A Rare and Highly Oxidized Mo25.5+Unit Stabilized by Oxo Anions and Supported by Formamidinate Bridges
Cotton, F. Albert; Murillo, Carlos A.; Yu, Rongmin; Zhao, Qinliang; Inorganic Chemistry 45 (2006) 9046–9052; doi:10.1021/ic061352v

data_4333070
_publ_section_title
;
 A Rare and Highly Oxidized Mo25.5+Unit Stabilized by Oxo Anions and
 Supported by Formamidinate Bridges
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9046
_journal_page_last               9052
_journal_paper_doi               10.1021/ic061352v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C90 H54 F36 Mo4 N12 O2, C H2 Cl2, F6 Sb, O'
_chemical_formula_sum            'C91 H56 Cl2 F42 Mo4 N12 O3 Sb'
_chemical_formula_weight         2740.07
_chemical_name_common            '[Mo2(DmCF3F)3]2O2SbF6, H2O, CH2Cl2'
_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                72.523(7)
_cell_angle_beta                 86.086(7)
_cell_angle_gamma                81.596(6)
_cell_formula_units_Z            2
_cell_length_a                   14.296(5)
_cell_length_b                   15.033(5)
_cell_length_c                   24.294(8)
_cell_measurement_reflns_used    21886
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.248
_cell_measurement_theta_min      2.162
_cell_volume                     4925(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       \w-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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26193
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8939
_exptl_absorpt_correction_T_min  0.7009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.899
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1471
_refine_ls_number_reflns         17200
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+12.3982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                11627
_reflns_number_total             17200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061352vsup1.cif
_cod_data_source_block           xl3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4333070