data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

loop_
_publ_author_name
'Maochun Hong'
'Lei Han'
'Zhengzhong Lin'
'Junhua Luo'
'Ruihu Wang'
'Daqiang Yuan'

_publ_contact_author_name        'Prof Maochun Hong'
_publ_contact_author_address     
;
State Key Laboratory of Structural Chemisry
Fujian Institute of Research on the Structure of Matter, Chinese Academy
of Scie
Yangqiaoxilu street 155
Fuzhou
Fujian
350002
CHINA
;

_publ_contact_author_email       HMC@MS.FJIRSM.AC.CN

_publ_section_title              
;
A novel nonlinear optically active tubular
coordination networks based on two distinct homo-chiral helices
;

_publ_section_references         
;
Sheldrick G.M.(1996), SADABS, Absorption Correction Program, University of
Goeltingen, German
Siemens(1994), SAINT Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1996), SMART Software Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Siemens(1994), SHELXTL^TM^ Version 5 Reference Manual, Siemens Energy &
Automation Inc., Madison, Wisconsin, USA
Sheldrick G.M.(1997), The SHELX-97 Manual
;

data_a
_database_code_CSD               214766

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H11 N O3 S Zn'
_chemical_formula_weight         326.66

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'
Zn Zn 0.2839 1.4301 '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)

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

_cell_length_a                   10.9901(12)
_cell_length_b                   5.8238(7)
_cell_length_c                   12.5648(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.091(3)
_cell_angle_gamma                90.00
_cell_volume                     745.16(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    48
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             332
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .6805
_exptl_absorpt_correction_T_max  1.0000

_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  'Smart CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            2410
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.08
_reflns_number_total             2026
_reflns_number_gt                1888
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Smart (Siemens, 1994)'
_computing_cell_refinement       'Smart and Saznt (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (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
#_refine_ls_weighting_details      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+1.4653P] 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   0.04(4)
_refine_ls_number_reflns         2026
_refine_ls_number_parameters     172
_refine_ls_number_restraints     1
_refine_ls_r_factor_ref          0.0632
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1668
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.207
_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
Zn1 Zn 0.42476(9) 0.45059(19) 0.91987(7) 0.0369(3) Uani 1 1 d . . .
S1 S 0.2026(3) 1.0768(6) 0.1656(2) 0.0492(7) Uani 1 1 d . . .
O1 O 0.3350(8) 0.8526(14) 0.7736(6) 0.059(2) Uani 1 1 d . . .
O2 O 0.4298(7) 0.5176(14) 0.7686(6) 0.055(2) Uani 1 1 d . . .
O3 O 0.4774(8) 0.1349(13) 0.9504(6) 0.0549(19) Uani 1 1 d . . .
N1 N -0.2271(7) 0.9723(19) 0.1044(6) 0.0417(18) Uani 1 1 d . . .
C1 C 0.3756(10) 0.7028(19) 0.7221(8) 0.043(2) Uani 1 1 d . . .
C2 C 0.3530(9) 0.7353(17) 0.5980(7) 0.039(2) Uani 1 1 d . . .
C3 C 0.3779(10) 0.567(2) 0.5345(8) 0.046(2) Uani 1 1 d . . .
H3A H 0.4121 0.4280 0.5696 0.055 Uiso 1 1 calc R . .
C4 C 0.3537(10) 0.596(2) 0.4176(8) 0.048(2) Uani 1 1 d . . .
H4A H 0.3706 0.4775 0.3755 0.058 Uiso 1 1 calc R . .
C5 C 0.3012(9) 0.937(3) 0.5426(7) 0.047(2) Uani 1 1 d . . .
H5A H 0.2813 1.0547 0.5834 0.056 Uiso 1 1 calc R . .
C6 C 0.2782(10) 0.968(3) 0.4277(8) 0.051(2) Uani 1 1 d . . .
H6A H 0.2439 1.1073 0.3927 0.061 Uiso 1 1 calc R . .
C7 C 0.3046(8) 0.8013(19) 0.3659(7) 0.038(2) Uani 1 1 d . . .
C8 C 0.2910(9) 0.830(2) 0.2413(7) 0.050(3) Uani 1 1 d . . .
H8A H 0.2480 0.6940 0.1993 0.060 Uiso 1 1 calc R . .
H8B H 0.3786 0.8347 0.2397 0.060 Uiso 1 1 calc R . .
C9 C 0.0376(9) 1.0221(16) 0.1465(7) 0.036(2) Uani 1 1 d . . .
C10 C -0.0553(11) 1.190(2) 0.0886(8) 0.049(3) Uani 1 1 d . . .
H10A H -0.0284 1.3233 0.0626 0.059 Uiso 1 1 calc R . .
C11 C -0.1840(10) 1.161(2) 0.0703(8) 0.046(2) Uani 1 1 d . . .
H11A H -0.2437 1.2752 0.0329 0.055 Uiso 1 1 calc R . .
C12 C -0.1398(9) 0.8088(19) 0.1588(9) 0.045(2) Uani 1 1 d . . .
H12A H -0.1705 0.6760 0.1815 0.054 Uiso 1 1 calc R . .
C13 C -0.0065(10) 0.827(2) 0.1831(9) 0.046(2) Uani 1 1 d . . .
H13A H 0.0514 0.7123 0.2228 0.056 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
Zn1 0.0398(5) 0.0326(5) 0.0323(5) 0.0008(5) 0.0066(4) 0.0005(6)
S1 0.0474(13) 0.0626(17) 0.0374(12) 0.0061(11) 0.0158(11) -0.0126(13)
O1 0.081(5) 0.053(5) 0.037(3) -0.003(3) 0.016(4) 0.000(4)
O2 0.055(4) 0.072(7) 0.043(3) 0.015(3) 0.021(3) 0.018(4)
O3 0.074(5) 0.031(4) 0.044(3) 0.003(3) 0.004(3) 0.007(4)
N1 0.048(4) 0.035(5) 0.040(3) -0.001(4) 0.014(3) 0.005(5)
C1 0.041(5) 0.046(6) 0.033(4) 0.002(4) 0.004(4) -0.005(5)
C2 0.043(5) 0.039(6) 0.035(4) 0.004(4) 0.014(4) -0.004(4)
C3 0.045(5) 0.045(6) 0.042(5) 0.006(5) 0.009(4) -0.001(5)
C4 0.058(6) 0.047(6) 0.039(5) -0.006(4) 0.018(4) 0.005(5)
C5 0.065(5) 0.042(5) 0.036(4) -0.001(6) 0.022(4) 0.004(7)
C6 0.063(5) 0.048(6) 0.044(5) 0.007(6) 0.022(4) 0.009(7)
C7 0.032(4) 0.047(6) 0.031(4) 0.001(4) 0.009(4) 0.000(4)
C8 0.037(5) 0.078(8) 0.032(5) 0.000(5) 0.012(4) -0.003(5)
C9 0.041(5) 0.035(6) 0.032(4) -0.008(3) 0.013(4) -0.007(4)
C10 0.064(6) 0.043(6) 0.038(5) 0.012(4) 0.017(5) -0.002(5)
C11 0.048(5) 0.048(6) 0.043(5) 0.018(4) 0.018(5) -0.001(5)
C12 0.037(5) 0.038(6) 0.058(6) 0.011(5) 0.017(5) 0.003(4)
C13 0.046(5) 0.040(6) 0.052(6) 0.012(5) 0.018(5) -0.009(5)

