Room temperature C-H bond activation on a [PdI-PdI] platform
Henri Doucet; Jitendra K. Bera; Chem.Commun. 49 (2013) 9764–; doi:10.1039/c3cc44493g

data_7109885
_publ_section_title
;
 Room temperature C-H bond activation on a [PdI-PdI] platform
;
_journal_name_full               Chem.Commun.
_journal_page_first              9764
_journal_paper_doi               10.1039/c3cc44493g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C56 H46 Br N8 O Pd3 S4, 2.5(C6 H6), 3(B F4)'
_chemical_formula_sum            'C71 H61 B3 Br F12 N8 O Pd3 S4'
_chemical_formula_weight         1830.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.596(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.464(4)
_cell_length_b                   22.228(4)
_cell_length_c                   25.760(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.26
_cell_volume                     12643(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  '\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  0.1189
_diffrn_reflns_av_sigmaI/netI    0.2471
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37413
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.692
_exptl_absorpt_correction_T_max  0.7735
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             7288
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
 PLATON/SQUEEZE estimated the solvent-accessible
 region to contain a total of 672 electrons per unit cell. This amounts to 
 84 electrons per formula unit (z = 8). The electron densities
 were tentatively modeled as to two C6H6 molecules per formula unit. 
 These solvent molecules were included in the molecular formula
 for the calculation of the intensive properties.
;
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         20264
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2092
_reflns_number_gt                8979
_reflns_number_total             20264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44493g.txt
_cod_data_source_block           compound_3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7109885