Cation-Induced Synthesis of New Polyoxopalladates
Zheng-Guo Lin; Bo Wang; Jie Cao; Bao-Kuan Chen; Yuan-Zhe Gao; Ying-Nan Chi; Chong Xu; Xian-Qiang Huang; Ruo-Dan Han; Shuang-Yue Su; Chang-Wen Hu; Inorganic Chemistry 51 (2012) 4435–4437; doi:10.1021/ic300428g

data_4329005
_publ_contact_author_email       cwhu@bit.edu.cn
_publ_contact_author_name        'Changwen Hu'
_publ_section_title
;
 Cation-Induced Synthesis of New Polyoxopalladates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4435
_journal_page_last               4437
_journal_paper_doi               10.1021/ic300428g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Na6 O39 Pd12 Se8 Zn'
_chemical_formula_weight         2735.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_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                   18.662(5)
_cell_length_b                   12.713(4)
_cell_length_c                   18.492(5)
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.44
_cell_volume                     4387(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0875
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18787
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    12.128
_exptl_absorpt_correction_T_max  0.113
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SMART'
_exptl_crystal_colour            Redbrown
_exptl_crystal_density_diffrn    4.142
_exptl_crystal_description       Block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.802
_refine_diff_density_min         -3.264
_refine_diff_density_rms         0.518
_refine_ls_extinction_coef       0.000134(13)
_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   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+425.5804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                3379
_reflns_number_total             4063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300428g_si_002_5.cif
_cod_data_source_block           compound4
_cod_database_code               4329005