Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Juan Faus'
_publ_contact_author_address     
;
University of Valencia
Burjassot, (Valencia)
46100
SPAIN
;

_publ_contact_author_email       JUAN.FAUS@UV.ES

_publ_section_title              
;
X-ray Structure of [ReCl4(ox)Cu(pyim)2] : A New
ReIVCuII Ferrimagnetic Chain
;
loop_
_publ_author_name
'Juan Faus'
'G.De Munno'
'Miguel Julve'
'F. Lloret'
'Jose Martinez-Lillo'

data_1
_database_code_depnum_ccdc_archive 'CCDC 651165'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Cl4 Cu N6 O4 Re'
_chemical_formula_weight         769.89

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1456(2)
_cell_length_b                   16.8003(4)
_cell_length_c                   15.6593(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5680(10)
_cell_angle_gamma                90.00
_cell_volume                     2403.62(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8828
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      34.43

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    6.400
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         37.79
_reflns_number_total             12565
_reflns_number_gt                9596
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker-Nonius SAINT'
_computing_cell_refinement       'Bruker-Nonius SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+1.4322P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12565
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.32349(3) 0.923027(18) 0.801520(18) 0.03658(6) Uani 1 1 d . . .
N1 N 0.4487(2) 0.84970(11) 0.87802(12) 0.0314(3) Uani 1 1 d . . .
N2 N 0.4559(2) 0.88659(11) 0.71504(12) 0.0351(4) Uani 1 1 d . . .
N3 N 0.6301(3) 0.80540(15) 0.68185(17) 0.0578(7) Uani 1 1 d . . .
H3A H 0.6985 0.7704 0.6870 0.069 Uiso 1 1 calc R . .
C3 C 0.4769(4) 0.89325(17) 0.62850(17) 0.0486(6) Uani 1 1 d . . .
H3B H 0.4261 0.9274 0.5911 0.058 Uiso 1 1 calc R . .
C4 C 0.5828(5) 0.84234(19) 0.6071(2) 0.0632(9) Uani 1 1 d . . .
H4A H 0.6170 0.8338 0.5528 0.076 Uiso 1 1 calc R . .
C5 C 0.5509(3) 0.83351(13) 0.74528(17) 0.0370(5) Uani 1 1 d . . .
C6 C 0.5561(3) 0.81338(14) 0.83583(15) 0.0343(4) Uani 1 1 d . . .
C7 C 0.6574(3) 0.76425(18) 0.8765(2) 0.0530(7) Uani 1 1 d . . .
H7A H 0.7303 0.7399 0.8462 0.064 Uiso 1 1 calc R . .
C8 C 0.6487(3) 0.75182(19) 0.9630(2) 0.0565(7) Uani 1 1 d . . .
H8A H 0.7177 0.7202 0.9923 0.068 Uiso 1 1 calc R . .
C9 C 0.5382(3) 0.78628(18) 1.00547(18) 0.0503(6) Uani 1 1 d . . .
H9A H 0.5295 0.7769 1.0635 0.060 Uiso 1 1 calc R . .
C10 C 0.4391(3) 0.83528(15) 0.96168(16) 0.0403(5) Uani 1 1 d . . .
H10A H 0.3641 0.8587 0.9910 0.048 Uiso 1 1 calc R . .
N4 N 0.1413(2) 0.93954(12) 0.72463(13) 0.0374(4) Uani 1 1 d . . .
N5 N 0.2116(2) 0.98751(11) 0.88121(12) 0.0331(4) Uani 1 1 d . . .
N6 N 0.0228(2) 1.06711(13) 0.89543(15) 0.0441(5) Uani 1 1 d . . .
H6A H -0.0586 1.0915 0.8844 0.053 Uiso 1 1 calc R . .
C11 C 0.2280(3) 1.02486(16) 0.95872(16) 0.0427(5) Uani 1 1 d . . .
H11A H 0.3058 1.0175 0.9983 0.051 Uiso 1 1 calc R . .
C12 C 0.1115(3) 1.07480(17) 0.96881(18) 0.0480(6) Uani 1 1 d . . .
