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_7018599
_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         '(Cs+), (Mo2+)2, (CF3SO3-)5, (CF3SO3H)2'
_chemical_formula_sum            'C7 H2 Cs F21 Mo2 O21 S7'
_chemical_formula_weight         1370.30
_chemical_name_common
;
Cesium-dimolybdenum(II)-penta(trifluormethanesulfonate)-
trifluormethanesulfonic acid
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 113.476(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5840(12)
_cell_length_b                   14.9472(8)
_cell_length_c                   11.7437(13)
_cell_measurement_reflns_used    451
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      1.9
_cell_volume                     1865.1(3)
_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 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24977
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.8747
_exptl_absorpt_correction_T_min  0.7599
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.22 (Stoe & Cie 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.728
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.728
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                2767
_reflns_number_total             4543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12196d.txt
_cod_data_source_block           c:\mpa4c\mpa4c
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7018599