Structurally characterized dipalladium(ii)-oxamate metallacyclophanes as efficient catalysts for sustainable Heck and Suzuki reactions in ionic liquids
Fortea-Pérez, Francisco Ramón; El Idrissi Moubtassim, Mouly Lahcen; Armentano, Donatella; De Munno, Giovanni; Julve, Miguel; Stiriba, Salah-Eddine; Inorganic Chemistry Frontiers 5 (2018) 2148–; doi:10.1039/C8QI00498F

data_4349870
_publ_section_title
;
 Structurally characterized dipalladium(ii)-oxamate metallacyclophanes as
 efficient catalysts for sustainable Heck and Suzuki reactions in ionic
 liquids
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2148
_journal_paper_doi               10.1039/C8QI00498F
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C104 H192 N12 O20 Pd2'
_chemical_formula_weight         2143.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-05-28 deposited with the CCDC.
2018-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                69.618(5)
_cell_angle_beta                 89.594(5)
_cell_angle_gamma                69.736(5)
_cell_formula_units_Z            1
_cell_length_a                   11.9627(13)
_cell_length_b                   14.2598(16)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      2.2
_cell_volume                     3039.8(6)
_computing_cell_refinement       'Bruker APEX'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
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_diffrn_reflns_theta_min         1.958
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.940
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       parallelepiped
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_exptl_crystal_size_max          0.240
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_platon_squeeze_details
;
;
_refine_diff_density_max         5.194
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9807
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_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0934
_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^)+(0.1656P)^2^+17.9469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             9807
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.938
_shelxl_version_number           2013-4
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