# 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        'Heyong He'
_publ_contact_author_email       HEYONGHE@FUDAN.EDU.CN

_publ_section_title              
;
Honeycomb nanoscale-porous material constructed from copper
complexes and mixed-addenda Lindqvist-type polyoxoanions
;
loop_
_publ_author_name
'Heyong He'
'Chengbo Du'
'Zuping Kong'
'Yuanhang Ren'
'Chunling Wang'
;
Linhong Weng
;
'Bin Yue'

data_192
_database_code_depnum_ccdc_archive 'CCDC 744592'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H24 Cu3 N6 O50 S12 V3.96 W8.04 '
_chemical_formula_weight         3812.08

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P6/mcc

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

_cell_length_a                   23.717(6)
_cell_length_b                   23.717(6)
_cell_length_c                   22.033(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     10733(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      27.90

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10996
_exptl_absorpt_coefficient_mu    4.900
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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 '100x100 microns'
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            47713
_diffrn_reflns_av_R_equivalents  0.1325
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         27.90
_reflns_number_total             4317
_reflns_number_gt                1764
_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 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^)+(0.2000P)^2^+0.0000P] 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    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4317
_refine_ls_number_parameters     105
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.3215
_refine_ls_wR_factor_gt          0.2401
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_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
Cu1 Cu 0.5000 0.5000 1.0000 0.0769(14) Uani 1 4 d S . .
V1 V 0.58724(4) 0.33291(4) 0.18932(3) 0.0456(3) Uani 0.33 1 d P . .
W1 W 0.58724(4) 0.33291(4) 0.18932(3) 0.0456(3) Uani 0.67 1 d P . .
S1 S 0.6278(6) 0.4696(6) 1.0355(5) 0.099(3) Uiso 0.50 1 d PD . .
S2 S 0.6112(8) 0.6373(8) 1.0370(7) 0.146(5) