# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Huadong Guo'
_publ_contact_author_email       HDGUO@CIAC.JL.CN

_publ_section_title              
;
Interweaving of single-helical and equal
double-helical chains with the same helix axis in a 3D metal-organic
framework
;
loop_
_publ_author_name
'Huadong Guo'
'Xianmin Guo'
'Zhiyong Guo'
'Guanghua Li'
'Shengqun Su'
;
Xiao Wang
;

# Attachment 'compound6.cif'

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 710213'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C16 H10 N8 O5 Zn2'
_chemical_formula_sum            'C16 H10 N8 O5 Zn2'
_chemical_formula_weight         525.06

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   26.1227(12)
_cell_length_b                   26.1227(12)
_cell_length_c                   13.4564(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7952.3(9)
_cell_formula_units_Z            18
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1756
_cell_measurement_theta_min      1.20
_cell_measurement_theta_max      26.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4716
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            14440
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.03
_reflns_number_total             1756
_reflns_number_gt                1622
_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    SHELXP-97
_computing_publication_material  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)+(0.0366P)²+11.6945P] where P=(Fo²+2Fc²)/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         1756
_refine_ls_number_parameters     145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_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
C1 C 0.81709(9) 0.76041(9) 0.11017(16) 0.0226(4) Uani 1 1 d . . .
H1 H 0.7930 0.7195 0.1081 0.027 Uiso 1 1 calc R . .
C2 C 0.79223(9) 0.79604(9) 0.12433(16) 0.0226(4) Uani 1 1 d . . .
H2 H 0.7515 0.7790 0.1319 0.027 Uiso 1 1 calc R . .
C3 C 0.82803(9) 0.85722(9) 0.12727(15) 0.0195(4) Uani 1 1 d . . .
C4 C 0.88898(9) 0.88243(9) 0.11380(16) 0.0235(4) Uani 1 1 d . . .
H4 H 0.9130 0.9233 0.1145 0.028 Uiso 1 1 calc R . .
C5 C 0.91387(9) 0.84720(10) 0.09947(16) 0.0229(4) Uani 1 1 d . . .
H5 H 0.9544 0.8644 0.0901 0.028 Uiso 1 1 calc R . .
C6 C 0.87814(9) 0.78570(9) 0.09903(15) 0.0195(4) Uani 1 1 d . . .
C7 C 0.90656(9) 0.74936(9) 0.09250(15) 0.0191(4) Uani 1 1 d . . .
C8 C 0.76990(9) 0.52973(9) -0.01323(15) 0.0193(4) Uani 1 1 d . . .
N1 N 0.89077(7) 0.70244(7) 0.03425(13) 0.0204(4) Uani 1 1 d . . .
N2 N 0.93122(8) 0.68513(8) 0.04959(14) 0.0248(4) Uani 1 1 d . . .
N3 N 0.96923(8) 0.71967(8) 0.11468(14) 0.0251(4) Uani 1 1 d . . .
N4 N 0.95467(7) 0.76050(7) 0.14418(13) 0.0208(4) Uani 1 1 d . . .
O1 O 0.78754(7) 0.58358(6) -0.01326(12) 0.0269(3) Uani 1 1 d . . .
O2 O 0.71780(6) 0.49092(6) 0.01221(12) 0.0258(3) Uani 1 1 d . . .
O1W O 0.75877(9) 0.6667 -0.0833 0.0329(6) Uani 1 2 d SD . .
Zn1 Zn 0.835022(12) 0.6667 -0.0833 0.01966(12) Uani 1 2 d S . .
Zn2 Zn 0.6667 0.512949(12) 0.0833 0.01847(11) Uani 1 2 d S . .
H1A H 0.7277(8) 0.6392(9) -0.067(2) 0.028 Uiso 1 1 d D . .


_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
C1 C2 1.389(3) . ?
C1 C6 1.396(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(3) . ?
C3 C8 1.502(3) 34_665 ?
C4 C5 1.380(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.471(3) . ?
C7 N1 1.335(3) . ?
C7 N4 1.335(3) . ?
C8 O1 1.242(3) . ?
C8 O2 1.272(2) . ?
C8 C3 1.502(3) 28_665 ?
N1 N2 1.357(2) . ?
N1 Zn1 2.0339(17) . ?
N2 N3 1.293(3) . ?
N3 N4 1.359(2) . ?
N4 Zn2 2.0062(17) 25_665 ?
O1 Zn1 2.1086(15) . ?
O2 Zn2 1.9493(14) . ?
O1W Zn1 1.992(2) . ?
O1W H1A 0.798(16) . ?
Zn1 N1 2.0338(17) 11_564 ?
Zn1 O1 2.1087(15) 11_564 ?
Zn2 O2 1.9494(14) 18_654 ?
Zn2 N4 2.0062(17) 25_665 ?
Zn2 N4 2.0063(17) 30_455 ?

