Conformational Changes and Anion−Cation Interactions in Palladium-Cyclometalated BINAP and Chiraphos Cationic Complexes. A Structural Study via NMR and X-ray Methods
Nama, Devendrababu; Butti, Pietro; Pregosin, Paul S.; Organometallics 26 (2007) 4942–; doi:10.1021/om700299b

data_4073388
_publ_section_title
;
 Conformational Changes and Anion&#x2212;Cation Interactions in
 Palladium-Cyclometalated BINAP and Chiraphos Cationic Complexes. A
 Structural Study via NMR and X-ray Methods
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4942
_journal_paper_doi               10.1021/om700299b
_journal_volume                  26
_journal_year                    2007
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C57 H47 Cl6 F3 N O3 P2 Pd S'
_chemical_formula_sum            'C57 H47 Cl6 F3 N O3 P2 Pd S'
_chemical_formula_weight         1264.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
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_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90.00
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_cell_length_b                   12.8673(10)
_cell_length_c                   36.642(3)
_cell_measurement_temperature    200(2)
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_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.8133
_exptl_absorpt_correction_T_min  0.6948
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs vers. 2.03'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+1.9572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            om700299b4.cif
_cod_data_source_block           PD-CD-22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4073388