syn-Bimane as a chelating O-donor ligand for palladium(ii).
Das, Partha Jyoti; Diskin-Posner, Yael; Firer, Michael; Montag, Michael; Grynszpan, Flavio; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17123–17131; doi:10.1039/c6dt02141g

data_7041075
_publ_section_title
;
 syn-Bimane as a chelating O-donor ligand for palladium(ii).
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17123
_journal_page_last               17131
_journal_paper_doi               10.1039/c6dt02141g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C46 H42 N2 O2 P2 Pd, 2(B F4), C H Cl3, O'
_chemical_formula_sum            'C47 H43 B2 Cl3 F8 N2 O3 P2 Pd'
_chemical_formula_weight         1132.14
_chemical_name_common            'Cationic Pd-bimane complex'
_chemical_name_systematic        '[Pd(PPh3)2(syn-(Me,Me)bimane](BF4)2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-04-24 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.192(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2659(5)
_cell_length_b                   19.9135(7)
_cell_length_c                   15.1777(6)
_cell_measurement_reflns_used    20742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7280
_cell_measurement_theta_min      2.2600
_cell_volume                     4866.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_av_unetI/netI     0.1788
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            85375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.712
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       prism
_exptl_crystal_F_000             2288
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5562
_reflns_number_total             10723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02141g2.cif
_cod_data_source_block           miki1
_cod_database_code               7041075
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2014/6
_shelx_res_checksum              8462
_solvent_exptl_crystal_recrystallization_method 'CHCl3 and hexane'