##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
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#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     'SHELXL97'
_journal_date_recd_electronic     2011-02-15
_journal_date_accepted     2011-03-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2011
_journal_volume     67
_journal_issue      4
_journal_page_first     m514
_journal_page_last     m514
_journal_paper_category     QM
_journal_coeditor_code     FF2002
_publ_contact_author_name     'L.-J. Han'
_publ_contact_author_address
;
Department of Chemistry
tongji University
Shanghai 200092
People's Republic of China
;
_publ_contact_author_email     '08hanlij@tongji.edu.cn'
_publ_contact_author_phone     '0086-021-65987872'
_publ_section_title
;\
Tetrakis[μ-N,N'-bis(4-bromophenyl)formamidinato-\
κ²N:N']dimolybdenum(II) tetrahydrofuran solvate
;
loop_
    _publ_author_name
    _publ_author_address
    'L.-J. Han'
;
Department of Chemistry
Tongji University
Shanghai 200092
People's Republic of China
;
_publ_section_synopsis     .
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Tetrakis[μ-N,N'-bis(4-bromophenyl)
formamidinato-κ²N:N']dimolybdenum(II) tetrahydrofuran
solvate
;
_chemical_name_common     Mo2(C13H9N2Br2)4
_chemical_formula_moiety     'C52 H36 Br8 Mo2 N8, C4 H8 O'
_chemical_formula_sum     'C56 H44 Br8 Mo2 N8 O'
_chemical_formula_iupac     '[Mo2 (C13 H9 N2 Br2)4], C4 H8 O'
_chemical_formula_weight     1604.05
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     21.795(4)
_cell_length_b     10.077(2)
_cell_length_c     29.967(6)
_cell_angle_alpha     90.00
_cell_angle_beta     110.67(3)
_cell_angle_gamma     90.00
_cell_volume     6158(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3824
_cell_measurement_theta_min     2.56
_cell_measurement_theta_max     27.44
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.730
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3072
_exptl_absorpt_coefficient_mu     5.637
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2004)'
_exptl_absorpt_correction_T_min     0.429
_exptl_absorpt_correction_T_max     0.569
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'BRUKER SMART 1000'
_diffrn_measurement_method     'ω-scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     25098
_diffrn_reflns_av_R_equivalents     0.1193
_diffrn_reflns_av_sigmaI/netI     0.1078
_diffrn_reflns_theta_min     3.37
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     -26
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -36
_diffrn_reflns_limit_l_max     36
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     5995
_reflns_number_gt     3563
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0975
_refine_ls_R_factor_gt     0.0553
_refine_ls_wR_factor_gt     0.1191
_refine_ls_wR_factor_ref     0.1513
_refine_ls_goodness_of_fit_ref     1.007
_refine_ls_restrained_S_all     1.007
_refine_ls_number_reflns     5995
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0563P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.089
_refine_diff_density_min     -1.113
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.00036(7)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Mo' 'Mo' -1.6832 0.6857
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction     'SAINT-Plus (Bruker, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'XP (Sheldrick, 2008)'
_computing_publication_material
                           'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 20098)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mo Mo1 0.28396(3) 0.20871(5) 0.031782(19) 0.0376(2) Uani d . 1 . .
    N N1 0.2149(3) 0.1089(5) -0.07230(18) 0.0397(13) Uani d . 1 . .
    N N2 0.2911(3) 0.0167(4) -0.00225(18) 0.0385(13) Uani d . 1 . .
    N N3 0.3695(3) 0.2759(5) 0.01561(19) 0.0404(13) Uani d . 1 . .
    N N4 0.2950(3) 0.3690(5) -0.05383(18) 0.0405(13) Uani d . 1 . .
    Br Br1 0.05852(5) 0.01976(10) -0.28619(3) 0.0768(3) Uani d . 1 . .
    Br Br2 0.49853(4) -0.41859(7) 0.08672(3) 0.0659(3) Uani d . 1 . .
    Br Br3 0.64761(5) 0.06765(10) 0.13147(4) 0.0836(3) Uani d . 1 . .
    Br Br4 0.23690(6) 0.65632(11) -0.24584(3) 0.0954(4) Uani d . 1 . .
    C C1 0.2551(4) 0.0100(6) -0.0494(2) 0.0425(16) Uani d . 1 . .
