Generation of cluster capsules (Ih) from decomposition products of a smaller cluster (Keggin-Td) while surviving ones get encapsulated: species with core‒shell topology formed by a fundamental symmetry-driven reaction
Müller, Achim; Das, Samar K.; Bögge, Hartmut; Schmidtmann, Marc; Botar, Alexandru; Patrut, Adrian; Chemical Communications  (2001) 657–; doi:10.1039/b009518b

data_7114767
_publ_section_title
;
 Generation of cluster capsules (Ih) from decomposition products of a
 smaller cluster (Keggin-Td) while surviving ones get encapsulated:
 species with core--shell topology formed by a fundamental symmetry-driven
 reaction
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              657
_journal_paper_doi               10.1039/b009518b
_journal_year                    2001
_chemical_formula_sum            'C30 H365 Fe30 Mo84 O482 P'
_chemical_formula_weight         18205.65
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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            4
_cell_length_a                   36.8470(15)
_cell_length_b                   34.9365(15)
_cell_length_c                   34.8592(15)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      21.56
_cell_measurement_theta_min      2.17
_cell_volume                     44874(3)
_computing_cell_refinement       'Bruker AXS SAINT'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics
'Crystal Impact: DIAMOND; Bruker AXS: SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART'
_diffrn_measurement_method       omega-scan
_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  0.1554
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            113792
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.328
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.5280
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             34896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.894
_refine_diff_density_min         -3.101
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1481
_refine_ls_number_reflns         20083
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0731
_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^)+(0.0800P)^2^+2500.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                10583
_reflns_number_total             20083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009518b.txt
_cod_data_source_block           oxibal
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7114767