<i>cis</i>-Di-μ-oxido-bis[(<i>N</i>,<i>N</i>-diethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')oxidomolybdenum(V)](<i>Mo</i>—<i>Mo</i>) tetrahydrofuran monosolvate
Fernandes, José A.; Almeida Paz, Filipe A.; Romão, Carlos C.; Acta Crystallographica Section E 67 (2011) m288–m289; doi:10.1107/S1600536811003187

data_2229187
_publ_section_title
;
 <i>cis</i>-Di-\m-oxido-bis[(<i>N</i>,<i>N</i>-diethyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')oxidomolybdenum(V)](<i>Mo</i>---<i>Mo</i>)
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           PK2294
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m288
_journal_page_last               m289
_journal_paper_doi               10.1107/S1600536811003187
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo2 (C5 H10 N S2)2 O4], C4 H8 O'
_chemical_formula_moiety         'C10 H20 Mo2 N2 O4 S4, C4 H8 O'
_chemical_formula_sum            'C14 H28 Mo2 N2 O5 S4'
_chemical_formula_weight         624.50
_chemical_name_systematic
;
<i>cis</i>-Di-\m-oxido-bis[(<i>N</i>,<i>N</i>'-diethyldithiocarbamato-
\k^2^<i>S</i>,<i>S'</i>)oxidomolybdenum(V)] tetrahydrofuran monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.184(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8695(7)
_cell_length_b                   12.6025(7)
_cell_length_c                   14.4579(8)
_cell_measurement_reflns_used    9063
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.30
_cell_measurement_theta_min      2.61
_cell_volume                     2338.6(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48139
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         3.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1998)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.958
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         5649
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0219P)^2^+2.1445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                4661
_reflns_number_total             5649
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2294.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229187
_cod_database_fobs_code          2229187