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

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Mir Wais Hosseini'
'Abdelaziz Jouaiti'
'Nathalie Kyritsakas'
'Mei-Jin Lin'

_publ_contact_author_name        'Mir Wais Hosseini'
_publ_contact_author_email       HOSSEINI@CHIMIE.U-STRASBG.FR

_publ_section_title              
;
Molecular tectonics: chaining cages into
a 1-D coordination network
;

# Attachment 's1481.cif'

data_e1481a
_database_code_depnum_ccdc_archive 'CCDC 746134'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 F6 N4 S4 Si Zn, 2(C6 H6 O)'
_chemical_formula_sum            'C34 H48 F6 N4 O2 S4 Si Zn'
_chemical_formula_weight         880.46

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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4/m
_symmetry_space_group_name_Hall  '-I 4'

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

_cell_length_a                   15.930(2)
_cell_length_b                   15.930(2)
_cell_length_c                   15.941(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4045.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1570
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.06

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1832
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9148
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10010
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.55
_reflns_number_total             2417
_reflns_number_gt                1300
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0429P)²+4.6892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2417
_refine_ls_number_parameters     133
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.033

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 0.5000 0.5000 0.76211(6) 0.0358(3) Uani 1 4 d S . .
Si1 Si 0.5000 0.5000 0.5000 0.0284(7) Uani 1 8 d S . .
F1 F 0.5000 0.5000 0.6073(2) 0.0345(10) Uani 1 4 d S . .
F2 F 0.5989(3) 0.5216(5) 0.5000 0.0345(10) Uani 1 2 d S . .
Si2 Si 0.5000 0.5000 1.0000 0.0383(8) Uani 1 8 d S . .
F3 F 0.5000 0.5000 0.8917(3) 0.0480(12) Uani 1 4 d S . .
F4 F 0.5990(2) 0.4670(3) 1.0000 0.0589(10) Uani 1 2 d S . .
N1 N 0.5542(2) 0.3789(2) 0.75681(19) 0.0354(7) Uani 1 1 d . . .
C1 C 0.5430(3) 0.3292(3) 0.6901(2) 0.0404(10) Uani 1 1 d . . .
H1 H 0.5103 0.3498 0.6447 0.048 Uiso 1 1 calc R . .
C2 C 0.5764(3) 0.2498(3) 0.6836(2) 0.0414(10) Uani 1 1 d . . .
H2 H 0.5675 0.2176 0.6343 0.050 Uiso 1 1 calc R . .
C3 C 0.6227(3) 0.2171(3) 0.7489(2) 0.0393(9) Uani 1 1 d . . .
C4 C 0.6340(3) 0.2689(3) 0.8187(3) 0.0488(11) Uani 1 1 d . . .
H4 H 0.6659 0.2494 0.8652 0.059 Uiso 1 1 calc R . .
C5 C 0.5994(3) 0.3475(3) 0.8205(3) 0.0494(11) Uani 1 1 d . . .
H5 H 0.6079 0.3813 0.8688 0.059 Uiso 1 1 calc R . .
S1 S 0.66519(9) 0.11558(7) 0.75304(7) 0.0547(4) Uani 1 1 d . . .
C6 C 0.6288(3) 0.0680(3) 0.6568(3) 0.0555(13) Uani 1 1 d . . .
H6A H 0.6304 0.0063 0.6634 0.067 Uiso 1 1 calc R . .
H6B H 0.5695 0.0844 0.6479 0.067 Uiso 1 1 calc R . .
C7 C 0.6787(3) 0.0914(3) 0.5791(3) 0.0557(12) Uani 1 1 d . . .
H7A H 0.6840 0.1533 0.5759 0.067 Uiso 1 1 calc R . .
H7B H 0.7359 0.0675 0.5834 0.067 Uiso 1 1 calc R . .
C8 C 0.6370(5) 0.0593(4) 0.5000 0.0571(18) Uani 1 2 d S . .
H8A H 0.6386 -0.0028 0.5000 0.069 Uiso 1 2 calc SR . .
H8B H 0.5773 0.0768 0.5000 0.069 Uiso 1 2 calc SR . .

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 0.0292(3) 0.0292(3) 0.0490(6) 0.000 0.000 0.000
Si1 0.0253(10) 0.0253(10) 0.0347(15) 0.000 0.000 0.000
F1 0.0337(15) 0.0337(15) 0.036(2) 0.000 0.000 0.000
F2 0.0337(15) 0.0337(15) 0.036(2) 0.000 0.000 0.000
Si2 0.0381(12) 0.0381(12) 0.0388(16) 0.000 0.000 0.000
F3 0.053(2) 0.053(2) 0.039(2) 0.000 0.000 0.000
F4 0.041(2) 0.082(3) 0.0530(19) 0.000 0.000 0.014(2)
N1 0.0339(18) 0.0307(18) 0.0415(17) 0.0027(15) 0.0024(15) -0.0012(14)
C1 0.044(3) 0.035(2) 0.042(2) 0.0053(19) -0.0002(19) 0.0045(19)
C2 0.046(3) 0.038(2) 0.040(2) 0.0022(19) 0.0010(19) 0.004(2)
C3 0.037(2) 0.034(2) 0.047(2) 0.0086(19) 0.0063(19) 0.0028(18)
C4 0.052(3) 0.048(3) 0.047(2) 0.002(2) -0.011(2) 0.014(2)
C5 0.053(3) 0.052(3) 0.043(2) -0.003(2) -0.009(2) 0.007(2)
S1 0.0667(9) 0.0431(7) 0.0543(7) 0.0108(5) 0.0036(6) 0.0220(6)
C6 0.071(4) 0.033(2) 0.062(3) 0.007(2) 0.009(2) 0.013(2)
C7 0.056(3) 0.050(3) 0.061(3) -0.001(2) 0.002(2) 0.007(3)
C8 0.068(5) 0.042(4) 0.062(4) 0.000 0.000 0.004(4)

