Enclosing classical polyoxometallates in silver nanoclusters.
Wang, Zhi; Sun, Yi-Ming; Qu, Qing-Ping; Liang, Yu-Xin; Wang, Xing-Po; Liu, Qing-Yun; Kurmoo, Mohamedally; Su, Hai-Feng; Tung, Chen-Ho; Sun, Di; Nanoscale 11 (2019) 10927–10931; doi:10.1039/c9nr04045e

data_1552761
_publ_section_title
;
 Enclosing classical polyoxometallates in silver nanoclusters.
;
_journal_issue                   22
_journal_name_full               Nanoscale
_journal_page_first              10927
_journal_page_last               10931
_journal_paper_doi               10.1039/c9nr04045e
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         '0.13(C384 H960 Ag352 Cl96 Mo48 O152 S216)'
_chemical_formula_sum            'C48 H120 Ag44 Cl12 Mo6 O19 S27'
_chemical_formula_weight         7614.37
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-03-04 deposited with the CCDC.	2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.558(4)
_cell_length_b                   32.558(4)
_cell_length_c                   32.558(4)
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.137
_cell_measurement_theta_min      2.167
_cell_volume                     34512(7)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23949
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.822
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0726 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.8475. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.931
_exptl_crystal_description       block
_exptl_crystal_F_000             28128
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.758
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1359
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+5847.5532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                995
_reflns_number_total             1359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nr04045e2.cif
_cod_data_source_block           SD_Ag44b
_cod_original_cell_volume        34512(13)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               1552761
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.845
_shelx_estimated_absorpt_t_min   0.759
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-Mo1
 1.68 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_shelx_res_checksum              62669
_shelx_fab_checksum              37792
_olex2_submission_special_instructions 'No special instructions were received'