Opening the paddlewheel: unusual coordination of [Mo(2)] dumbbells in the chain structures of A[Mo(2)(CF(3)SO(3))(5)]·2CF(3)SO(3)H (A = Na, Rb, Cs).
Neuschulz, Kai; Penning, Miriam; Groß, Lynn; Klüner, Thorsten; Wickleder, Mathias S.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4685–4691; doi:10.1039/c2dt12196d

data_7018597
_publ_section_title
;
 Opening the paddlewheel: unusual coordination of [Mo(2)] dumbbells in the
 chain structures of A[Mo(2)(CF(3)SO(3))(5)]&#x00B7;2CF(3)SO(3)H (A = Na,
 Rb, Cs).
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4685
_journal_page_last               4691
_journal_paper_doi               10.1039/c2dt12196d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '(Na+), (Mo2+)2, (CF3SO3-)5, (CF3SO3H)2'
_chemical_formula_sum            'C7 H0 F21 Mo2 Na O21 S7'
_chemical_formula_weight         1258.36
_chemical_name_common
;
Sodium-dimolybdenum(II)-penta(trifluormethanesulfonate)-
trifluormethanesulfonic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                81.776(11)
_cell_angle_beta                 75.209(10)
_cell_angle_gamma                62.649(10)
_cell_formula_units_Z            4
_cell_length_a                   13.7139(11)
_cell_length_b                   14.3392(14)
_cell_length_c                   21.340(2)
_cell_measurement_reflns_used    555
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     3602.2(7)
_computing_cell_refinement       'IPDS I (Stoe & Cie)'
_computing_data_collection       'IPDS I (Stoe & Cie)'
_computing_data_reduction        'X-RED 1.22 (Stoe & Cie 2001)'
_computing_molecular_graphics    'Diamond 3.2e (Brandenburg 2010)'
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'IPDS-I, Stoe & Cie'
_diffrn_measurement_method       '\f Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44445
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.8829
_exptl_absorpt_correction_T_min  0.7717
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.22 (Stoe & Cie 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         13199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                7648
_reflns_number_total             13199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12196d.txt
_cod_data_source_block           c:\kn66\kn66
_cod_original_cell_volume        3602.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018597