# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jie Zhang'
_publ_contact_author_email       ZHANGJIE@FJIRSM.AC.CN

_publ_section_title              
;
A novel homochiral two-dimensional complex exhibiting
field-induced spin-flop transition
;
loop_
_publ_author_name
'Jie Zhang.'
'Zhan-Feng Ju.'
'Wei Li.'
'Qing-Xia Yao.'

# Attachment 'LiW.cif'

data_d:\ccd\1
_database_code_depnum_ccdc_archive 'CCDC 690435'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H15 Mn N3 O12'
_chemical_formula_sum            'C14 H15 Mn N3 O12'
_chemical_formula_weight         472.23

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   30.011(10)
_cell_length_b                   6.584(2)
_cell_length_c                   18.263(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.101(14)
_cell_angle_gamma                90.00
_cell_volume                     3608(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4251
_cell_measurement_theta_min      2.2306
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.4800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.0500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'

_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       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13323
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4132
_reflns_number_gt                3652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear(Rigaku Corp.,2000)'
_computing_cell_refinement       'CrystalClear(Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear(Rigaku Corp.,2000)'
_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^)+(0.0710P)^2^+3.0421P] 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_number_reflns         4132
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.003
_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
Mn1 Mn 0.262543(10) 0.33562(5) 0.146523(17) 0.02811(12) Uani 1 1 d . . .
O1 O 0.54387(6) -0.3840(3) 0.30642(12) 0.0486(5) Uani 1 1 d . . .
O2 O 0.61416(6) -0.3364(3) 0.31323(12) 0.0523(5) Uani 1 1 d . . .
O3 O 0.47879(6) 0.4562(3) 0.42797(11) 0.0465(4) Uani 1 1 d . . .
O4 O 0.45786(6) 0.1654(3) 0.47008(10) 0.0467(5) Uani 1 1 d . . .
O5 O 0.68432(5) 0.2345(3) 0.42582(9) 0.0406(4) Uani 1 1 d . . .
O6 O 0.64194(7) 0.4989(3) 0.45602(14) 0.0677(6) Uani 1 1 d . . .
O7 O 0.28430(5) -0.0507(3) 0.27222(9) 0.0393(4) Uani 1 1 d . . .
O8 O 0.30549(5) 0.2585(3) 0.23756(9) 0.0384(4) Uani 1 1 d . . .
O1W O 0.22826(7) 0.0482(3) 0.14702(11) 0.0489(5) Uani 1 1 d . . .
H1A H 0.2183 -0.0230 0.1120 0.081(12) Uiso 1 1 d R . .
H1B H 0.2389 -0.0297 0.1797 0.14(2) Uiso 1 1 d R . .
O2W O 0.22270(6) 0.4361(3) 0.05182(10) 0.0451(4) Uani 1 1 d . . .
H2A H 0.2089 0.5482 0.0500 0.063(10) Uiso 1 1 d R . .
H2B H 0.2099 0.3661 0.0191 0.061(10) Uiso 1 1 d R . .
O3W O 0.29053(6) 0.6460(3) 0.14786(11) 0.0430(4) Uani 1 1 d . . .
H3A H 0.3183 0.6526 0.1394 0.108(17) Uiso 1 1 d R . .
H3B H 0.2879 0.7291 0.1828 0.098(15) Uiso 1 1 d R . .
O4AW O 0.20959(15) -0.1733(6) 0.0287(2) 0.0549(10) Uani 0.50 1 d P . .
O4BW O 0.17134(16) -0.2040(6) 0.0648(2) 0.0584(11) Uani 0.50 1 d P . .
N1 N 0.48872(6) -0.1124(3) 0.35617(12) 0.0378(5) Uani 1 1 d . . .
H1 H 0.4925(6) -0.244(3) 0.3389(10) 0.062(9) Uiso 1 1 d . . .
N2 N 0.57631(6) -0.2829(3) 0.32645(11) 0.0333(4) Uani 1 1 d . . .
N3 N 0.48437(6) 0.2739(3) 0.43799(10) 0.0315(4) Uani 1 1 d . . .
