Pd(diimine)Cl2 embedded heterometallic compounds with porous structures as efficient heterogeneous catalysts
Sheng-Li Huang; Ai-Quan Jia; Guo-Xin Jin; Chem.Commun. 49 (2013) 2403–; doi:10.1039/c3cc38714c

data_7108974
_publ_section_title
;
 Pd(diimine)Cl2 embedded heterometallic compounds with porous structures
 as efficient heterogeneous catalysts
;
_journal_name_full               Chem.Commun.
_journal_page_first              2403
_journal_paper_doi               10.1039/c3cc38714c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C24 H17 Cl4 N4 O10 Pd2 Tb'
_chemical_formula_weight         1034.94
_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                66.9190(10)
_cell_angle_beta                 87.9440(10)
_cell_angle_gamma                77.0270(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1570(7)
_cell_length_b                   14.7179(11)
_cell_length_c                   16.2237(13)
_cell_measurement_reflns_used    4051
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.56
_cell_volume                     1956.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13850
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        3.87
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         6.538
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1186P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                6554
_reflns_number_total             8422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc38714c.txt
_cod_data_source_block           mo_11130a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108974