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_7009396
_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            'C30 H20 Cl2 N2 Zn'
_chemical_formula_weight         544.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.510(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6724(17)
_cell_length_b                   9.0454(9)
_cell_length_c                   15.9192(20)
_cell_measurement_reflns_used    319
_cell_measurement_temperature    173(2)
_cell_volume                     2518.3(5)
_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  'Bruker SHELXTL V5'
_computing_structure_solution    'Bruker SHELXTL V5'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frame exposures 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25226
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.747
_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    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0026(2)
_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   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                4882
_reflns_number_total             5741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000651n.txt
_cod_data_source_block           24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2518.30(53)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009396