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_4329002
_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            'Na11 O118 Pd30 Se20'
_chemical_formula_weight         6912.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 99.2720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7840(7)
_cell_length_b                   19.7970(8)
_cell_length_c                   36.8698(14)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.34
_cell_volume                     13531.5(9)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            78107
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    9.404
_exptl_absorpt_correction_T_max  0.152
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SMART'
_exptl_crystal_colour            redbrown
_exptl_crystal_density_diffrn    3.393
_exptl_crystal_description       Block
_exptl_crystal_F_000             12500
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.815
_refine_diff_density_rms         0.240
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1612
_refine_ls_number_reflns         23014
_refine_ls_number_restraints     2132
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0529P)^2^+301.0379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                18969
_reflns_number_total             23821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300428g_si_002_2.cif
_cod_data_source_block           compound1
_cod_database_code               4329002