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_4073387
_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         'C63 H50 Cl5 F3 N O3 P2 Pd S'
_chemical_formula_sum            'C63 H50 Cl5 F3 N O3 P2 Pd S'
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_chemical_name_systematic
; 
 ? 
;
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_cell_length_c                   17.1910(16)
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8764
_exptl_absorpt_correction_T_min  0.7209
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs vers. 2.03'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+9.3212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                9883
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700299b3.cif
_cod_data_source_block           PD-CN-10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4073387