    H H1A 0.2583 -0.0652 -0.0664 0.051 Uiso calc R 1 . .
    C C2 0.3574(4) 0.3392(6) -0.0260(2) 0.0438(16) Uani d . 1 . .
    H H2A 0.3919 0.3628 -0.0357 0.053 Uiso calc R 1 . .
    C C11 0.1773(3) 0.0879(6) -0.1214(2) 0.0380(15) Uani d . 1 . .
    C C12 0.1655(4) 0.1926(7) -0.1543(2) 0.0535(19) Uani d . 1 . .
    H H12A 0.1805 0.2772 -0.1434 0.064 Uiso calc R 1 . .
    C C13 0.1316(4) 0.1730(7) -0.2030(3) 0.061(2) Uani d . 1 . .
    H H13A 0.1260 0.2429 -0.2243 0.073 Uiso calc R 1 . .
    C C14 0.1062(4) 0.0477(8) -0.2194(3) 0.057(2) Uani d . 1 . .
    C C15 0.1144(4) -0.0577(7) -0.1874(3) 0.058(2) Uani d . 1 . .
    H H15A 0.0977 -0.1413 -0.1983 0.070 Uiso calc R 1 . .
    C C16 0.1481(4) -0.0353(7) -0.1390(3) 0.0530(19) Uani d . 1 . .
    H H16A 0.1515 -0.1041 -0.1176 0.064 Uiso calc R 1 . .
    C C21 0.3353(3) -0.0897(5) 0.0191(2) 0.0360(14) Uani d . 1 . .
    C C22 0.3289(4) -0.2199(6) -0.0001(2) 0.0482(18) Uani d . 1 . .
    H H22A 0.2927 -0.2411 -0.0268 0.058 Uiso calc R 1 . .
    C C23 0.3763(4) -0.3170(6) 0.0208(3) 0.0543(19) Uani d . 1 . .
    H H23A 0.3713 -0.4021 0.0080 0.065 Uiso calc R 1 . .
    C C24 0.4313(4) -0.2864(6) 0.0608(3) 0.0467(17) Uani d . 1 . .
    C C25 0.4366(3) -0.1634(6) 0.0815(2) 0.0451(17) Uani d . 1 . .
    H H25A 0.4722 -0.1442 0.1089 0.054 Uiso calc R 1 . .
    C C26 0.3889(4) -0.0670(6) 0.0615(2) 0.0472(18) Uani d . 1 . .
    H H26A 0.3925 0.0147 0.0767 0.057 Uiso calc R 1 . .
    C C31 0.4360(3) 0.2377(6) 0.0422(2) 0.0401(15) Uani d . 1 . .
    C C32 0.4763(4) 0.1811(6) 0.0178(2) 0.0462(17) Uani d . 1 . .
    H H32A 0.4607 0.1762 -0.0153 0.055 Uiso calc R 1 . .
    C C33 0.5399(4) 0.1330(7) 0.0446(3) 0.0512(18) Uani d . 1 . .
    H H33A 0.5662 0.0970 0.0291 0.061 Uiso calc R 1 . .
    C C34 0.5629(4) 0.1401(7) 0.0945(3) 0.0513(18) Uani d . 1 . .
    C C35 0.5243(4) 0.1974(6) 0.1187(3) 0.0514(19) Uani d . 1 . .
    H H35A 0.5403 0.2040 0.1518 0.062 Uiso calc R 1 . .
    C C36 0.4613(4) 0.2443(6) 0.0918(2) 0.0490(18) Uani d . 1 . .
    H H36A 0.4357 0.2810 0.1077 0.059 Uiso calc R 1 . .
    C C41 0.2845(3) 0.4385(6) -0.0982(2) 0.0406(16) Uani d . 1 . .
    C C42 0.2423(4) 0.5467(6) -0.1095(2) 0.0527(19) Uani d . 1 . .
    H H42A 0.2231 0.5759 -0.0881 0.063 Uiso calc R 1 . .
    C C43 0.2285(4) 0.6121(7) -0.1536(3) 0.064(2) Uani d . 1 . .
    H H43A 0.2004 0.6848 -0.1612 0.077 Uiso calc R 1 . .
    C C44 0.2570(4) 0.5676(7) -0.1857(3) 0.060(2) Uani d . 1 . .
