Poly[[[μ~4~-4,4'-carbonylbis(benzene-3,4-dicarboxylato)]tetrakis(1,10-phenanthroline)dipalladium(II)] dihydrate]
Li, Zhong-Fang; Wang, Su-Wen; Zhang, Qian; Yu, Xian-Jin; Acta Crystallographica Section E 63 (2007) m2312–m2312; doi:10.1107/S1600536807039050

data_2215253
_publ_section_title
;Poly[[[\m~4~-4,4'-carbonylbis(benzene-3,4-dicarboxylato)]tetrakis(1,10-phenanthroline)dipalladium(II)]
 dihydrate]
;
_journal_coeditor_code           RK2033
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2312
_journal_page_last               m2312
_journal_paper_doi               10.1107/S1600536807039050
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd2 (C17 H6 O9) (C12 H8 N2)4], 2H2 O'
_chemical_formula_moiety         'C65 H38 N8 O9 Pd2, 2(H2 O)'
_chemical_formula_sum            'C65 H42 N8 O11 Pd2'
_chemical_formula_weight         1323.91
_chemical_name_systematic
;
Poly[[[\m~4~-4,4'-carbonylbis(benzene-3,4-dicarboxylato)]tetrakis(1,10-\
phenanthroline)dipalladium(II)] dihydrate]
;
_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_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.786(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.483(2)
_cell_length_b                   10.0027(10)
_cell_length_c                   23.7133(15)
_cell_measurement_reflns_used    4924
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      1.78
_cell_volume                     5429.3(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21160
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.9167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.858
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.053P)^2^+2.9034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                3659
_reflns_number_total             4924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2033.cif
_cod_data_source_block           I
_cod_original_cell_volume        5429.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215253
_cod_database_fobs_code          2215253