1H NMR spectroscopic identification of binding modes of 2,2′-bipyridine ligands in complexes of square-planar d8 metal ions
Shen, Wei-Zheng; Trötscher-Kaus, Gabriele; Lippert, Bernhard; Dalton Transactions  (2009) 8203–8214; doi:10.1039/b904173g

data_7002360
_publ_section_title
;
 1H NMR spectroscopic identification of binding modes of
 2,2&#x2032;-bipyridine ligands in complexes of square-planar d8 metal
 ions
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8203
_journal_page_last               8214
_journal_paper_doi               10.1039/b904173g
_journal_year                    2009
_chemical_formula_moiety         'C30 H28 N10 O2 Pd2, 2(Cl O4), 3(H2 O)'
_chemical_formula_sum            'C30 H34 Cl2 N10 O13 Pd2'
_chemical_formula_weight         1026.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-04-20
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.762(3)
_cell_length_b                   24.089(5)
_cell_length_c                   11.850(2)
_cell_measurement_reflns_used    2997
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     3639.0(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5884
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.126
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                1736
_reflns_number_total             2997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904173g.txt
_cod_data_source_block           718935_shen1
_cod_original_cell_volume        3639.1(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002360