Mono(NCN-pincer palladium)-metalloporphyrin catalysts: evidence for supramolecular bimetallic catalysis
Suijkerbuijk, Bart M. J. M.; Schamhart, Daniël J.; Kooijman, Huub; Spek, Anthony L.; van Koten, Gerard; Klein Gebbink, Robertus J. M.; Dalton Transactions 39 (2010) 6198–6216; doi:10.1039/b925236n

data_7027945
_publ_section_title
;
 Mono(NCN-pincer palladium)-metalloporphyrin catalysts: evidence for
 supramolecular bimetallic catalysis
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              6198
_journal_page_last               6216
_journal_paper_doi               10.1039/b925236n
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C61 H62.81 Br1.19 Mg N6 O2'
_chemical_formula_sum            'C61 H62.81 Br1.19 Mg N6 O2'
_chemical_formula_weight         1030.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.826(12)
_cell_angle_beta                 99.512(11)
_cell_angle_gamma                90.753(17)
_cell_formula_units_Z            2
_cell_length_a                   9.6539(12)
_cell_length_b                   10.7179(12)
_cell_length_c                   28.370(4)
_cell_measurement_reflns_used    134675
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     2890.9(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.7750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'PLATON (MULABS)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1081
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9890
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0842
_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^)+(0.1231P)^2^+2.8736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                6033
_reflns_number_total             9890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            B925236Nsup1.cif
_cod_data_source_block           s3729a
_cod_database_code               7027945