Synthesis and application of binuclear α-diimine nickel/palladium catalysts with a conjugated backbone.
Zhu, Liang; Fu, Zhi-Sheng; Pan, Hui-Jie; Feng, Wei; Chen, Changle; Fan, Zhi-Qiang; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2900–2906; doi:10.1039/c3dt51782a

data_7028411
_publ_section_title
;
 Synthesis and application of binuclear \a-diimine nickel/palladium
 catalysts with a conjugated backbone.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2900
_journal_page_last               2906
_journal_paper_doi               10.1039/c3dt51782a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C64 H78 Cl2 N4 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H82 Cl6 N4 Pd2'
_chemical_formula_weight         1356.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3028(6)
_cell_length_b                   14.8149(4)
_cell_length_c                   23.5131(5)
_cell_measurement_reflns_used    8031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4775
_cell_measurement_theta_min      2.8774
_cell_volume                     6724.0(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\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  0.0577
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28239
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6248
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0721P)^2^+24.1285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                4318
_reflns_number_total             6248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51782a.txt
_cod_data_source_block           1
_cod_database_code               7028411