    C C45 0.2992(4) 0.4573(7) -0.1745(3) 0.060(2) Uani d . 1 . .
    H H45A 0.3176 0.4271 -0.1963 0.072 Uiso calc R 1 . .
    C C46 0.3135(4) 0.3926(7) -0.1302(2) 0.0509(18) Uani d . 1 . .
    H H46A 0.3419 0.3204 -0.1224 0.061 Uiso calc R 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mo1 Mo1 7 2.1263(13) y
    Mo1 N3 . 2.192(5) y
    Mo1 N4 7 2.195(5) y
    Mo1 N1 7 2.198(5) y
    Mo1 N2 . 2.218(5) y
    N1 C1 . 1.345(8) ?
    N1 C11 . 1.424(7) ?
    N1 Mo1 7 2.198(5) ?
    N2 C1 . 1.353(8) ?
    N2 C21 . 1.432(7) ?
    N3 C2 . 1.341(8) ?
    N3 C31 . 1.439(8) ?
    N4 C2 . 1.353(8) ?
    N4 C41 . 1.448(7) ?
    N4 Mo1 7 2.195(5) ?
    Br1 C14 . 1.924(7) ?
    Br2 C24 . 1.929(7) ?
    Br3 C34 . 1.930(7) ?
    Br4 C44 . 1.919(7) ?
    C1 H1A . 0.9300 ?
    C2 H2A . 0.9300 ?
    C11 C12 . 1.404(8) ?
    C11 C16 . 1.410(9) ?
    C12 C13 . 1.398(9) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.396(10) ?
    C13 H13A . 0.9300 ?
    C14 C15 . 1.399(10) ?
    C15 C16 . 1.393(9) ?
    C15 H15A . 0.9300 ?
    C16 H16A . 0.9300 ?
    C21 C26 . 1.410(9) ?
    C21 C22 . 1.419(8) ?
    C22 C23 . 1.400(9) ?
    C22 H22A . 0.9300 ?
    C23 C24 . 1.398(10) ?
    C23 H23A . 0.9300 ?
    C24 C25 . 1.372(9) ?
    C25 C26 . 1.395(9) ?
    C25 H25A . 0.9300 ?
    C26 H26A . 0.9300 ?
    C31 C36 . 1.393(9) ?
    C31 C32 . 1.444(9) ?
    C32 C33 . 1.419(9) ?
    C32 H32A . 0.9300 ?
    C33 C34 . 1.401(9) ?
    C33 H33A . 0.9300 ?
    C34 C35 . 1.413(10) ?
    C35 C36 . 1.406(9) ?
    C35 H35A . 0.9300 ?
    C36 H36A . 0.9300 ?
    C41 C42 . 1.389(9) ?
    C41 C46 . 1.402(8) ?
    C42 C43 . 1.411(9) ?
    C42 H42A . 0.9300 ?
    C43 C44 . 1.390(10) ?
    C43 H43A . 0.9300 ?
    C44 C45 . 1.405(11) ?
    C45 C46 . 1.412(9) ?
    C45 H45A . 0.9300 ?
    C46 H46A . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Mo1 Mo1 N3 7 . 93.36(14) ?
    Mo1 Mo1 N4 7 7 92.14(14) ?
    N3 Mo1 N4 . 7 174.47(19) ?
    Mo1 Mo1 N1 7 7 92.07(14) ?
    N3 Mo1 N1 . 7 91.09(19) ?
    N4 Mo1 N1 7 7 89.39(19) ?
    Mo1 Mo1 N2 7 . 93.96(14) ?
    N3 Mo1 N2 . . 87.97(18) ?
    N4 Mo1 N2 7 . 90.97(18) ?
    N1 Mo1 N2 7 . 173.9(2) ?
    C1 N1 C11 . . 116.9(5) ?
    C1 N1 Mo1 . 7 117.3(4) ?
    C11 N1 Mo1 . 7 125.8(4) ?
    C1 N2 C21 . . 118.6(5) ?
    C1 N2 Mo1 . . 114.5(4) ?
    C21 N2 Mo1 . . 126.4(4) ?
    C2 N3 C31 . . 118.2(6) ?
    C2 N3 Mo1 . . 116.6(5) ?
    C31 N3 Mo1 . . 124.4(4) ?
    C2 N4 C41 . . 118.2(6) ?
