated (Se, C<sub>NHC</sub>,
 N<sup>-</sup>)-type pincer ligand: an efficient catalyst for
 Mizoroki-Heck and Suzuki-Miyaura coupling in water.
;
_journal_issue                   40
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8969
_journal_page_last               8976
_journal_paper_doi               10.1039/c9ob01674k
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         'C24 H36 Cl N3 O Pd Se'
_chemical_formula_sum            'C24 H36 Cl N3 O Pd Se'
_chemical_formula_weight         603.37
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-11-02 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
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_computing_molecular_graphics    Ortep3
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5508
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane and methanol'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.240
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.664
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1181P)^2^+12.6307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3824
_reflns_number_total             4927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob01674k2.cif
_cod_data_source_block           Complex1
_cod_original_cell_volume        12624.5(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7157181
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.566
_shelx_estimated_absorpt_t_max   0.707
_shelx_res_checksum              35713
_shelx_hkl_checksum              34473