Assembly of a metal-organic framework by sextuple intercatenation of discrete adamantane-like cages.
Kuang, Xiaofei; Wu, Xiaoyuan; Yu, Rongmin; Donahue, James P.; Huang, Jinshun; Lu, Can-Zhong; Nature chemistry 2 (2010) 461–465; doi:10.1038/nchem.618

data_1508031
_publ_section_title
;
 Assembly of a metal-organic framework by sextuple intercatenation of
 discrete adamantane-like cages.
;
_journal_issue                   6
_journal_name_full               'Nature chemistry'
_journal_page_first              461
_journal_page_last               465
_journal_paper_doi               10.1038/nchem.618
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C40 H40 Ag26 N60 O80 P2 W24'
_chemical_formula_sum            'C40 H40 Ag26 N60 O80 P2 W24'
_chemical_formula_weight         9920.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           224
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.3329(5)
_cell_length_b                   19.3329(5)
_cell_length_c                   19.3329(5)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.3548
_cell_volume                     7225.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19675
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    22.564
_exptl_absorpt_correction_T_max  0.1904
_exptl_absorpt_correction_T_min  0.1574
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedrol
_exptl_crystal_F_000             8736
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         6.204
_refine_diff_density_min         -2.756
_refine_diff_density_rms         0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1749P)^2^+258.3534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2356
_reflns_number_gt                1163
_reflns_number_total             1205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.618-s2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pn-3m
_cod_database_code               1508031