The unexpected case of reactions of halogens and interhalogens with halide substituted Pd(ii) σ-butadienyl complexes.
Scattolin, Thomas; Visentin, Fabiano; Santo, Claudio; Bertolasi, Valerio; Canovese, Luciano; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11560–11567; doi:10.1039/c6dt01964a

data_7039755
_publ_section_title
;
 The unexpected case of reactions of halogens and interhalogens with
 halide substituted Pd(ii) \s-butadienyl complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11560
_journal_page_last               11567
_journal_paper_doi               10.1039/c6dt01964a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C25 H27 Br Cl N O8 Pd S'
_chemical_formula_sum            'C25 H27 Br Cl N O8 Pd S'
_chemical_formula_weight         723.30
_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
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8460(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8374(2)
_cell_length_b                   17.9906(7)
_cell_length_c                   17.3653(5)
_cell_measurement_reflns_used    25898
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.18
_cell_volume                     3071.73(16)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997); PARST (Nardelli, 1995); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25898
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.104
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SORTAV (Blessing, Acta Cryst., 1995, A51, 33)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                6219
_reflns_number_total             8905
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c6dt01964a2.cif
_cod_data_source_block           Pd1
_cod_depositor_comments          'Adding full bibliography for 7039755.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7039755