A nanosized heterometallic {Zn2Ru3} coordination cage templated by various polyoxometalates.
Wang, Lei; Liu, Jun-Feng; Yang, Weiting; Yi, Fei-Yan; Dang, Song; Sun, Zhong-Ming; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17244–17247; doi:10.1039/c4dt02521k

data_7032775
_publ_section_title
;
 A nanosized heterometallic {Zn2Ru3} coordination cage templated by
 various polyoxometalates.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17244
_journal_page_last               17247
_journal_paper_doi               10.1039/c4dt02521k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C96 H66 Mo11 N18 O58 P Ru3 V Zn2'
_chemical_formula_weight         3970.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.5835(10)
_cell_length_b                   23.5835(10)
_cell_length_c                   48.792(4)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.30
_cell_volume                     23502(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            42000
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11544
_platon_squeeze_details
;
;
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.000076(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0977P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1681
_reflns_number_gt                3166
_reflns_number_total             5167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02521k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032774--7032777.cif.
;
_cod_original_cell_volume        23501(2)
_cod_original_sg_symbol_H-M      R-3C
_cod_database_code               7032775