_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 F3 2.066(4) . ?
Zn1 N1 2.114(3) . ?
Zn1 N1 2.115(3) 2_665 ?
Zn1 N1 2.115(3) 3_655 ?
Zn1 N1 2.115(3) 4_565 ?
Zn1 F1 2.467(4) . ?
Si1 F2 1.612(4) . ?
Si1 F2 1.612(4) 3_655 ?
Si1 F2 1.612(4) 9_666 ?
Si1 F2 1.612(4) 11_566 ?
Si1 F1 1.711(4) . ?
Si1 F1 1.711(4) 9_666 ?
Si2 F4 1.663(3) . ?
Si2 F4 1.663(3) 3_655 ?
Si2 F4 1.663(3) 9_667 ?
Si2 F4 1.663(3) 11_567 ?
Si2 F3 1.726(4) 9_667 ?
Si2 F3 1.726(4) . ?
N1 C1 1.338(5) . ?
N1 C5 1.342(5) . ?
C1 C2 1.376(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(6) . ?
C3 S1 1.755(4) . ?
C4 C5 1.369(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
S1 C6 1.807(5) . ?
C6 C7 1.518(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.515(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C7 1.515(6) 10_556 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
F3 Zn1 N1 92.29(9) . . ?
F3 Zn1 N1 92.29(9) . 2_665 ?
N1 Zn1 N1 175.43(17) . 2_665 ?
F3 Zn1 N1 92.29(9) . 3_655 ?
N1 Zn1 N1 89.908(8) . 3_655 ?
N1 Zn1 N1 89.909(8) 2_665 3_655 ?
F3 Zn1 N1 92.29(9) . 4_565 ?
N1 Zn1 N1 89.909(8) . 4_565 ?
N1 Zn1 N1 89.909(8) 2_665 4_565 ?
N1 Zn1 N1 175.43(17) 3_655 4_565 ?
F3 Zn1 F1 180.000(1) . . ?
N1 Zn1 F1 87.71(9) . . ?
N1 Zn1 F1 87.71(9) 2_665 . ?
N1 Zn1 F1 87.71(9) 3_655 . ?
N1 Zn1 F1 87.71(9) 4_565 . ?
F2 Si1 F2 90.001(2) . 3_655 ?
F2 Si1 F2 179.999(1) . 9_666 ?
F2 Si1 F2 90.000(1) 3_655 9_666 ?
F2 Si1 F2 90.000(1) . 11_566 ?
F2 Si1 F2 180.000(1) 3_655 11_566 ?
F2 Si1 F2 90.000(1) 9_666 11_566 ?
F2 Si1 F1 90.0 . . ?
F2 Si1 F1 90.0 3_655 . ?
F2 Si1 F1 90.0 9_666 . ?
F2 Si1 F1 90.0 11_566 . ?
F2 Si1 F1 90.0 . 9_666 ?
F2 Si1 F1 90.0 3_655 9_666 ?
F2 Si1 F1 90.0 9_666 9_666 ?
F2 Si1 F1 90.0 11_566 9_666 ?
F1 Si1 F1 180.0 . 9_666 ?
Si1 F1 Zn1 180.0 . . ?
F4 Si2 F4 89.999(1) . 3_655 ?
F4 Si2 F4 179.999(1) . 9_667 ?
F4 Si2 F4 90.000(1) 3_655 9_667 ?
F4 Si2 F4 90.001(1) . 11_567 ?
F4 Si2 F4 180.000(1) 3_655 11_567 ?
F4 Si2 F4 90.000(1) 9_667 11_567 ?
F3 Si2 F3 180.000(1) 9_667 . ?
Si2 F3 Zn1 180.0 . . ?
C1 N1 C5 116.8(4) . . ?
C1 N1 Zn1 121.2(3) . . ?
C5 N1 Zn1 122.0(3) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 116.6(4) . . ?
C2 C3 S1 125.7(3) . . ?
C4 C3 S1 117.7(3) . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C3 S1 C6 103.3(2) . . ?
C7 C6 S1 114.9(4) . . ?
C7 C6 H6A 108.5 . . ?
S1 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
S1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 111.5(4) . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C7 112.8(6) 10_556 . ?
C7 C8 H8A 109.0 10_556 . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 10_556 . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.090


