A three-dimensional adamantane-like nanoscopic cage built from four iodide-bridged triangular Mo3S7 cluster units.
Falvello, Larry R; Llusar, Rosa; Triguero, Sonia; Vicent, Cristian; Chemical communications (Cambridge, England) 34 (2009) 3440–3442; doi:10.1039/b823223g

data_7104517
_publ_section_title
;
 A three-dimensional adamantane-like nanoscopic cage built from four
 iodide-bridged triangular Mo3S7 cluster units.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3440
_journal_page_last               3442
_journal_paper_doi               10.1039/b823223g
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C78 H72 I19 Mo12 O2 P3 S28'
_chemical_formula_weight         5594.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_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                   19.086(4)
_cell_length_b                   19.086(4)
_cell_length_c                   19.086(4)
_cell_measurement_reflns_used    7919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.39
_cell_volume                     6953(3)
_computing_cell_refinement       'SAINT V6.02A (Bruker, 2000)'
_computing_data_collection       'SMART V5.624 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.02A (Bruker, 2000)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 85.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 Apex'
_diffrn_measurement_method       \w-scans
_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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51071
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    5.753
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details
'refinement of absolute structure parameter (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0497P)^2^+70.9584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                1760
_reflns_number_total             2278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b823223g.txt
_cod_data_source_block           (PPh4)3[2]
_cod_database_code               7104517