# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'ProfD Bin Zhang'
_publ_contact_author_email       ZHANGBIN@ICCAS.AC.CN

_publ_section_title              
;
A Neutral Molecular-based Layered Magnet
[Fe(C2O4)(CH3OH)]n with Magnetic Ordering at TN = 23K
;
loop_
_publ_author_name
'Bin Zhang'
'Junchao Li'
'Jinbiao Zhang'
'Yan Zhang'
'Daoben Zhu'

# Attachment 'CCDC684183-new.cif'

data_FeOxCH3OH
_database_code_depnum_ccdc_archive 'CCDC 684183'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H4 Fe O5'
_chemical_formula_weight         175.91

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'

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

_cell_length_a                   9.5851(8)
_cell_length_b                   6.0542(5)
_cell_length_c                   9.5865(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.269(3)
_cell_angle_gamma                90.00
_cell_volume                     541.45(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13031
_cell_measurement_theta_min      3.395
_cell_measurement_theta_max      27.485

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_diffrn_ambient_temperature      296(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  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measurement_method       CCD
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6598
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         27.56
_reflns_number_total             2422
_reflns_number_gt                1633
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0993P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_number_reflns         2422
_refine_ls_number_parameters     169
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.36529(11) 0.7258(2) 0.77740(10) 0.0219(4) Uani 1 1 d D . .
Fe2 Fe 0.63804(12) 0.2262(2) 0.84019(11) 0.0226(4) Uani 1 1 d D . .
O1 O 0.2422(7) 0.6689(11) 0.5750(7) 0.0271(14) Uani 1 1 d . . .
O2 O 0.4704(7) 0.4209(9) 0.7076(6) 0.0230(14) Uani 1 1 d . . .
O3 O 0.2416(7) 0.4917(10) 0.3726(7) 0.0280(15) Uani 1 1 d . . .
O4 O 0.4769(7) 0.2746(9) 0.4954(6) 0.0238(14) Uani 1 1 d . . .
O5 O 0.2503(8) 1.0133(11) 0.7938(9) 0.0390(18) Uani 1 1 d D . .
H5A H 0.279(4) 1.087(8) 0.884(5) 0.047 Uiso 1 1 d D . .
O6 O 0.7615(7) 0.0073(10) 0.9917(7) 0.0279(15) Uani 1 1 d . . .
O7 O 0.5271(8) 0.2246(9) 1.0061(7) 0.0265(14) Uani 1 1 d . . .
O8 O 0.7626(7) -0.1696(11) 1.1928(7) 0.0280(15) Uani 1 1 d . . .
O9 O 0.5335(7) 0.0775(10) 1.2222(7) 0.0267(14) Uani 1 1 d . . .
O10 O 0.7558(8) 0.5113(10) 0.9138(9) 0.0385(18) Uani 1 1 d D . .
H10A H 0.716(3) 0.594(8) 0.980(7) 0.046 Uiso 1 1 d D . .
C1 C 0.2887(12) 0.5222(17) 0.5010(10) 0.024(2) Uani 1 1 d . . .
C2 C 0.4269(11) 0.3977(13) 0.5757(9) 0.025(2) Uani 1 1 d . . .
C3 C 0.7158(13) -0.0248(19) 1.0995(11) 0.030(3) Uani 1 1 d . . .
C4 C 0.5785(10) 0.1006(13) 1.1106(9) 0.023(2) Uani 1 1 d . . .
C5 C 0.0971(15) 1.034(3) 0.7530(15) 0.060(4) Uani 1 1 d D . .
H5A H 0.0543 0.8900 0.7449 0.090 Uiso 1 1 calc R . .
H5B H 0.0702 1.1087 0.6623 0.090 Uiso 1 1 calc R . .
H5C H 0.0643 1.1178 0.8243 0.090 Uiso 1 1 calc R . .
C6 C 0.9000(16) 0.521(2) 0.9464(19) 0.072(5) Uani 1 1 d D . .
H6A H 0.9305 0.6667 0.9784 0.108 Uiso 1 1 calc R . .
H6B H 0.9349 0.4850 0.8629 0.108 Uiso 1 1 calc R . .
H6C H 0.9374 0.4163 1.0211 0.108 Uiso 1 1 calc R . .

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
Fe1 0.0291(9) 0.0229(8) 0.0151(7) 0.0016(7) 0.0078(6) -0.0018(8)
Fe2 0.0284(9) 0.0227(8) 0.0171(8) 0.0013(7) 0.0059(6) 0.0010(8)
O1 0.023(4) 0.034(3) 0.021(3) 0.000(3) -0.001(3) 0.010(3)
O2 0.034(4) 0.019(3) 0.015(3) 0.000(2) 0.004(3) 0.002(3)
O3 0.020(3) 0.034(4) 0.030(4) -0.004(3) 0.004(3) 0.008(3)
O4 0.031(4) 0.022(3) 0.017(3) -0.005(3) 0.003(3) 0.001(3)
O5 0.026(4) 0.036(4) 0.056(5) -0.014(4) 0.009(3) 0.004(3)
O6 0.024(4) 0.035(4) 0.027(3) 0.003(3) 0.011(3) 0.010(3)
O7 0.038(4) 0.024(3) 0.021(3) 0.007(3) 0.014(3) 0.003(3)
O8 0.029(4) 0.035(4) 0.019(3) 0.010(3) 0.005(3) 0.006(3)
O9 0.038(4) 0.023(3) 0.021(3) -0.001(3) 0.011(3) 0.001(3)
O10 0.026(4) 0.032(4) 0.056(5) -0.021(4) 0.007(4) -0.004(3)
C1 0.026(6) 0.027(6) 0.024(5) -0.004(4) 0.018(4) 0.001(4)
C2 0.043(6) 0.013(4) 0.022(5) 0.005(3) 0.012(4) -0.003(4)
C3 0.028(7) 0.040(6) 0.019(5) -0.001(5) -0.002(5) 0.000(5)
C4 0.034(6) 0.018(4) 0.019(5) -0.002(4) 0.009(4) -0.004(4)
C5 0.033(8) 0.072(9) 0.074(10) -0.010(7) 0.008(7) 0.004(6)
C6 0.041(8) 0.051(9) 0.128(14) -0.048(8) 0.029(8) -0.022(6)

