New structures based on the mixed valence polyoxometalate cluster [V12B18O60H6]n−
Hermosilla-Ibáñez, Patricio; Car, Pierre Emmanuel; Vega, Andrés; Costamagna, Juan; Caruso, Francesco; Pivan, Jean-Yves; Fur, Eric Le; Spodine, Evgenia; Venegas-Yazigi, Diego; CrystEngComm 14 (2012) 5604–; doi:10.1039/c2ce25436k

data_7208305
_publ_section_title
;
 New structures based on the mixed valence polyoxometalate cluster
 [V12B18O60H6]n&#x2212;
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5604
_journal_paper_doi               10.1039/c2ce25436k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'(C2N2H9)(C2N2H10)[Zn(C2N2H8)2]3[V12B18O60H6].3H2O '
_chemical_formula_sum            'C16 H79 B18 N16 O63 V12 Zn3'
_chemical_formula_weight         2505.92
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.623(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   23.605(5)
_cell_length_b                   13.445(5)
_cell_length_c                   24.054(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7527(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49169
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    2.481
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12843
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.9351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                7303
_reflns_number_total             13060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25436k.txt
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7208305