On the nature of optical activity in chiral transition metal complexes: [Pd(Me)2(BINAP)]
Fehn, Natalie; Strauss, Melanie; Jandl, Christian; Drees, Markus; Heiz, Ueli; Köhler, Klaus; Kartouzian, Aras; New Journal of Chemistry 47 (2023) 7961–7964; doi:10.1039/D3NJ00945A

data_7062414
_publ_section_title
;
 On the nature of optical activity in chiral transition metal complexes:
 [Pd(Me)2(BINAP)]
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7961
_journal_page_last               7964
_journal_paper_doi               10.1039/D3NJ00945A
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C46 H38 P2 Pd'
_chemical_formula_sum            'C46 H38 P2 Pd'
_chemical_formula_weight         759.10
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-02-26 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.32(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.949(4)
_cell_length_b                   11.507(4)
_cell_length_c                   13.750(4)
_cell_measurement_reflns_used    3674
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.7020
_cell_measurement_theta_min      2.5290
_cell_volume                     1784.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2017 (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15060
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack (1983), Parsons (2013)'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6131
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0230P)^2^] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                5277
_reflns_number_total             6131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3nj00945a2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7062414--7062415.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7062414
_shelx_res_checksum              48260