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_4329003
_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            'K5 O61 Pd15 Se10'
_chemical_formula_weight         3557.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            12
_cell_length_a                   34.428(2)
_cell_length_b                   24.9433(17)
_cell_length_c                   23.3876(16)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.39
_cell_volume                     20084(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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61300
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    9.783
_exptl_absorpt_correction_T_max  0.209
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SMART'
_exptl_crystal_colour            Redbrown
_exptl_crystal_density_diffrn    3.529
_exptl_crystal_description       Block
_exptl_crystal_F_000             19356
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.545
_refine_diff_density_min         -3.332
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         12829
_refine_ls_number_restraints     852
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0653
_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^)+(0.1361P)^2^+83.9947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2319
_reflns_number_gt                8094
_reflns_number_total             13075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300428g_si_002_3.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;

2021-11-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'K30 O366 Pd90 Se60'
_cod_original_formula_weight         21342.60
_cod_original_formula_units_Z            2
_cod_database_code               4329003