# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Guo-Cong Guo'
_publ_contact_author_address     
;
State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the Structure of Matter,
Chinese Academy of Sciences
Fuzhou, Fujian 350002
P. R. China
;
_publ_contact_author_email       gcguo@fjirsm.ac.cn
loop_
_publ_author_name
'Guang-Ning Liu'
'Guo-Cong Guo'
'Feng Chen'
'Sheng-Ping Guo'
;
Xiao-Ming Jiang
;
'Chen Yang'
'Ming-Sheng Wang'
'Mei-Feng Wu'
'Jin-Shun Huang'

data_12
_database_code_depnum_ccdc_archive 'CCDC 779182'
#TrackingRef '- compound1.cif.pdf'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
{[Mn(phen)]2(SnS4)}n.nH2O
;
_chemical_name_common            ((Mn(phen))2(SnS4))n.nH2O
_chemical_melting_point          'not measured'
_chemical_formula_moiety         {[Mn(phen)]2(SnS4)}n.nH2O
_chemical_formula_sum            'C24 H18 Mn2 N4 O S4 Sn'
_chemical_formula_weight         735.23

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'
S S 0.1246 0.1234 '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'
Sn Sn -0.6537 1.4246 '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/m

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

_cell_length_a                   16.1459(19)
_cell_length_b                   19.2618(15)
_cell_length_c                   9.9376(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.970(4)
_cell_angle_gamma                90.00
_cell_volume                     2532.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3195
_cell_measurement_theta_min      2.1145
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_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  'Rigaku SCXmini CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9625
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2436
_reflns_number_gt                2180
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_molecular_graphics    ?
_computing_publication_material  'Siemens SHELXTL^TM^ 5'

