pH-dependent assembly of two polyoxometalate host-guest structural isomers based on Keggin polyoxoanion templates.
Zhang, Lei; Yang, Wenbin; Kuang, Xiaofei; Wu, Xiaoyuan; Lu, Canzhong; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16328–16334; doi:10.1039/c4dt02050b

data_7032186
_publ_section_title
;
 pH-dependent assembly of two polyoxometalate host-guest structural
 isomers based on Keggin polyoxoanion templates.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16328
_journal_page_last               16334
_journal_paper_doi               10.1039/c4dt02050b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C72 H48 Ag6 Cl2 N24 O42 Si W12'
_chemical_formula_weight         4873.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.228(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6655(5)
_cell_length_b                   18.8656(3)
_cell_length_c                   24.6036(5)
_cell_measurement_reflns_used    15073
_cell_measurement_temperature    100.00(15)
_cell_measurement_theta_max      29.1940
_cell_measurement_theta_min      2.7560
_cell_volume                     10048.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(15)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  mirror
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26956
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    14.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12632
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    3.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8808
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         4.118
_refine_diff_density_min         -3.808
_refine_diff_density_rms         0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         10410
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0428P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                9095
_reflns_number_total             10410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02050b2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
'Adding full bibliography for 7032185--7032186.cif.'
_cod_original_cell_volume        10048.4(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7032186