H12A H 0.0953 1.1073 1.0155 0.058 Uiso 1 1 calc R . .
C13 C 0.0873(2) 1.01442(14) 0.84439(15) 0.0338(4) Uani 1 1 d . . .
C14 C 0.0425(3) 0.98724(15) 0.75888(16) 0.0389(5) Uani 1 1 d . . .
C15 C -0.0877(3) 1.0058(2) 0.7146(2) 0.0612(8) Uani 1 1 d . . .
H15A H -0.1554 1.0395 0.7384 0.073 Uiso 1 1 calc R . .
C16 C -0.1151(4) 0.9734(2) 0.6349(3) 0.0756(11) Uani 1 1 d . . .
H16A H -0.2015 0.9856 0.6041 0.091 Uiso 1 1 calc R . .
C17 C -0.0168(4) 0.9242(2) 0.6016(2) 0.0684(10) Uani 1 1 d . . .
H17A H -0.0350 0.9015 0.5480 0.082 Uiso 1 1 calc R . .
C18 C 0.1102(4) 0.90792(18) 0.6474(2) 0.0536(7) Uani 1 1 d . . .
H18A H 0.1776 0.8736 0.6242 0.064 Uiso 1 1 calc R . .
Re1 Re 0.404363(9) 1.165923(5) 0.684965(6) 0.03187(3) Uani 1 1 d . . .
Cl1 Cl 0.21286(9) 1.11457(6) 0.60119(5) 0.0653(2) Uani 1 1 d . . .
Cl2 Cl 0.41514(8) 1.28636(4) 0.61200(5) 0.05721(18) Uani 1 1 d . . .
Cl3 Cl 0.24537(8) 1.21633(5) 0.78462(5) 0.05550(17) Uani 1 1 d . . .
Cl4 Cl 0.57832(8) 1.10732(4) 0.59807(4) 0.04942(14) Uani 1 1 d . . .
O1 O 0.42630(18) 1.06692(9) 0.76084(10) 0.0348(3) Uani 1 1 d . . .
O2 O 0.57879(18) 1.19859(9) 0.76543(11) 0.0358(3) Uani 1 1 d . . .
O3 O 0.7471(2) 1.14807(12) 0.85632(13) 0.0463(4) Uani 1 1 d . . .
O4 O 0.5690(3) 1.01215(12) 0.86288(14) 0.0599(6) Uani 1 1 d . . .
C1 C 0.5381(3) 1.06584(13) 0.81458(14) 0.0330(4) Uani 1 1 d . . .
C2 C 0.6327(2) 1.14247(13) 0.81335(14) 0.0310(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.03307(13) 0.04501(15) 0.03147(13) -0.00293(11) -0.00067(10) 0.01398(11)
N1 0.0285(8) 0.0325(8) 0.0332(9) 0.0002(7) 0.0026(7) 0.0011(6)
N2 0.0408(10) 0.0341(9) 0.0305(9) -0.0020(7) 0.0033(7) 0.0043(8)
N3 0.0733(17) 0.0493(12) 0.0535(14) 0.0095(11) 0.0324(13) 0.0264(12)
C3 0.0647(17) 0.0465(14) 0.0350(12) 0.0037(10) 0.0077(12) 0.0059(12)
C4 0.094(3) 0.0554(17) 0.0425(15) 0.0026(12) 0.0316(17) 0.0146(16)
C5 0.0394(11) 0.0313(10) 0.0412(12) 0.0009(9) 0.0120(9) 0.0052(8)
C6 0.0332(10) 0.0329(9) 0.0373(11) 0.0032(8) 0.0052(8) 0.0039(8)
C7 0.0451(14) 0.0588(16) 0.0557(16) 0.0126(13) 0.0089(12) 0.0227(13)
C8 0.0544(16) 0.0616(18) 0.0531(16) 0.0113(13) -0.0020(13) 0.0218(14)
C9 0.0542(16) 0.0597(16) 0.0367(13) 0.0069(12) 0.0001(11) 0.0123(13)
