Reactions of a {Mo16}-type polyoxometalate cluster with electrophiles: a synthetic, theoretical and magnetic investigation.
Long, De-Liang; Kögerler, Paul; Farrugia, Louis J.; Cronin, Leroy; Dalton transactions (Cambridge, England : 2003)  (2005) 1372–1380; doi:10.1039/b419301f

data_7008231
_publ_section_title
;
 Reactions of a {Mo16}-type polyoxometalate cluster with electrophiles:
 a synthetic, theoretical and magnetic investigation.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1372
_journal_page_last               1380
_journal_paper_doi               10.1039/b419301f
_journal_year                    2005
_chemical_formula_moiety
'(Mo7 Fe2 O33 H18 2-), 2(C6 H13 N4 +), 2(H2 O)'
_chemical_formula_sum            'C12 H48 Fe2 Mo7 N8 O35'
_chemical_formula_weight         1647.86
_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                90.00
_cell_angle_beta                 111.4250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.3614(5)
_cell_length_b                   12.3987(2)
_cell_length_c                   16.2413(2)
_cell_measurement_reflns_used    11770
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      1.500
_cell_volume                     8128.3(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'WinGX, (Farrugia, 1999)'
_computing_publication_material  'WinGX, (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       Omega
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22456
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.898
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  1.207
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'WinGX, (Farrugia, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6416
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.96
_refine_diff_density_rms         0.16
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         7982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+187.5032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                7558
_reflns_number_total             7982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b419301f.txt
_cod_data_source_block           compound_6
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8128.33(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008231