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_7057434
_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         'C36 H38 Cl4 N6 Pd2, 0.25 (H2 O)'
_chemical_formula_sum            'C36 H38.5 Cl4 N6 O0.25 Pd2'
_chemical_formula_weight         913.83
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-05-08 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.34530(16)
_cell_length_c                   21.9179(5)
_cell_measurement_reflns_used    13343
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      75.3820
_cell_measurement_theta_min      4.0060
_cell_volume                     3939.13(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28475
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.421
_diffrn_reflns_theta_min         4.034
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_correction_T_min  0.18053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prism
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.529
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_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0338P)^2^+2.5747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3289
_reflns_number_total             3558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00981c2.cif
_cod_data_source_block           3c
_cod_depositor_comments
'Adding full bibliography for 7057433--7057436.cif.'
_cod_original_cell_volume        3939.14(14)
_cod_original_formula_sum        'C36 H38.50 Cl4 N6 O0.25 Pd2'
_cod_database_code               7057434
_shelxl_version_number           2013-4
_shelx_res_checksum              42166