_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
Fe1 O1 2.056(6) . ?
Fe1 O5 2.086(7) . ?
Fe1 O3 2.114(6) 2_565 ?
Fe1 O4 2.118(6) 2_565 ?
Fe1 O9 2.165(6) 2_564 ?
Fe1 O2 2.276(6) . ?
Fe2 O8 2.077(7) 2_554 ?
Fe2 O10 2.094(6) . ?
Fe2 O7 2.106(7) . ?
Fe2 O6 2.116(6) . ?
Fe2 O2 2.156(6) . ?
Fe2 O9 2.268(6) 2_554 ?
O1 C1 1.279(11) . ?
O2 C2 1.245(10) . ?
O3 C1 1.224(11) . ?
O3 Fe1 2.114(6) 2_564 ?
O4 C2 1.243(11) . ?
O4 Fe1 2.118(6) 2_564 ?
O5 C5 1.436(16) . ?
O5 H5A 0.950(18) . ?
O6 C3 1.227(12) . ?
O7 C4 1.259(10) . ?
O8 C3 1.259(12) . ?
O8 Fe2 2.077(7) 2 ?
O9 C4 1.249(10) . ?
O9 Fe1 2.165(6) 2_565 ?
O9 Fe2 2.268(6) 2 ?
O10 C6 1.347(17) . ?
O10 H10A 0.956(18) . ?
C1 C2 1.549(13) . ?
C3 C4 1.544(15) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
O1 Fe1 O5 90.7(3) . . ?
O1 Fe1 O3 92.6(3) . 2_565 ?
O5 Fe1 O3 97.4(3) . 2_565 ?
O1 Fe1 O4 169.1(3) . 2_565 ?
O5 Fe1 O4 94.7(3) . 2_565 ?
O3 Fe1 O4 77.3(2) 2_565 2_565 ?
O1 Fe1 O9 99.2(3) . 2_564 ?
O5 Fe1 O9 89.7(3) . 2_564 ?
O3 Fe1 O9 166.1(3) 2_565 2_564 ?
O4 Fe1 O9 90.4(2) 2_565 2_564 ?
O1 Fe1 O2 77.5(2) . . ?
O5 Fe1 O2 167.5(3) . . ?
O3 Fe1 O2 87.2(2) 2_565 . ?
O4 Fe1 O2 97.6(2) 2_565 . ?
O9 Fe1 O2 88.3(2) 2_564 . ?
O8 Fe2 O10 90.9(3) 2_554 . ?
O8 Fe2 O7 169.0(3) 2_554 . ?
O10 Fe2 O7 94.3(3) . . ?
O8 Fe2 O6 92.6(3) 2_554 . ?
O10 Fe2 O6 96.4(3) . . ?
O7 Fe2 O6 77.2(3) . . ?
O8 Fe2 O2 99.0(3) 2_554 . ?
O10 Fe2 O2 91.1(3) . . ?
O7 Fe2 O2 90.6(3) . . ?
O6 Fe2 O2 166.1(3) . . ?
O8 Fe2 O9 77.5(2) 2_554 2_554 ?
O10 Fe2 O9 168.1(3) . 2_554 ?
O7 Fe2 O9 97.5(2) . 2_554 ?
O6 Fe2 O9 87.0(2) . 2_554 ?
O2 Fe2 O9 88.0(2) . 2_554 ?
C1 O1 Fe1 116.2(6) . . ?
C2 O2 Fe2 124.6(6) . . ?
C2 O2 Fe1 108.8(5) . . ?
Fe2 O2 Fe1 126.2(3) . . ?
C1 O3 Fe1 114.5(6) . 2_564 ?
C2 O4 Fe1 115.6(6) . 2_564 ?
C5 O5 Fe1 125.3(7) . . ?
C5 O5 H5A 106(2) . . ?
Fe1 O5 H5A 114.3(19) . . ?
C3 O6 Fe2 115.2(7) . . ?
C4 O7 Fe2 115.5(6) . . ?
C3 O8 Fe2 115.5(7) . 2 ?
C4 O9 Fe1 124.8(6) . 2_565 ?
C4 O9 Fe2 108.5(5) . 2 ?
Fe1 O9 Fe2 126.3(3) 2_565 2 ?
C6 O10 Fe2 123.9(7) . . ?
C6 O10 H10A 112(2) . . ?
Fe2 O10 H10A 113.1(19) . . ?
O3 C1 O1 124.6(10) . . ?
O3 C1 C2 118.0(8) . . ?
O1 C1 C2 116.8(8) . . ?
O4 C2 O2 127.5(9) . . ?
O4 C2 C1 114.6(7) . . ?
O2 C2 C1 117.8(8) . . ?
O6 C3 O8 124.8(11) . . ?
O6 C3 C4 117.1(9) . . ?
O8 C3 C4 117.6(9) . . ?
O9 C4 O7 126.8(9) . . ?
O9 C4 C3 118.1(8) . . ?
O7 C4 C3 115.0(8) . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O10 C6 H6A 109.5 . . ?
O10 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O10 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.693
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.201
#END