    C2 N4 Mo1 . 7 117.3(4) ?
    C41 N4 Mo1 . 7 124.2(4) ?
    N1 C1 N2 . . 122.0(5) ?
    N1 C1 H1A . . 119.0 ?
    N2 C1 H1A . . 119.0 ?
    N3 C2 N4 . . 120.3(6) ?
    N3 C2 H2A . . 119.9 ?
    N4 C2 H2A . . 119.9 ?
    C12 C11 C16 . . 116.8(6) ?
    C12 C11 N1 . . 120.7(6) ?
    C16 C11 N1 . . 122.5(6) ?
    C13 C12 C11 . . 121.7(6) ?
    C13 C12 H12A . . 119.2 ?
    C11 C12 H12A . . 119.2 ?
    C14 C13 C12 . . 119.5(7) ?
    C14 C13 H13A . . 120.2 ?
    C12 C13 H13A . . 120.2 ?
    C13 C14 C15 . . 120.5(7) ?
    C13 C14 Br1 . . 120.0(6) ?
    C15 C14 Br1 . . 119.5(6) ?
    C16 C15 C14 . . 118.8(7) ?
    C16 C15 H15A . . 120.6 ?
    C14 C15 H15A . . 120.6 ?
    C15 C16 C11 . . 122.4(7) ?
    C15 C16 H16A . . 118.8 ?
    C11 C16 H16A . . 118.8 ?
    C26 C21 C22 . . 116.5(6) ?
    C26 C21 N2 . . 119.6(5) ?
    C22 C21 N2 . . 123.9(6) ?
    C23 C22 C21 . . 120.9(7) ?
    C23 C22 H22A . . 119.5 ?
    C21 C22 H22A . . 119.5 ?
    C24 C23 C22 . . 120.2(6) ?
    C24 C23 H23A . . 119.9 ?
    C22 C23 H23A . . 119.9 ?
    C25 C24 C23 . . 119.8(6) ?
    C25 C24 Br2 . . 120.7(5) ?
    C23 C24 Br2 . . 119.5(5) ?
    C24 C25 C26 . . 120.3(6) ?
    C24 C25 H25A . . 119.9 ?
    C26 C25 H25A . . 119.9 ?
    C25 C26 C21 . . 121.9(6) ?
    C25 C26 H26A . . 119.0 ?
    C21 C26 H26A . . 119.0 ?
    C36 C31 N3 . . 121.4(6) ?
    C36 C31 C32 . . 118.4(6) ?
    N3 C31 C32 . . 120.0(6) ?
    C33 C32 C31 . . 119.7(6) ?
    C33 C32 H32A . . 120.1 ?
    C31 C32 H32A . . 120.1 ?
    C34 C33 C32 . . 119.7(7) ?
    C34 C33 H33A . . 120.1 ?
    C32 C33 H33A . . 120.1 ?
    C33 C34 C35 . . 121.0(7) ?
    C33 C34 Br3 . . 120.1(6) ?
    C35 C34 Br3 . . 118.8(6) ?
    C36 C35 C34 . . 118.7(7) ?
    C36 C35 H35A . . 120.6 ?
    C34 C35 H35A . . 120.6 ?
    C31 C36 C35 . . 122.3(7) ?
    C31 C36 H36A . . 118.9 ?
    C35 C36 H36A . . 118.9 ?
    C42 C41 C46 . . 120.8(6) ?
    C42 C41 N4 . . 118.7(6) ?
    C46 C41 N4 . . 120.3(6) ?
    C41 C42 C43 . . 119.9(6) ?
    C41 C42 H42A . . 120.0 ?
    C43 C42 H42A . . 120.0 ?
    C44 C43 C42 . . 119.8(7) ?
    C44 C43 H43A . . 120.1 ?
    C42 C43 H43A . . 120.1 ?
    C43 C44 C45 . . 120.4(7) ?
    C43 C44 Br4 . . 119.3(6) ?
    C45 C44 Br4 . . 120.3(6) ?
    C44 C45 C46 . . 119.9(7) ?
    C44 C45 H45A . . 120.1 ?
    C46 C45 H45A . . 120.1 ?
    C41 C46 C45 . . 119.2(6) ?
    C41 C46 H46A . . 120.4 ?
    C45 C46 H46A . . 120.4 ?
