[μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(diphenylphosphinomethyl)benzene-1,4-diamine-κ^4^<i>P</i>,<i>P</i>':<i>P</i>'',<i>P</i>''']bis[bis(nitrato-κ<i>O</i>)palladium(II)]
Jiang, Xuan-Feng; Lian, Heng-Chi; Min, Zhong; Wang, Xiu-Jian; Lin, Jia-Huang; Acta Crystallographica Section E 65 (2009) m597–m598; doi:10.1107/S160053680901486X

data_2221712
_publ_section_title
'[\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(diphenylphosphinomethyl)benzene-1,4-diamine-\k^4^<i>P</i>,<i>P</i>':<i>P</i>'',<i>P</i>''']bis[bis(nitrato-\k<i>O</i>)palladium(II)]'
_journal_coeditor_code           HK2653
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m597
_journal_page_last               m598
_journal_paper_doi               10.1107/S160053680901486X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd2 (N O3)4 (C58 H52 N2 P4)]'
_chemical_formula_moiety         'C58 H52 N6 O12 P4 Pd2'
_chemical_formula_sum            'C58 H52 N6 O12 P4 Pd2'
_chemical_formula_weight         1361.74
_chemical_name_systematic
;[\m-<i>N</i>,<i>N</i>,<i>N',<i>N</i>'-Tetrakis(diphenylphosphinomethyl)benzene-
1,4-diamine-\k^4^<i>P/i>,<i>P/i>':<i>P/i>'',<i>P/i>''']bis[bis(nitrato-
\kO)palladium(II)]
;
_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                 92.937(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0715(2)
_cell_length_b                   21.3419(7)
_cell_length_c                   16.0283(5)
_cell_measurement_reflns_used    4249
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      11.3
_cell_volume                     2757.43(14)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Gemini S Untra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.1503
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13871
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                3511
_reflns_number_total             6838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2653.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2221712
_cod_database_fobs_code          2221712