# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2003


data_global

#====================================================================
_journal_coden_Cambridge         440

_publ_contact_author_name        'Prof Xiao-Ming Chen'
_publ_contact_author_address     
;
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
135 Xingang Rd. W.
Guangzhou
510275
CHINA
;

_publ_contact_author_phone       86-20-84113986
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_email       cescxm@zsu.edu.cn
_publ_requested_journal          'New J. Chem.'
_publ_requested_coeditor_name    ?

#=================================================================

_publ_section_title              
;
Crystal structure and magnetic properties of a new three-dimensional
coordination polymer constructed from (4,4) layers based on dimeric
iron(II) subunits
;

loop_
_publ_author_name
_publ_author_address

'Zeng, Ming-Hua'
;
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China

;
'Gao, Song'
;
State Key Laboratory of Rare Earth Materials Chemistry and Applications
College of Chemistry and Molecular Engineering, Peking University
Beijing 100871
P. R. China
;
'Yu, Xiao-Lan '
;
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
'Chen, Xiao-Ming'
;
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
#======================================

data_fe1
_database_code_CSD               217236

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H5 Fe N O5'
_chemical_formula_weight         238.97

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'
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   P2(1)/c

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

_cell_length_a                   8.791(8)
_cell_length_b                   10.577(6)
_cell_length_c                   8.663(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.630(10)
_cell_angle_gamma                90.00
_cell_volume                     801.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      6
_cell_measurement_theta_max      14

_exptl_crystal_description       prismatic
_exptl_crystal_colour            black-red
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_correction_T_min  0.4200
_exptl_absorpt_correction_T_max  0.6516

_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  'Siemens R3m '
_diffrn_measurement_method       '\w scan'
_diffrn_standards_number         2
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        none
_diffrn_reflns_number            1869
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.00
_reflns_number_total             1749
_reflns_number_gt                1216
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'R3m Software (Siemens,1990)'
_computing_cell_refinement       'R3m Software (Siemens,1990)'
_computing_data_reduction        'R3m Software (Siemens,1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-V (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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 w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+0.7270P] 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     SHELXL
_refine_ls_extinction_coef       0.018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1749
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1636
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36559(8) 0.06865(8) 0.19593(9) 0.0286(3) Uani 1 d . . .
O1 O 0.4081(4) 0.1503(4) 0.4288(5) 0.0351(10) Uani 1 d . . .
O2 O 0.2936(5) 0.2389(4) 0.6227(5) 0.0388(10) Uani 1 d . . .
C7 C -0.2807(6) 0.0484(5) 0.1435(7) 0.0294(12) Uani 1 d . . .
C5 C -0.1377(6) 0.0754(5) 0.2506(7) 0.0277(12) Uani 1 d . . .
C6 C 0.0051(6) 0.0337(5) 0.2102(6) 0.0285(12) Uani 1 d . . .
H6A H 0.0074 -0.0205 0.1260 0.034 Uiso 1 calc R . .
O4 O -0.4042(5) 0.0907(5) 0.1810(6) 0.0512(13) Uani 1 d . . .
C3 C -0.0027(7) 0.1790(6) 0.4716(7) 0.0329(13) Uani 1 d . . .
H3A H -0.0027 0.2237 0.5641 0.039 Uiso 1 calc R . .
C1 C 0.2917(6) 0.1809(5) 0.4961(6) 0.0262(12) Uani 1 d . . .
O3 O -0.2629(5) -0.0135(5) 0.0219(5) 0.0546(14) Uani 1 d . . .
C2 C 0.1345(6) 0.1418(5) 0.4172(6) 0.0282(12) Uani 1 d . . .
N1 N 0.1391(5) 0.0688(4) 0.2881(5) 0.0266(10) Uani 1 d . . .
C4 C -0.1397(6) 0.1483(6) 0.3853(7) 0.0362(14) Uani 1 d . . .
H4A H -0.2320 0.1761 0.4169 0.043 Uiso 1 calc R . .
O1W O 0.4036(6) -0.1232(5) 0.2718(8) 0.078(2) Uani 1 d . . .
H1WA H 0.3358 -0.1615 0.3176 0.094 Uiso 1 d R . .
H1WB H 0.4862 -0.1608 0.2564 0.094 Uiso 1 d 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 0.0180(4) 0.0355(5) 0.0315(5) -0.0040(4) -0.0023(3) 0.0016(3)
O1 0.022(2) 0.050(3) 0.032(2) -0.0088(19) -0.0040(16) 0.0032(18)
O2 0.031(2) 0.046(3) 0.038(2) -0.0117(19) -0.0037(18) -0.0041(19)
C7 0.019(3) 0.036(3) 0.033(3) -0.003(2) 0.005(2) 0.000(2)
C5 0.018(3) 0.032(3) 0.033(3) -0.001(2) 0.002(2) -0.001(2)
C6 0.028(3) 0.030(3) 0.026(3) -0.005(2) 0.000(2) -0.001(2)
O4 0.018(2) 0.067(3) 0.067(3) -0.023(3) -0.001(2) 0.001(2)
C3 0.031(3) 0.036(3) 0.030(3) -0.010(2) -0.002(2) 0.000(2)
C1 0.026(3) 0.034(3) 0.017(2) 0.003(2) -0.005(2) 0.001(2)
O3 0.027(2) 0.093(4) 0.042(3) -0.026(3) -0.004(2) 0.003(2)
C2 0.024(3) 0.028(3) 0.031(3) 0.000(2) -0.007(2) 0.000(2)
N1 0.023(2) 0.028(2) 0.028(2) 0.002(2) -0.0013(18) 0.0014(19)
C4 0.021(3) 0.045(4) 0.043(3) -0.007(3) 0.004(2) 0.007(3)
O1W 0.048(3) 0.040(3) 0.138(6) 0.003(3) -0.030(4) 0.002(2)

