A hydrogen-bonded cluster with ‘onion-type’ structure, encapsulated and induced by a spherical cluster shell: [(H2O)n⊂ MoVI72MoV60O372(HCO2)30(H2O)72]42−
Müller, Achim; Fedin, Vladimir P.; Kuhlmann, Christoph; Bögge, Hartmut; Schmidtmann, Marc; Chemical Communications  (1999) 927–; doi:10.1039/a809856e

data_7110444
_publ_section_title
;
 A hydrogen-bonded cluster with &#x2018;onion-type&#x2019; structure,
 encapsulated and induced by a spherical cluster shell: [(H2O)n&#x2282;
 MoVI72MoV60O372(HCO2)30(H2O)72]42&#x2212;
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              927
_journal_paper_doi               10.1039/a809856e
_journal_year                    1999
_chemical_formula_sum            'C60 H872 Mo132 N42 Na30 O814'
_chemical_formula_weight         28565.78
_chemical_name_systematic        ?
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   32.4214(10)
_cell_length_b                   32.4214(10)
_cell_length_c                   73.249(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      0.78
_cell_volume                     66680(4)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       '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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.1316
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       84
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            115045
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         0.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.93
_exptl_absorpt_correction_T_max  0.4900
_exptl_absorpt_correction_T_min  0.3036
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             41736.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.629
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.992
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         25930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_obs          0.0784
_refine_ls_shift/esd_max         0.279
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3061
_refine_ls_wR_factor_obs         0.2237
_reflns_number_observed          12308
_reflns_number_total             26137
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809856esup1.cif
_cod_data_source_block           aball
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C60 H872 A30 M N43 O946' to 'C60 H872 Mo132 N42 Na30 O814'.

 Antanas Vaitkus,
 2017-01-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        66679.9(39)
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'H872 C60 MO132 N42 NA30 O814 '
_cod_database_code               7110444