<i>catena</i>-Poly[[bis(<i>p</i>-toluenesulfonato-κ<i>O</i>)palladium(II)]bis(μ-1,3-di-4-pyridylpropane-κ^2^<i>N</i>:<i>N</i>')]
Wang, Suwen; Yang, Tianyu; Li, Zhongfang; Yu, Xianjin; Acta Crystallographica Section E 65 (2009) m1116–; doi:10.1107/S1600536809032760

data_2223006
_publ_section_title
<i>catena</i>-Poly[[bis(<i>p</i>-toluenesulfonato-\k<i>O</i>)palladium(II)]bis(\m-1,3-di-4-pyridylpropane-\k^2^<i>N</i>:<i>N</i>')]
_journal_coeditor_code           BX2229
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1116
_journal_paper_doi               10.1107/S1600536809032760
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd (C7 H7 O3 S)2 (C13 H14 N2)2]'
_chemical_formula_moiety         'C40 H42 N4 O6 Pd S2'
_chemical_formula_sum            'C40 H42 N4 O6 Pd S2'
_chemical_formula_weight         845.3
_chemical_name_systematic
;
<i>catena</i>-Poly[[bis(<i>p</i>-toluenesulfonato-
\k<i>O</i>)palladium(II)]bis(\m-1,3-di-4-pyridylpropane-
\k^2^<i>N</i>:<i>N</i>')]
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.818(2)
_cell_length_b                   17.4359(10)
_cell_length_c                   9.3341(10)
_cell_measurement_reflns_used    7795
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.36
_cell_volume                     3876.3(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0675
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18799
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.7971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2761
_reflns_number_total             3374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2229.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223006
_cod_database_fobs_code          2223006