The transformation of polyoxometalates in the formation of intercluster compound [Ag41(α-SiW10O37)((t)BuC[triple bond, length as m-dash]C)27(CH3CN)3][β-SiW12O40].
Liu, Kuan-Guan; Liu, Xi-Yan; Guan, Zong-Jie; Shi, Kang; Lin, Yu-Mei; Wang, Quan-Ming; Chemical communications (Cambridge, England) 52 (2016) 3801–3804; doi:10.1039/c6cc00524a

data_7118667
_publ_section_title
;
 The transformation of polyoxometalates in the formation of intercluster
 compound [Ag41(\a-SiW10O37)((t)BuC[triple bond, length as
 m-dash]C)27(CH3CN)3][\b-SiW12O40].
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3801
_journal_page_last               3804
_journal_paper_doi               10.1039/c6cc00524a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C176 H266 Ag41 B0 F0 N7 O78 Si2 W22'
_chemical_formula_weight         12251.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-19 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.876(2)
_cell_angle_beta                 90.485(2)
_cell_angle_gamma                92.908(2)
_cell_formula_units_Z            2
_cell_length_a                   20.0748(4)
_cell_length_b                   26.1979(6)
_cell_length_c                   28.8126(6)
_cell_measurement_reflns_used    38562
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      28.5112
_cell_measurement_theta_min      3.2861
_cell_volume                     14622.7(6)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies.'
_computing_data_collection       'CrysAlisPro, Agilent Technologies.'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            94267
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    11.350
_exptl_absorpt_correction_T_max  0.3682
_exptl_absorpt_correction_T_min  0.2345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         4.280
_refine_diff_density_min         -4.080
_refine_diff_density_rms         0.409
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2942
_refine_ls_number_reflns         51270
_refine_ls_number_restraints     882
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0953P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                36516
_reflns_number_total             51270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00524a2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118667.cif.
;
_cod_original_cell_volume        14622.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7118667