C1 C 0.60563(7) 0.2015(3) 0.41720(11) 0.0293(4) Uani 1 1 d . . .
C2 C 0.60783(6) 0.0123(3) 0.38581(11) 0.0284(4) Uani 1 1 d . . .
H2 H 0.6361 -0.0495 0.3783 0.034 Uiso 1 1 calc R . .
C3 C 0.56943(7) -0.0904(3) 0.36482(11) 0.0273(4) Uani 1 1 d . . .
C4 C 0.52592(6) -0.0090(3) 0.37641(11) 0.0268(4) Uani 1 1 d . . .
C5 C 0.52599(6) 0.1822(3) 0.41158(11) 0.0264(4) Uani 1 1 d . . .
C6 C 0.56391(7) 0.2868(3) 0.42971(11) 0.0299(4) Uani 1 1 d . . .
H6 H 0.5617 0.4182 0.4509 0.036 Uiso 1 1 calc R . .
C7 C 0.64694(7) 0.3212(4) 0.43544(13) 0.0367(5) Uani 1 1 d . . .
C8 C 0.44522(6) -0.0425(3) 0.34044(12) 0.0306(4) Uani 1 1 d . . .
C9 C 0.41076(7) -0.1775(4) 0.35500(15) 0.0386(5) Uani 1 1 d . . .
H9 H 0.4167 -0.3009 0.3801 0.046 Uiso 1 1 calc R . .
C10 C 0.36777(7) -0.1318(4) 0.33279(14) 0.0354(5) Uani 1 1 d . . .
H10 H 0.3444 -0.2256 0.3418 0.042 Uiso 1 1 calc R . .
C11 C 0.35868(6) 0.0507(3) 0.29732(11) 0.0275(4) Uani 1 1 d . . .
C12 C 0.39305(7) 0.1884(3) 0.28543(11) 0.0281(4) Uani 1 1 d . . .
H12 H 0.3868 0.3158 0.2632 0.034 Uiso 1 1 calc R . .
C13 C 0.43652(7) 0.1410(3) 0.30588(12) 0.0294(4) Uani 1 1 d . . .
H13 H 0.4601 0.2335 0.2962 0.035 Uiso 1 1 calc R . .
C14 C 0.31282(6) 0.0915(3) 0.26753(11) 0.0277(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
Mn1 0.02161(18) 0.0313(2) 0.03139(19) -0.00163(13) -0.00457(12) 0.00240(12)
O1 0.0335(9) 0.0383(9) 0.0740(13) -0.0148(9) -0.0017(8) -0.0016(7)
O1W 0.0578(11) 0.0402(10) 0.0487(11) 0.0052(9) -0.0111(9) -0.0097(9)
N1 0.0214(9) 0.0276(10) 0.0643(13) -0.0030(9) -0.0097(8) 0.0032(7)
C1 0.0221(10) 0.0375(12) 0.0282(10) 0.0032(9) -0.0007(7) -0.0015(8)
O2 0.0295(9) 0.0548(12) 0.0726(13) -0.0192(10) -0.0030(8) 0.0152(8)
O2W 0.0435(10) 0.0502(11) 0.0415(9) -0.0031(8) -0.0190(8) 0.0066(8)
N2 0.0295(9) 0.0308(9) 0.0395(10) -0.0005(8) -0.0039(7) 0.0051(8)
C2 0.0193(9) 0.0350(11) 0.0310(10) 0.0044(9) 0.0011(7) 0.0042(8)
O3 0.0410(9) 0.0401(10) 0.0584(11) -0.0012(8) 0.0021(8) 0.0160(8)
O3W 0.0335(10) 0.0346(9) 0.0609(12) -0.0066(8) 0.0005(8) -0.0012(7)
N3 0.0232(8) 0.0433(11) 0.0280(9) 0.0011(8) -0.0005(7) 0.0081(8)
C3 0.0246(10) 0.0282(10) 0.0292(10) 0.0035(8) -0.0013(7) 0.0042(8)
O4 0.0302(9) 0.0653(13) 0.0445(10) 0.0117(9) 0.0116(7) 0.0035(8)
O4AW 0.064(3) 0.049(2) 0.052(2) 0.0046(18) -0.017(2) 0.0059(19)
O4BW 0.078(3) 0.051(2) 0.046(2) 0.0154(18) -0.010(2) 0.005(2)
C4 0.0195(9) 0.0284(10) 0.0327(10) 0.0070(8) -0.0019(7) 0.0012(8)
O5 0.0216(8) 0.0539(11) 0.0463(10) 0.0123(8) -0.0009(6) -0.0038(7)
C5 0.0212(9) 0.0312(11) 0.0267(10) 0.0039(8) 0.0003(7) 0.0050(8)
O6 0.0420(11) 0.0555(13) 0.1054(18) -0.0319(12) -0.0114(11) -0.0074(9)
C6 0.0268(10) 0.0333(11) 0.0295(10) 0.0009(9) -0.0009(8) 0.0020(8)
O7 0.0216(7) 0.0524(10) 0.0439(9) 0.0119(8) -0.0037(6) -0.0060(7)
C7 0.0258(11) 0.0440(14) 0.0401(12) 0.0011(10) -0.0037(9) -0.0042(9)
O8 0.0317(8) 0.0367(9) 0.0466(9) 0.0060(8) -0.0163(7) 0.0026(7)
C8 0.0189(9) 0.0322(11) 0.0407(11) -0.0005(9) -0.0063(8) 0.0019(8)
C9 0.0252(11) 0.0319(12) 0.0587(15) 0.0122(11) -0.0072(10) 0.0014(9)
C10 0.0216(10) 0.0345(12) 0.0500(13) 0.0102(10) -0.0045(9) -0.0033(8)
C11 0.0195(9) 0.0338(11) 0.0291(10) -0.0003(8) -0.0037(7) 0.0032(8)
C12 0.0246(10) 0.0291(10) 0.0305(10) 0.0035(8) -0.0035(8) 0.0000(8)
C13 0.0219(10) 0.0320(11) 0.0343(11) 0.0012(9) -0.0036(8) -0.0049(8)
C14 0.0214(9) 0.0362(11) 0.0255(9) -0.0009(8) -0.0018(7) 0.0037(8)