_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 O4 2.054(5) 1_655 ?
Fe1 O3 2.093(4) 3 ?
Fe1 O1W 2.149(5) . ?
Fe1 O1 2.193(4) . ?
Fe1 O2 2.206(4) 4_565 ?
Fe1 N1 2.217(5) . ?
O1 C1 1.268(7) . ?
O2 C1 1.255(7) . ?
O2 Fe1 2.206(4) 4_566 ?
C7 O4 1.246(7) . ?
C7 O3 1.263(7) . ?
C7 C5 1.515(8) . ?
C5 C4 1.400(8) . ?
C5 C6 1.407(7) . ?
C6 N1 1.351(7) . ?
O4 Fe1 2.054(5) 1_455 ?
C3 C4 1.392(8) . ?
C3 C2 1.394(8) . ?
C1 C2 1.538(7) . ?
O3 Fe1 2.093(4) 3 ?
C2 N1 1.363(7) . ?

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
O4 Fe1 O3 108.4(2) 1_655 3 ?
O4 Fe1 O1W 90.1(2) 1_655 . ?
O3 Fe1 O1W 93.0(2) 3 . ?
O4 Fe1 O1 86.16(17) 1_655 . ?
O3 Fe1 O1 163.49(17) 3 . ?
O1W Fe1 O1 94.8(2) . . ?
O4 Fe1 O2 97.69(18) 1_655 4_565 ?
O3 Fe1 O2 84.9(2) 3 4_565 ?
O1W Fe1 O2 172.20(19) . 4_565 ?
O1 Fe1 O2 85.39(17) . 4_565 ?
O4 Fe1 N1 161.44(19) 1_655 . ?
O3 Fe1 N1 90.12(18) 3 . ?
O1W Fe1 N1 90.5(2) . . ?
O1 Fe1 N1 75.31(16) . . ?
O2 Fe1 N1 81.99(16) 4_565 . ?
C1 O1 Fe1 116.8(3) . . ?
C1 O2 Fe1 132.9(4) . 4_566 ?
O4 C7 O3 125.9(6) . . ?
O4 C7 C5 117.6(5) . . ?
O3 C7 C5 116.5(5) . . ?
C4 C5 C6 117.7(5) . . ?
C4 C5 C7 122.5(5) . . ?
C6 C5 C7 119.7(5) . . ?
N1 C6 C5 123.0(5) . . ?
C7 O4 Fe1 149.8(4) . 1_455 ?
C4 C3 C2 118.9(5) . . ?
O2 C1 O1 125.7(5) . . ?
O2 C1 C2 117.0(5) . . ?
O1 C1 C2 117.2(5) . . ?
C7 O3 Fe1 145.0(4) . 3 ?
N1 C2 C3 122.3(5) . . ?
N1 C2 C1 114.8(5) . . ?
C3 C2 C1 122.9(5) . . ?
C6 N1 C2 118.1(5) . . ?
C6 N1 Fe1 126.1(4) . . ?
C2 N1 Fe1 113.3(3) . . ?
C3 C4 C5 119.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.142