_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
Zn1 O3 1.910(7) 2_657 ?
Zn1 O3 1.922(8) . ?
Zn1 O2 1.961(6) . ?
Zn1 N1 2.081(8) 2_546 ?
S1 C9 1.766(9) . ?
S1 C8 1.795(12) . ?
O1 C1 1.263(13) . ?
O2 C1 1.264(13) . ?
O3 Zn1 1.910(7) 2_647 ?
N1 C11 1.328(15) . ?
N1 C12 1.343(13) . ?
N1 Zn1 2.081(7) 2_556 ?
C1 C2 1.496(12) . ?
C2 C3 1.356(15) . ?
C2 C5 1.375(17) . ?
C3 C4 1.402(13) . ?
C4 C7 1.370(15) . ?
C5 C6 1.380(12) . ?
C6 C7 1.344(16) . ?
C7 C8 1.525(11) . ?
C9 C13 1.378(13) . ?
C9 C10 1.405(14) . ?
C10 C11 1.356(15) . ?
C12 C13 1.383(14) . ?

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
O3 Zn1 O3 109.67(16) 2_657 . ?
O3 Zn1 O2 120.2(4) 2_657 . ?
O3 Zn1 O2 105.5(3) . . ?
O3 Zn1 N1 108.2(3) 2_657 2_546 ?
O3 Zn1 N1 107.9(4) . 2_546 ?
O2 Zn1 N1 104.7(3) . 2_546 ?
C9 S1 C8 104.5(5) . . ?
C1 O2 Zn1 116.0(6) . . ?
Zn1 O3 Zn1 137.6(4) 2_647 . ?
C11 N1 C12 118.5(8) . . ?
C11 N1 Zn1 118.9(7) . 2_556 ?
C12 N1 Zn1 122.6(7) . 2_556 ?
O1 C1 O2 123.2(8) . . ?
O1 C1 C2 119.6(9) . . ?
O2 C1 C2 117.0(9) . . ?
C3 C2 C5 117.2(9) . . ?
C3 C2 C1 122.0(9) . . ?
C5 C2 C1 120.7(9) . . ?
C2 C3 C4 121.9(10) . . ?
C7 C4 C3 119.2(10) . . ?
C2 C5 C6 121.4(12) . . ?
C7 C6 C5 120.9(13) . . ?
C6 C7 C4 119.4(9) . . ?
C6 C7 C8 123.7(10) . . ?
C4 C7 C8 116.8(9) . . ?
C7 C8 S1 117.1(8) . . ?
C13 C9 C10 117.9(9) . . ?
C13 C9 S1 125.1(8) . . ?
C10 C9 S1 116.9(7) . . ?
C11 C10 C9 120.4(9) . . ?
N1 C11 C10 121.8(10) . . ?
N1 C12 C13 123.5(10) . . ?
C9 C13 C12 117.9(10) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.192