Dimeric palladium 1,2,3-triazol-5-ylidene complexes ‒ synthesis, structure, reactivity and catalytic properties in Suzuki coupling
Lorkowski, Jan; Żak, Patrycja; Kubicki, Maciej; Pietraszuk, Cezary; Jędrzkiewicz, Dawid; Ejfler, Jolanta; New Journal of Chemistry 42 (2018) 10134–; doi:10.1039/C8NJ00981C

data_7057433
_publ_section_title
;
 Dimeric palladium 1,2,3-triazol-5-ylidene complexes -- synthesis,
 structure, reactivity and catalytic properties in Suzuki coupling
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10134
_journal_paper_doi               10.1039/C8NJ00981C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C26 H34 Cl4 N6 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C28 H38 Cl8 N6 Pd2'
_chemical_formula_weight         955.04
_space_group_crystal_system      triclinic
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_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
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_audit_update_record
;
2018-05-08 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.150(6)
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_cell_angle_gamma                108.730(6)
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_cell_measurement_reflns_used    3165
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.5250
_cell_measurement_theta_min      4.0220
_cell_volume                     916.18(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
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_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2413
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -12
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
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_refine_diff_density_max         1.736
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0222P)^2^+1.4785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3235
_reflns_number_total             3491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00981c2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7057433--7057436.cif.'
_cod_database_code               7057433
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54552