C10 0.0385(11) 0.0479(13) 0.0348(11) -0.0022(10) 0.0046(9) 0.0059(10)
N4 0.0353(9) 0.0376(9) 0.0386(10) -0.0038(8) -0.0061(8) 0.0056(8)
N5 0.0302(8) 0.0345(9) 0.0345(9) -0.0014(7) 0.0021(7) 0.0039(7)
N6 0.0369(10) 0.0481(11) 0.0480(12) -0.0007(9) 0.0076(9) 0.0127(9)
C11 0.0436(13) 0.0501(13) 0.0341(11) -0.0022(10) -0.0003(10) -0.0003(11)
C12 0.0539(15) 0.0521(15) 0.0389(13) -0.0097(11) 0.0099(11) 0.0028(12)
C13 0.0298(9) 0.0368(10) 0.0353(10) 0.0030(8) 0.0055(8) 0.0055(8)
C14 0.0336(11) 0.0403(11) 0.0423(12) 0.0004(9) -0.0037(9) 0.0064(9)
C15 0.0438(15) 0.074(2) 0.0641(19) -0.0095(16) -0.0155(13) 0.0215(14)
C16 0.061(2) 0.086(3) 0.076(2) -0.019(2) -0.0325(18) 0.0189(19)
C17 0.067(2) 0.075(2) 0.061(2) -0.0181(17) -0.0296(17) 0.0137(17)
C18 0.0578(17) 0.0514(15) 0.0503(16) -0.0144(12) -0.0126(13) 0.0111(13)
Re1 0.02838(4) 0.03482(4) 0.03217(4) 0.00530(3) -0.00110(3) 0.00046(3)
Cl1 0.0510(4) 0.0924(6) 0.0504(4) 0.0094(4) -0.0198(3) -0.0206(4)
Cl2 0.0553(4) 0.0496(3) 0.0670(5) 0.0278(3) 0.0054(3) 0.0090(3)
Cl3 0.0481(4) 0.0632(4) 0.0562(4) 0.0029(3) 0.0133(3) 0.0171(3)
Cl4 0.0523(4) 0.0527(3) 0.0443(3) -0.0021(3) 0.0123(3) 0.0052(3)
O1 0.0359(8) 0.0319(7) 0.0364(8) 0.0019(6) -0.0015(6) -0.0068(6)
O2 0.0364(8) 0.0314(7) 0.0390(8) 0.0045(6) -0.0036(6) -0.0046(6)
O3 0.0335(8) 0.0515(10) 0.0527(11) -0.0035(8) -0.0106(8) -0.0009(7)
O4 0.0825(16) 0.0409(10) 0.0545(12) 0.0178(9) -0.0171(11) -0.0050(10)
C1 0.0382(11) 0.0301(9) 0.0308(10) 0.0024(8) 0.0003(8) -0.0017(8)
C2 0.0285(9) 0.0313(9) 0.0333(10) -0.0023(8) 0.0023(8) -0.0010(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.955(2) . ?
Cu1 N5 1.9730(19) . ?
Cu1 N4 2.0304(19) . ?
Cu1 N1 2.0350(19) . ?
N1 C10 1.339(3) . ?
N1 C6 1.353(3) . ?
N2 C5 1.318(3) . ?
N2 C3 1.382(3) . ?
N3 C5 1.341(3) . ?
N3 C4 1.377(4) . ?
C3 C4 1.345(4) . ?
C5 C6 1.456(3) . ?
C6 C7 1.376(3) . ?
C7 C8 1.377(4) . ?
C8 C9 1.363(4) . ?
C9 C10 1.383(4) . ?
N4 C14 1.338(3) . ?
N4 C18 1.340(3) . ?
N5 C13 1.330(3) . ?
N5 C11 1.369(3) . ?
N6 C13 1.347(3) . ?
N6 C12 1.382(4) . ?
C11 C12 1.371(4) . ?
C13 C14 1.456(3) . ?
C14 C15 1.387(4) . ?
C15 C16 1.373(5) . ?
C16 C17 1.344(5) . ?
C17 C18 1.365(4) . ?
Re1 O1 2.0487(16) . ?
Re1 O2 2.0624(16) . ?
