Acetate-controlled demetalation in multiiron polyoxometalates: A triiron cluster trapped between β- and γ-Keggin isomers
Botar, Bogdan; Ellern, Arkady; Kögerler, Paul; Dalton Transactions  (2009) 5606–; doi:10.1039/b905211a

data_7001720
_publ_section_title
;
 Acetate-controlled demetalation in multiiron polyoxometalates: A
 triiron cluster trapped between \b- and \g-Keggin isomers
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5606
_journal_paper_doi               10.1039/b905211a
_journal_year                    2009
_chemical_formula_moiety
'C2 H7 Fe3 K10 O78 Si2 W20, 2(C2 H8 N), 20(H2 O)'
_chemical_formula_sum            'C6 H63 Fe3 K10 N2 O98 Si2 W20'
_chemical_formula_weight         6023.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.108(2)
_cell_angle_beta                 81.971(2)
_cell_angle_gamma                75.752(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3342(15)
_cell_length_b                   20.054(3)
_cell_length_c                   22.919(3)
_cell_measurement_reflns_used    6314
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.28
_cell_volume                     4939.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40780
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    24.169
_exptl_absorpt_correction_T_max  0.3779
_exptl_absorpt_correction_T_min  0.0498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            gold-yellow
_exptl_crystal_density_diffrn    4.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5346
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.952
_refine_diff_density_min         -2.918
_refine_diff_density_rms         0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1317
_refine_ls_number_reflns         14171
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+384.2278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                12080
_reflns_number_total             14171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905211a.txt
_cod_data_source_block           bb0218s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        4939.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001720