Changes in ligand coordination mode induce bimetallic C–C coupling pathways
Jackman, Kyle M. K.; Liang, Guangchao; Boyle, Paul D.; Zimmerman, Paul M.; Blacquiere, Johanna M.; Dalton Transactions  (2022) –; doi:10.1039/D2DT00322H

data_7709562
_publ_section_title
;
 Changes in ligand coordination mode induce bimetallic C--C coupling
 pathways
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00322H
_journal_year                    2022
_chemical_formula_sum            'C50 H60 N2 O P2 Pd2'
_chemical_formula_weight         979.74
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                95.004(9)
_cell_angle_beta                 101.514(13)
_cell_angle_gamma                91.357(9)
_cell_formula_units_Z            2
_cell_length_a                   10.568(4)
_cell_length_b                   11.581(3)
_cell_length_c                   18.826(5)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.22
_cell_volume                     2247.1(12)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
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_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            171381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.802
_diffrn_reflns_theta_min         2.589
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         23901
_refine_ls_number_restraints     685
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+1.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16983
_reflns_number_total             23901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00322h3.cif
_cod_data_source_block           b21050
_cod_original_cell_volume        2247.3(12)
_cod_database_code               7709562
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.925
_shelx_res_checksum              4043