_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^)+(0.0340P)^2^+1.2502P] 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         2436
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_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
Sn1 Sn 0.586538(19) 0.5000 0.30642(3) 0.02295(9) Uani 1 2 d S . .
Mn1 Mn 0.33826(4) 0.5000 0.02641(7) 0.02627(14) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.59097(3) 0.5000 0.02636(14) Uani 1 2 d S . .
S1 S 0.46641(5) 0.40594(3) 0.20211(8) 0.02644(16) Uani 1 1 d . . .
S2 S 0.71470(7) 0.5000 0.26303(12) 0.0284(2) Uani 1 2 d S . .
S3 S 0.64402(7) 0.5000 0.58955(11) 0.0254(2) Uani 1 2 d S . .
N11 N 0.20737(17) 0.42987(12) -0.0303(3) 0.0294(5) Uani 1 1 d . . .
N21 N 0.60126(17) 0.68689(11) 0.5696(3) 0.0282(5) Uani 1 1 d . . .
C11 C 0.2090(2) 0.36136(15) -0.0230(4) 0.0374(7) Uani 1 1 d . . .
H11A H 0.2699 0.3386 0.0183 0.045 Uiso 1 1 calc R . .
C12 C 0.1232(3) 0.32140(16) -0.0745(4) 0.0439(8) Uani 1 1 d . . .
H12A H 0.1277 0.2733 -0.0662 0.053 Uiso 1 1 calc R . .
C13 C 0.0333(2) 0.35385(18) -0.1368(4) 0.0451(8) Uani 1 1 d . . .
H13A H -0.0243 0.3279 -0.1716 0.054 Uiso 1 1 calc R . .
C14 C 0.0274(2) 0.42674(17) -0.1486(3) 0.0364(7) Uani 1 1 d . . .
C15 C 0.1181(2) 0.46247(14) -0.0901(3) 0.0288(6) Uani 1 1 d . . .
C16 C -0.0638(2) 0.46518(18) -0.2136(4) 0.0479(8) Uani 1 1 d . . .
H16A H -0.1243 0.4415 -0.2566 0.057 Uiso 1 1 calc R . .
C21 C 0.6989(2) 0.68718(15) 0.6362(4) 0.0368(7) Uani 1 1 d . . .
H21A H 0.7316 0.6447 0.6573 0.044 Uiso 1 1 calc R . .
C22 C 0.7563(3) 0.74780(17) 0.6771(4) 0.0459(8) Uani 1 1 d . . .
H22A H 0.8257 0.7452 0.7270 0.055 Uiso 1 1 calc R . .
C23 C 0.7096(2) 0.81051(16) 0.6432(4) 0.0415(7) Uani 1 1 d . . .
H23A H 0.7466 0.8513 0.6684 0.050 Uiso 1 1 calc R . .
C24 C 0.6045(2) 0.81322(14) 0.5694(3) 0.0329(6) Uani 1 1 d . . .
C25 C 0.5534(2) 0.74939(13) 0.5357(3) 0.0275(6) Uani 1 1 d . . .
C26 C 0.5500(2) 0.87738(14) 0.5334(4) 0.0392(7) Uani 1 1 d . . .
H26A H 0.5841 0.9194 0.5566 0.047 Uiso 1 1 calc R . .
O1W O 0.0000 0.20959(17) 0.0000 0.0574(10) Uani 1 2 d S . .
HIWA H 0.010(4) 0.184(2) -0.055(5) 0.086 Uiso 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
Sn1 0.02394(15) 0.02385(14) 0.02612(16) 0.000 0.01732(13) 0.000
Mn1 0.0244(3) 0.0270(3) 0.0300(3) 0.000 0.0171(3) 0.000
Mn2 0.0307(3) 0.0205(3) 0.0330(3) 0.000 0.0213(3) 0.000
S1 0.0296(4) 0.0225(3) 0.0295(4) -0.0017(3) 0.0183(3) -0.0022(3)
S2 0.0246(5) 0.0362(5) 0.0300(5) 0.000 0.0189(5) 0.000
S3 0.0263(5) 0.0268(5) 0.0234(5) 0.000 0.0145(4) 0.000
N11 0.0302(13) 0.0318(13) 0.0312(13) 0.0029(10) 0.0206(11) -0.0012(10)
N21 0.0307(13) 0.0256(12) 0.0289(12) 0.0001(9) 0.0175(11) -0.0005(10)
C11 0.0405(18) 0.0370(17) 0.0395(18) 0.0033(13) 0.0256(15) -0.0010(14)
C12 0.052(2) 0.0335(17) 0.048(2) 0.0001(14) 0.0302(18) -0.0104(15)
C13 0.044(2) 0.055(2) 0.0410(19) -0.0051(15) 0.0268(17) -0.0211(16)
C14 0.0319(16) 0.0534(19) 0.0291(16) -0.0042(14) 0.0205(14) -0.0084(14)
C15 0.0276(15) 0.0379(15) 0.0256(14) -0.0010(11) 0.0180(13) -0.0030(12)
C16 0.0252(16) 0.075(2) 0.0407(19) -0.0007(15) 0.0173(15) -0.0068(15)
C21 0.0352(17) 0.0338(16) 0.0435(18) -0.0006(13) 0.0238(15) 0.0010(13)
C22 0.0345(18) 0.049(2) 0.054(2) -0.0061(16) 0.0249(17) -0.0102(15)
C23 0.0483(19) 0.0336(17) 0.0459(19) -0.0058(14) 0.0288(17) -0.0132(15)
C24 0.0437(17) 0.0278(15) 0.0292(15) -0.0017(12) 0.0220(14) -0.0036(13)
C25 0.0382(16) 0.0256(13) 0.0227(14) 0.0002(11) 0.0198(13) -0.0007(12)
C26 0.056(2) 0.0231(14) 0.0383(18) -0.0022(12) 0.0271(17) -0.0056(13)
O1W 0.093(3) 0.0301(18) 0.083(3) 0.000 0.071(3) 0.000

_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
Sn1 S2 2.3433(9) . ?
Sn1 S3 2.4051(10) . ?
Sn1 S1 2.4112(7) . ?
Sn1 S1 2.4112(7) 6_565 ?
Mn1 N11 2.290(2) . ?
Mn1 N11 2.290(2) 6_565 ?
Mn1 S2 2.4870(11) 5_665 ?
Mn1 S1 2.5438(8) 6_565 ?
Mn1 S1 2.5438(8) . ?
Mn2 N21 2.295(2) . ?
Mn2 N21 2.295(2) 2_656 ?
Mn2 S3 2.6263(8) 5_666 ?
Mn2 S3 2.6263(8) . ?
Mn2 S1 2.6871(7) 5_666 ?
Mn2 S1 2.6871(7) 6_565 ?
S1 Mn2 2.6871(7) 5_666 ?
S2 Mn1 2.4870(11) 5_665 ?
S3 Mn2 2.6263(8) 5_666 ?
N11 C11 1.321(3) . ?
N11 C15 1.358(3) . ?
N21 C21 1.314(4) . ?
N21 C25 1.364(3) . ?
C11 C12 1.400(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.361(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.407(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.407(4) . ?
C14 C16 1.430(4) . ?
C15 C15 1.446(5) 6_565 ?
C16 C16 1.341(7) 6_565 ?
C16 H16A 0.9300 . ?
C21 C22 1.399(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.360(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.412(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.410(4) . ?
C24 C26 1.438(4) . ?
C25 C25 1.440(6) 2_656 ?
C26 C26 1.348(6) 2_656 ?
C26 H26A 0.9300 . ?
O1W HIWA 0.82(4) . ?