_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
Mn1 O1W 2.1539(19) . ?
Mn1 O8 2.1622(16) . ?
Mn1 O5 2.1769(17) 2_655 ?
Mn1 O7 2.1785(17) 4 ?
Mn1 O2W 2.2025(17) . ?
Mn1 O3W 2.2093(18) . ?
O1 N2 1.234(3) . ?
O1W H1A 0.8470 . ?
O1W H1B 0.8490 . ?
N1 C4 1.358(3) . ?
N1 C8 1.413(3) . ?
N1 H1 0.93(2) . ?
C1 C2 1.373(3) . ?
C1 C6 1.391(3) . ?
C1 C7 1.506(3) . ?
O2 N2 1.214(3) . ?
O2W H2A 0.8470 . ?
O2W H2B 0.8466 . ?
N2 C3 1.463(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
O3 N3 1.225(3) . ?
O3W H3A 0.8487 . ?
O3W H3B 0.8443 . ?
N3 O4 1.220(3) . ?
N3 C5 1.470(3) . ?
C3 C4 1.428(3) . ?
O4AW O4BW 1.339(6) . ?
C4 C5 1.413(3) . ?
O5 C7 1.271(3) . ?
O5 Mn1 2.1769(17) 2_655 ?
C5 C6 1.370(3) . ?
O6 C7 1.238(3) . ?
C6 H6 0.9500 . ?
O7 C14 1.271(3) . ?
O7 Mn1 2.1785(17) 4_545 ?
O8 C14 1.248(3) . ?
C8 C13 1.387(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 C14 1.503(3) . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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
O1W Mn1 O8 94.28(7) . . ?
O1W Mn1 O5 94.84(8) . 2_655 ?
O8 Mn1 O5 87.63(7) . 2_655 ?
O1W Mn1 O7 89.43(8) . 4 ?
O8 Mn1 O7 86.64(7) . 4 ?
O5 Mn1 O7 173.09(6) 2_655 4 ?
O1W Mn1 O2W 90.49(7) . . ?
O8 Mn1 O2W 175.07(7) . . ?
O5 Mn1 O2W 90.72(7) 2_655 . ?
O7 Mn1 O2W 94.68(7) 4 . ?
O1W Mn1 O3W 173.74(7) . . ?
O8 Mn1 O3W 89.00(7) . . ?
O5 Mn1 O3W 90.61(7) 2_655 . ?
O7 Mn1 O3W 85.44(7) 4 . ?
O2W Mn1 O3W 86.37(7) . . ?
Mn1 O1W H1A 130.6 . . ?
Mn1 O1W H1B 110.8 . . ?
H1A O1W H1B 109.1 . . ?
C4 N1 C8 130.6(2) . . ?
C4 N1 H1 117.4(11) . . ?
C8 N1 H1 110.3(11) . . ?
C2 C1 C6 118.61(19) . . ?
C2 C1 C7 121.81(19) . . ?
C6 C1 C7 119.5(2) . . ?
Mn1 O2W H2A 123.9 . . ?
Mn1 O2W H2B 129.5 . . ?
H2A O2W H2B 102.9 . . ?
O2 N2 O1 121.5(2) . . ?
O2 N2 C3 118.66(18) . . ?
O1 N2 C3 119.83(18) . . ?
C1 C2 C3 121.06(19) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
Mn1 O3W H3A 114.8 . . ?
Mn1 O3W H3B 124.9 . . ?
H3A O3W H3B 101.3 . . ?
O4 N3 O3 123.79(19) . . ?
O4 N3 C5 118.18(19) . . ?
O3 N3 C5 118.01(18) . . ?
C2 C3 C4 122.4(2) . . ?
C2 C3 N2 115.84(18) . . ?
C4 C3 N2 121.72(18) . . ?
N1 C4 C5 124.80(18) . . ?
N1 C4 C3 121.6(2) . . ?
C5 C4 C3 113.63(18) . . ?
C7 O5 Mn1 126.44(16) . 2_655 ?
C6 C5 C4 123.93(19) . . ?
C6 C5 N3 114.84(19) . . ?
C4 C5 N3 120.97(18) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C14 O7 Mn1 137.24(15) . 4_545 ?
O6 C7 O5 125.0(2) . . ?
O6 C7 C1 117.5(2) . . ?
O5 C7 C1 117.4(2) . . ?
C14 O8 Mn1 130.43(14) . . ?
C13 C8 C9 120.29(18) . . ?
C13 C8 N1 123.3(2) . . ?
C9 C8 N1 116.1(2) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.39(18) . . ?
C12 C11 C14 120.37(19) . . ?
C10 C11 C14 120.09(19) . . ?
C11 C12 C13 120.45(19) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.54(19) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O8 C14 O7 124.08(18) . . ?
O8 C14 C11 118.49(19) . . ?
O7 C14 C11 117.38(19) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060