Heteroaromatic Analogues of Dibenzylideneacetone (dba) and Pd02(het-dba)3Complexes: Effect of a Thienyl Moiety on the Reactivity of Pd0(η2-thn-dba)(PPh3)2/Pd0(PPh3)2(n= 1 or 2) and Pd0(η2-th2-dba)(dppe)/Pd0(dppe) in Oxidative Addition Reactions with Iodobenzene
Sehnal, Petr; Taghzouti, Hanaa; Fairlamb, Ian J. S.; Jutand, Anny; Lee, Adam F.; Whitwood, Adrian C.; Organometallics 28 (2009) 824–; doi:10.1021/om800975w

data_4068599
_publ_section_title
;
 Heteroaromatic Analogues of Dibenzylideneacetone (dba) and
 Pd02(het-dba)3Complexes: Effect of a Thienyl Moiety on the Reactivity of
 Pd0(\h2-thn-dba)(PPh3)2/Pd0(PPh3)2(n= 1 or 2) and
 Pd0(\h2-th2-dba)(dppe)/Pd0(dppe) in Oxidative Addition Reactions with
 Iodobenzene
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              824
_journal_paper_doi               10.1021/om800975w
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C15 H12 O S'
_chemical_formula_sum            'C15 H12 O S'
_chemical_formula_weight         240.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.304(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.883(6)
_cell_length_b                   5.7764(11)
_cell_length_c                   8.0092(16)
_cell_measurement_reflns_used    1779
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      3.17
_cell_volume                     1187.4(4)
_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'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5505
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1474
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0282P)^2^+2.0768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                1247
_reflns_number_total             1474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800975w_si_001.cif
_cod_data_source_block           ijf0713a_(3a)
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4068599