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_4310866
_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(P2O7)2
_chemical_formula_sum            'Cs2 O14 P4 Pd3'
_chemical_formula_weight         932.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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            4
_cell_length_a                   7.6061(4)
_cell_length_b                   14.2820(7)
_cell_length_c                   14.1840(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1540.81(13)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5684
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    8.602
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   'empirical based on symmetry equivalents'
_exptl_crystal_colour            olive
_exptl_crystal_density_diffrn    4.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.190
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.00043(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   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+1.6423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                1903
_reflns_number_total             1917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035438psi20031215_072215_1.cif
_cod_data_source_block           au40m
_cod_database_code               4310866