High-connected strategy of polyoxometalates towards model of core‒shell nanostructure
Yang, Yanan; Gong, Jingjing; Zhang, Weisong; Zhang, Hengchao; Zhang, Lili; Liu, Yang; Huang, Hui; Hu, Hailiang; Kang, Zhenhui; RSC Advances 2 (2012) 6414–; doi:10.1039/c2ra20605f

data_7238657
_publ_section_title
;
 High-connected strategy of polyoxometalates towards model of core--shell
 nanostructure
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              6414
_journal_paper_doi               10.1039/c2ra20605f
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         '[Ag6(C2H3N4S)4S2][H3PW12O40](H2O)2'
_chemical_formula_sum            'C8 H19 Ag6 N16 O42 P S6 W12'
_chemical_formula_weight         4088.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 101.585(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9493(12)
_cell_length_b                   14.0796(17)
_cell_length_c                   19.906(2)
_cell_measurement_reflns_used    7039
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.386
_cell_measurement_theta_min      2.525
_cell_volume                     2731.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19021
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    27.613
_exptl_absorpt_correction_T_max  0.1363
_exptl_absorpt_correction_T_min  0.1130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    4.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.962
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0477P)^2^+166.2726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                4077
_reflns_number_total             4764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra20605f.txt
_cod_data_source_block           FUNSOM-5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2731.7(6)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7238657