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
C2 C1 C6 120.26(19) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C1 C2 C3 120.18(19) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 119.39(18) . . ?
C2 C3 C8 121.59(18) . 34_665 ?
C4 C3 C8 118.80(18) . 34_665 ?
C5 C4 C3 120.63(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.04(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.48(18) . . ?
C1 C6 C7 121.77(18) . . ?
C5 C6 C7 118.66(18) . . ?
N1 C7 N4 109.33(17) . . ?
N1 C7 C6 127.14(18) . . ?
N4 C7 C6 123.50(18) . . ?
O1 C8 O2 123.09(18) . . ?
O1 C8 C3 122.43(18) . 28_665 ?
O2 C8 C3 114.43(18) . 28_665 ?
C7 N1 N2 106.39(16) . . ?
C7 N1 Zn1 134.45(14) . . ?
N2 N1 Zn1 117.60(13) . . ?
N3 N2 N1 108.96(16) . . ?
N2 N3 N4 109.08(16) . . ?
C7 N4 N3 106.22(16) . . ?
C7 N4 Zn2 131.61(14) . 25_665 ?
N3 N4 Zn2 122.13(13) . 25_665 ?
C8 O1 Zn1 149.32(15) . . ?
C8 O2 Zn2 120.99(13) . . ?
Zn1 O1W H1A 124.5(19) . . ?
O1W Zn1 N1 119.10(5) . 11_564 ?
O1W Zn1 N1 119.10(5) . . ?
N1 Zn1 N1 121.80(10) 11_564 . ?
O1W Zn1 O1 85.78(4) . . ?
N1 Zn1 O1 91.66(6) 11_564 . ?
N1 Zn1 O1 92.44(7) . . ?
O1W Zn1 O1 85.77(4) . 11_564 ?
N1 Zn1 O1 92.44(7) 11_564 11_564 ?
N1 Zn1 O1 91.66(6) . 11_564 ?
O1 Zn1 O1 171.55(8) . 11_564 ?
O2 Zn2 O2 100.74(9) . 18_654 ?
O2 Zn2 N4 110.75(6) . 25_665 ?
O2 Zn2 N4 105.31(7) 18_654 25_665 ?
O2 Zn2 N4 105.31(7) . 30_455 ?
O2 Zn2 N4 110.75(6) 18_654 30_455 ?
N4 Zn2 N4 122.02(10) 25_665 30_455 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.1(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C8 -173.24(19) . . . 34_665 ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C8 C3 C4 C5 173.54(19) 34_665 . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C2 C1 C6 C7 174.7(2) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C4 C5 C6 C7 -174.63(19) . . . . ?
C1 C6 C7 N1 49.0(3) . . . . ?
C5 C6 C7 N1 -134.6(2) . . . . ?
C1 C6 C7 N4 -133.1(2) . . . . ?
C5 C6 C7 N4 43.3(3) . . . . ?
N4 C7 N1 N2 -1.2(2) . . . . ?
C6 C7 N1 N2 177.0(2) . . . . ?
N4 C7 N1 Zn1 -165.92(15) . . . . ?
C6 C7 N1 Zn1 12.2(3) . . . . ?
C7 N1 N2 N3 0.6(2) . . . . ?
Zn1 N1 N2 N3 168.35(14) . . . . ?
N1 N2 N3 N4 0.2(2) . . . . ?
N1 C7 N4 N3 1.3(2) . . . . ?
C6 C7 N4 N3 -176.93(19) . . . . ?
N1 C7 N4 Zn2 -176.24(14) . . . 25_665 ?
C6 C7 N4 Zn2 5.6(3) . . . 25_665 ?
N2 N3 N4 C7 -0.9(2) . . . . ?
N2 N3 N4 Zn2 176.89(14) . . . 25_665 ?
O2 C8 O1 Zn1 -137.6(2) . . . . ?
C3 C8 O1 Zn1 45.0(4) 28_665 . . . ?
O1 C8 O2 Zn2 -14.8(3) . . . . ?
C3 C8 O2 Zn2 162.80(13) 28_665 . . . ?
C7 N1 Zn1 O1W -38.1(2) . . . . ?
N2 N1 Zn1 O1W 158.40(12) . . . . ?
C7 N1 Zn1 N1 141.9(2) . . . 11_564 ?
N2 N1 Zn1 N1 -21.60(12) . . . 11_564 ?
C7 N1 Zn1 O1 -124.65(19) . . . . ?
N2 N1 Zn1 O1 71.88(15) . . . . ?
C7 N1 Zn1 O1 48.0(2) . . . 11_564 ?
N2 N1 Zn1 O1 -115.51(15) . . . 11_564 ?
C8 O1 Zn1 O1W 120.5(3) . . . . ?
C8 O1 Zn1 N1 1.5(3) . . . 11_564 ?
C8 O1 Zn1 N1 -120.4(3) . . . . ?
C8 O1 Zn1 O1 120.6(3) . . . 11_564 ?
C8 O2 Zn2 O2 -153.44(18) . . . 18_654 ?
C8 O2 Zn2 N4 -42.39(18) . . . 25_665 ?
C8 O2 Zn2 N4 91.36(16) . . . 30_455 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.072


