Ligand exchange and stereodynamics in the cationic palladium(II)‒π-allyl complex of 2,2'-bis(pyridyl)-1,1'-binaphthalene, a novel atropisomeric N,N-ligand
Charmant, Jonathan P. H.; Fallis, Ian A.; Hunt, Neil J.; Lloyd-Jones, Guy C.; Murray, Martin; Nowak, Thorsten; Journal of the Chemical Society, Dalton Transactions  (2000) 1723–; doi:10.1039/b000651n

data_7009397
_publ_section_title
;
 Ligand exchange and stereodynamics in the cationic
 palladium(II)--\p-allyl complex of
 2,2'-bis(pyridyl)-1,1'-binaphthalene, a novel atropisomeric N,N-ligand
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1723
_journal_paper_doi               10.1039/b000651n
_journal_year                    2000
_chemical_formula_sum            'C34 H25 F3 N2 O3 Pd S'
_chemical_formula_weight         705.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.95(2)
_cell_angle_beta                 80.42(2)
_cell_angle_gamma                85.26(2)
_cell_formula_units_Z            4
_cell_length_a                   10.766(3)
_cell_length_b                   15.359(4)
_cell_length_c                   18.607(4)
_cell_measurement_reflns_used    98
_cell_measurement_temperature    173(2)
_cell_volume                     3023.2(13)
_computing_cell_refinement       'Bruker SMART v4'
_computing_data_collection       'Bruker SMART v4'
_computing_data_reduction        'Bruker SAINT v4'
_computing_molecular_graphics    'Bruker SHELXTL v5'
_computing_publication_material  'Bruker SHELXTL v5'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'Frames, each covering 0.3 deg. in \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25936
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 G.M. Sheldrick. SADABS: A program for absorption correction with the
 Siemens SMART system; University of G\"ottingen: Germany, 1996. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00096(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         10584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                8225
_reflns_number_total             10584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000651n.txt
_cod_data_source_block           25
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3023.1(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009397