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
S2 Sn1 S3 115.21(3) . . ?
S2 Sn1 S1 119.90(2) . . ?
S3 Sn1 S1 100.30(2) . . ?
S2 Sn1 S1 119.90(2) . 6_565 ?
S3 Sn1 S1 100.30(2) . 6_565 ?
S1 Sn1 S1 97.42(3) . 6_565 ?
N11 Mn1 N11 72.31(11) . 6_565 ?
N11 Mn1 S2 93.34(6) . 5_665 ?
N11 Mn1 S2 93.34(6) 6_565 5_665 ?
N11 Mn1 S1 149.54(6) . 6_565 ?
N11 Mn1 S1 91.24(6) 6_565 6_565 ?
S2 Mn1 S1 113.52(3) 5_665 6_565 ?
N11 Mn1 S1 91.24(6) . . ?
N11 Mn1 S1 149.54(6) 6_565 . ?
S2 Mn1 S1 113.52(3) 5_665 . ?
S1 Mn1 S1 90.83(4) 6_565 . ?
N21 Mn2 N21 72.80(11) . 2_656 ?
N21 Mn2 S3 168.11(6) . 5_666 ?
N21 Mn2 S3 95.48(6) 2_656 5_666 ?
N21 Mn2 S3 95.48(6) . . ?
N21 Mn2 S3 168.11(6) 2_656 . ?
S3 Mn2 S3 96.29(3) 5_666 . ?
N21 Mn2 S1 89.50(6) . 5_666 ?
N21 Mn2 S1 88.46(6) 2_656 5_666 ?
S3 Mn2 S1 88.19(2) 5_666 5_666 ?
S3 Mn2 S1 93.50(3) . 5_666 ?
N21 Mn2 S1 88.46(6) . 6_565 ?
N21 Mn2 S1 89.50(6) 2_656 6_565 ?
S3 Mn2 S1 93.50(3) 5_666 6_565 ?
S3 Mn2 S1 88.19(2) . 6_565 ?
S1 Mn2 S1 177.47(3) 5_666 6_565 ?
Sn1 S1 Mn1 84.11(2) . . ?
Sn1 S1 Mn2 84.55(2) . 5_666 ?
Mn1 S1 Mn2 108.16(3) . 5_666 ?
Sn1 S2 Mn1 117.28(4) . 5_665 ?
Sn1 S3 Mn2 86.02(3) . 5_666 ?
Sn1 S3 Mn2 86.02(3) . . ?
Mn2 S3 Mn2 83.71(3) 5_666 . ?
C11 N11 C15 117.9(2) . . ?
C11 N11 Mn1 126.1(2) . . ?
C15 N11 Mn1 115.69(17) . . ?
C21 N21 C25 117.8(2) . . ?
C21 N21 Mn2 126.64(19) . . ?
C25 N21 Mn2 115.52(18) . . ?
N11 C11 C12 123.0(3) . . ?
N11 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 116.7(3) . . ?
C15 C14 C16 119.5(3) . . ?
C13 C14 C16 123.8(3) . . ?
N11 C15 C14 123.2(3) . . ?
N11 C15 C15 117.54(15) . 6_565 ?
C14 C15 C15 119.29(18) . 6_565 ?
C16 C16 C14 121.18(19) 6_565 . ?
C16 C16 H16A 119.4 6_565 . ?
C14 C16 H16A 119.4 . . ?
N21 C21 C22 123.7(3) . . ?
N21 C21 H21A 118.2 . . ?
C22 C21 H21A 118.2 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 117.2(3) . . ?
C25 C24 C26 119.9(3) . . ?
C23 C24 C26 122.9(3) . . ?
N21 C25 C24 122.6(3) . . ?
N21 C25 C25 118.07(15) . 2_656 ?
C24 C25 C25 119.31(17) . 2_656 ?
C26 C26 C24 120.78(17) 2_656 . ?
C26 C26 H26A 119.6 2_656 . ?
C24 C26 H26A 119.6 . . ?

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
O1W HIWA S1 0.82(4) 2.44(4) 3.245(2) 172(4) 7
C22 H22A O1W 0.93 2.70 3.461(3) 139.6 5_666

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.069