Tetrakis(μ-pentafluorobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(tetrahydrofuran-κ<i>O</i>)molybdenum(II)]
Han, Li-Juan; Acta Crystallographica Section E 67 (2011) m1289–m1290; doi:10.1107/S1600536811033411

data_2231719
_publ_section_title
;
 Tetrakis(\m-pentafluorobenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(tetrahydrofuran-\k<i>O</i>)molybdenum(II)]
;
_journal_coeditor_code           WM2516
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1289
_journal_page_last               m1290
_journal_paper_doi               10.1107/S1600536811033411
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo2 (C7 F5 O2)4 (C4 H8 O)2]'
_chemical_formula_moiety         'C36 H16 F20 Mo2 O10'
_chemical_formula_sum            'C36 H16 F20 Mo2 O10'
_chemical_formula_weight         1180.37
_chemical_name_common            'Mo2(O O C C6 F5)4'
_chemical_name_systematic
;
Tetrakis(\m-pentafluorobenzoato-\k^2^<i>O</i>:<i>O'</i>)bis[(tetrahydrofuran-
\k<i>O</i>)molybdenum(II)]
;
_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                75.657(4)
_cell_angle_beta                 80.658(4)
_cell_angle_gamma                86.813(2)
_cell_formula_units_Z            2
_cell_length_a                   11.101(4)
_cell_length_b                   12.113(4)
_cell_length_c                   15.741(5)
_cell_measurement_reflns_used    5431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.44
_cell_volume                     2023.2(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg,1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10491
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         6988
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0456P)^2^+1.0297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                5663
_reflns_number_total             6988
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2516.cif
_cod_data_source_block           I
_cod_original_cell_volume        2023.3(11)
_cod_database_code               2231719
_cod_database_fobs_code          2231719