Poly[aqua(μ~4~-benzene-1,3-dicarboxylato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')bis(imidazole-κ<i>N</i>)palladium(II)]
Hao, Lu-Jiang; Yu, Tong-Li; Acta Crystallographica Section E 63 (2007) m2555–m2555; doi:10.1107/S1600536807044315

data_2215711
_publ_section_title
Poly[aqua(\m~4~-benzene-1,3-dicarboxylato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')bis(imidazole-\k<i>N</i>)palladium(II)]
_journal_coeditor_code           ZL2039
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2555
_journal_page_last               m2555
_journal_paper_doi               10.1107/S1600536807044315
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd (C8 H4 O4) (C3 H4 N2)2 (H2 O)]'
_chemical_formula_moiety         'C14 H14 N4 O5 Pd'
_chemical_formula_sum            'C14 H14 N4 O5 Pd'
_chemical_formula_weight         424.69
_chemical_name_systematic
;
Poly[aqua(\m~4~-benzene-1,3-dicarboxylato-\k^4^O:O':O'':O''')
bis(imidazole-\kN)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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5814(17)
_cell_length_b                   19.426(4)
_cell_length_c                   10.118(2)
_cell_measurement_reflns_used    3516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.67
_cell_volume                     1675.4(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 (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8842
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                2523
_reflns_number_total             3280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2039.cif
_cod_data_source_block           I
_cod_original_cell_volume        1675.5(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215711
_cod_database_fobs_code          2215711