A clothes-peg-shaped binuclear <i>trans</i>-bis(2-aminotroponato)palladium(II) complex bearing pentamethylene spacers
Komiya, Naruyoshi; Kageyama, Takeharu; Naito, Masaya; Naota, Takeshi; Acta Crystallographica Section C 69 (2013) 503–505; doi:10.1107/S0108270113004484

data_2018979
_publ_section_title
;
 A clothes-peg-shaped binuclear
 <i>trans</i>-bis(2-aminotroponato)palladium(II) complex bearing
 pentamethylene spacers
;
_journal_coeditor_code           OV3021
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              503
_journal_page_last               505
_journal_paper_doi               10.1107/S0108270113004484
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd (C19 H20 N2 O2)2]'
_chemical_formula_moiety         'C38 H40 N4 O4 Pd2'
_chemical_formula_sum            'C38 H40 N4 O4 Pd2'
_chemical_formula_weight         829.56
_chemical_name_systematic
<i>rac</i>-Bis{\m-<i>trans</i>-2,2'-[pentane-1,5-diylbis(azanediyl)]ditroponato}dipalladium(II)
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.282(3)
_cell_length_b                   17.740(3)
_cell_length_c                   11.608(2)
_cell_measurement_reflns_used    49440
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.06
_cell_volume                     3352.9(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1999)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1999)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 1999)'
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010) and ORTEPIII (Burnett & Johnson,
1996)
;
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            64124
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3829
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0272P)^2^+1.7779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                3452
_reflns_number_total             3829
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ov3021.cif
_cod_data_source_block           I
_cod_database_code               2018979
_cod_database_fobs_code          2018979