Cs2Pd3(P2O7)2 and Cs2Pd3(As2O7)2: A 3D Palladium Phosphate with a Tunnel Structure and a 2D Palladium Arsenate Containing Strings of Palladium Atoms
Kwang-Hwa Lii; Sue-Lein Wang; Fen-Ling Liao; Inorganic Chemistry 43 (2004) 2499–2502; doi:10.1021/ic035438p

data_4310867
_publ_section_title
;
 Cs2Pd3(P2O7)2 and Cs2Pd3(As2O7)2: A 3D Palladium Phosphate with a Tunnel
 Structure and a 2D Palladium Arsenate Containing Strings of Palladium
 Atoms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2499
_journal_page_last               2502
_journal_paper_doi               10.1021/ic035438p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         Cs2Pd3(As2O7)2
_chemical_formula_sum            'As4 Cs2 O14 Pd3'
_chemical_formula_weight         1108.7
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2510(10)
_cell_length_b                   16.2510(10)
_cell_length_c                   5.9681(5)
_cell_measurement_temperature    295(2)
_cell_volume                     1576.15(19)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11119
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    16.34
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   'empirical based on symmetry equivalents'
_exptl_crystal_colour            maroon
_exptl_crystal_density_diffrn    4.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.316
_refine_ls_extinction_coef       0.00000(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.974
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                1603
_reflns_number_total             1951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035438psi20031215_072215_2.cif
_cod_data_source_block           ot19m
_cod_original_cell_volume        1576.2(4)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4310867