Inorganic crown: the host-guest chemistry of a high nuclearity 'Celtic-ring' isopolyoxotungstate [H12W36O120]12-.
Long, De-Liang; Brücher, Oliver; Streb, Carsten; Cronin, Leroy; Dalton transactions (Cambridge, England : 2003)  (2006) 2852–2860; doi:10.1039/b515935k

data_7006963
_publ_section_title
;
 Inorganic crown: the host-guest chemistry of a high nuclearity
 'Celtic-ring' isopolyoxotungstate [H12W36O120]12-.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2852
_journal_page_last               2860
_journal_paper_doi               10.1039/b515935k
_journal_year                    2006
_chemical_formula_moiety         'C60 H120 Ba1 Na2 O178 W36'
_chemical_formula_sum            'C54 H197 Ba1.5 N9 Na O168 W36'
_chemical_formula_weight         10508.81
_chemical_name_common            'Compound ob193'
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_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                   27.3739(4)
_cell_length_b                   35.1269(6)
_cell_length_c                   20.9520(4)
_cell_measurement_reflns_used    216015
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.407
_cell_measurement_theta_min      1.51
_cell_volume                     20146.6(6)
_computing_cell_refinement       'POSTREF (CCP4 1994)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'EVAL-14 (Duisenberg, Kroon-Batenburg & Schreur 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w and \p 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  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            84809
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    20.859
_exptl_absorpt_correction_T_max  0.3675
_exptl_absorpt_correction_T_min  0.0621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             18748
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.54
_refine_diff_density_rms         0.36
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         17021
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+426.5451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1780
_reflns_number_gt                11213
_reflns_number_total             17021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515935k.txt
_cod_data_source_block           ob193
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C54 H197 Ba1.50 N9 Na O168 W36'
_cod_database_code               7006963