Isomerization reaction of head-to-head alpha-pyridonato-bridged ethylenediaminepalladium(II) binuclear complex, [Pd2(en)2(C5H4NO)2]2+, in aqueous solution.
Iwatsuki, Satoshi; Itou, Tomohiro; Ito, Hideaki; Mori, Hiroki; Uemura, Kuzuhiro; Yokomori, Yushinobu; Ishihara, Koji; Matsumoto, Kazuko; Dalton transactions (Cambridge, England : 2003)  (2006) 1497–1504; doi:10.1039/b515743a

data_7006946
_publ_section_title
;
 Isomerization reaction of head-to-head alpha-pyridonato-bridged
 ethylenediaminepalladium(II) binuclear complex, [Pd2(en)2(C5H4NO)2]2+,
 in aqueous solution.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1497
_journal_page_last               1504
_journal_paper_doi               10.1039/b515743a
_journal_year                    2006
_chemical_formula_sum            'C14 H24 Cl2 N6 O10 Pd2'
_chemical_formula_weight         720.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.215(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.785(3)
_cell_length_b                   8.6908(17)
_cell_length_c                   21.083(4)
_cell_measurement_reflns_used    1005
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.453
_cell_measurement_theta_min      2.967
_cell_volume                     2338.9(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      120(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13752
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  588
_diffrn_standards_number         293
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.7710
_exptl_absorpt_correction_T_min  0.3827
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0548P)^2^+0.3563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                4499
_reflns_number_total             5206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515743a.txt
_cod_data_source_block           HHPD2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2339.0(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006946