Re1 Cl1 2.3080(7) . ?
Re1 Cl2 2.3280(6) . ?
Re1 Cl3 2.3388(7) . ?
Re1 Cl4 2.3550(7) . ?
O1 C1 1.295(3) . ?
O2 C2 1.289(3) . ?
O3 C2 1.222(3) . ?
O4 C1 1.203(3) . ?
C1 C2 1.552(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N5 164.79(8) . . ?
N2 Cu1 N4 98.59(8) . . ?
N5 Cu1 N4 82.24(8) . . ?
N2 Cu1 N1 82.44(8) . . ?
N5 Cu1 N1 104.73(8) . . ?
N4 Cu1 N1 148.98(8) . . ?
C10 N1 C6 118.5(2) . . ?
C10 N1 Cu1 128.73(16) . . ?
C6 N1 Cu1 112.78(15) . . ?
C5 N2 C3 106.8(2) . . ?
C5 N2 Cu1 112.44(16) . . ?
C3 N2 Cu1 140.51(18) . . ?
C5 N3 C4 108.1(2) . . ?
C4 C3 N2 109.0(3) . . ?
C3 C4 N3 106.1(3) . . ?
N2 C5 N3 110.0(2) . . ?
N2 C5 C6 120.0(2) . . ?
N3 C5 C6 130.1(2) . . ?
N1 C6 C7 122.2(2) . . ?
N1 C6 C5 112.19(19) . . ?
C7 C6 C5 125.6(2) . . ?
C6 C7 C8 118.7(3) . . ?
C9 C8 C7 119.5(3) . . ?
C8 C9 C10 119.6(3) . . ?
N1 C10 C9 121.5(2) . . ?
C14 N4 C18 118.6(2) . . ?
C14 N4 Cu1 113.27(16) . . ?
C18 N4 Cu1 128.08(18) . . ?
C13 N5 C11 106.6(2) . . ?
C13 N5 Cu1 111.70(15) . . ?
C11 N5 Cu1 140.66(17) . . ?
C13 N6 C12 107.4(2) . . ?
N5 C11 C12 109.1(2) . . ?
C11 C12 N6 106.1(2) . . ?
N5 C13 N6 110.8(2) . . ?
N5 C13 C14 119.4(2) . . ?
N6 C13 C14 129.7(2) . . ?
N4 C14 C15 120.9(3) . . ?
N4 C14 C13 112.92(19) . . ?
C15 C14 C13 126.1(2) . . ?
C16 C15 C14 118.9(3) . . ?
C17 C16 C15 119.8(3) . . ?
C16 C17 C18 119.2(3) . . ?
N4 C18 C17 122.4(3) . . ?
O1 Re1 O2 78.98(6) . . ?
O1 Re1 Cl1 94.49(5) . . ?
O2 Re1 Cl1 173.32(5) . . ?
O1 Re1 Cl2 170.10(5) . . ?
O2 Re1 Cl2 91.14(5) . . ?
Cl1 Re1 Cl2 95.38(3) . . ?
O1 Re1 Cl3 87.40(5) . . ?
O2 Re1 Cl3 89.02(5) . . ?
Cl1 Re1 Cl3 92.06(3) . . ?
Cl2 Re1 Cl3 93.09(3) . . ?
O1 Re1 Cl4 86.82(5) . . ?
O2 Re1 Cl4 86.57(5) . . ?
Cl1 Re1 Cl4 91.74(3) . . ?
Cl2 Re1 Cl4 92.02(3) . . ?
Cl3 Re1 Cl4 173.32(3) . . ?
C1 O1 Re1 116.24(13) . . ?
C2 O2 Re1 115.22(14) . . ?
O4 C1 O1 125.1(2) . . ?
O4 C1 C2 121.0(2) . . ?
O1 C1 C2 113.88(18) . . ?
O3 C2 O2 124.1(2) . . ?
O3 C2 C1 121.4(2) . . ?
O2 C2 C1 114.53(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O3 0.86 2.23 2.944(3) 140.7 2_646
N6 H6A O3 0.86 2.05 2.906(3) 178.9 1_455

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        37.79
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.121