Electron-Deficient η1-Indenyl,η3-allylpalladium(II) Complexes Stabilized by Fluxional Non-covalent Interactions
Christophe Werlé; Mustapha Hamdaoui; Corinne Bailly; Xavier-Frédéric Le Goff; Lydia Brelot; Jean-Pierre Djukic; Journal of the American Chemical Society 135 (2013) 1715–1718; doi:10.1021/ja312003q

data_4119303
_publ_contact_author_address
;Institut de Chimie
Universite de Strasbourg
4 rue Blaise Pascal
67000 Strasbourg 
France
;
_publ_contact_author_email       djukic@unistra.fr
_publ_contact_author_name        'J.P. Djukic'
_publ_contact_author_phone       33(0)368851523
_publ_section_title
;
 Electron-Deficient \h1-Indenyl,\h3-allylpalladium(II) Complexes
 Stabilized by Fluxional Non-covalent Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1715
_journal_page_last               1718
_journal_paper_doi               10.1021/ja312003q
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C16 H14 Cr O3'
_chemical_formula_sum            'C16 H14 Cr O3'
_chemical_formula_weight         306.27
_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                 116.027(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6801(4)
_cell_length_b                   13.3358(7)
_cell_length_c                   13.5460(5)
_cell_measurement_reflns_used    7519
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      2.85
_cell_volume                     1409.01(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13230
_diffrn_reflns_theta_full        31.04
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7364
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0297P)^2^+1.2225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                3613
_reflns_number_total             4448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja312003q_si_002_08.cif
_cod_data_source_block           5a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4119303