Building blocks as disposition in solution: [{MoVIO3(H2O)}10{VIVO(H2O)}20{(MoVI/MoVI5O21)(H2O)3}10({MoVIO2(H2O)2}5/2)2 ({NaSO4}5)2]20−, a giant spherical cluster with unusual structural features of interest for supramolecular and magneto chemistry
Müller, Achim; Koop, Michael; Bögge, Hartmut; Schmidtmann, Marc; Peters, Frank; Kögerler, Paul; Chemical Communications  (1999) 1885–; doi:10.1039/a904724g

data_7115177
_publ_section_title
;
 Building blocks as disposition in solution:
 [{MoVIO3(H2O)}10{VIVO(H2O)}20{(MoVI/MoVI5O21)(H2O)3}10({MoVIO2(H2O)2}5/2)2
 ({NaSO4}5)2]20&#x2212;, a giant spherical cluster with unusual structural
 features of interest for supramolecular and magneto chemistry
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1885
_journal_paper_doi               10.1039/a904724g
_journal_year                    1999
_chemical_formula_sum            'H480 Mo75 Na30 O550 S10 V20'
_chemical_formula_weight         18508.44
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.065(2)
_cell_length_b                   43.157(2)
_cell_length_c                   26.9461(12)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      1.56
_cell_volume                     53046(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.486
_diffrn_measured_fraction_theta_max 0.486
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            155219
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.23
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.3202
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violett
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'oblique plate'
_exptl_crystal_F_000             35920.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.620
_refine_diff_density_min         -2.658
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2718
_refine_ls_number_reflns         57074
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1700.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                33490
_reflns_number_total             57074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904724g.txt
_cod_data_source_block           cooper
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'A30 H480 M N O625 S10 V20' to 'H480 Mo75 Na30 O550 S10 V20'.

 Antanas Vaitkus,
 2017-01-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1700.0000P] 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^)+(0.0800P)^2^+1700.0000P] 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        53045(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'H480 S10 MO75 V20 NA30 O550 '
_cod_database_code               7115177