Structural Consequences of an Extreme Difference between theTransInfluence of the Donor Atoms in a Palladacycle
Koller, Stephan G.; Martín-Romo, Raquel; Melero, José S.; Colquhoun, Victoria P.; Schildbach, Daniel; Strohmann, Carsten; Villafañe, Fernando; Organometallics 33 (2014) 7329–; doi:10.1021/om501100y

data_4084989
_publ_section_title
;
 Structural Consequences of an Extreme Difference between
 theTransInfluence of the Donor Atoms in a Palladacycle
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7329
_journal_paper_doi               10.1021/om501100y
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C27 H35 B F4 N Pd Si'
_chemical_formula_sum            'C27.5 H37 B Cl F4 N Pd Si'
_chemical_formula_weight         638.33
_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_date             2014-01-06T17:23:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.502(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.555(3)
_cell_length_b                   9.4599(9)
_cell_length_c                   20.025(2)
_cell_measurement_temperature    173(2)
_cell_volume                     5634.7(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics
;
        Ortep-3 (Farrugia, 1997) and Schakal 92 (Keller, 1992)
;
_computing_publication_material  'wingx (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15663
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.8499
_exptl_absorpt_correction_T_min  0.7866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs V. 2.01 (Bruker AXS, 1999)'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+9.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                4608
_reflns_number_total             5530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501100y_si_002.cif
_cod_data_source_block           01daniem
_cod_depositor_comments
'Adding full bibliography for 4084989--4084991.cif.'
_cod_original_cell_volume        5634.6(10)
_cod_original_sg_symbol_H-M      C12/c1
_cod_original_formula_sum        'C27.50 H37 B Cl F4 N Pd Si'
_cod_database_code               4084989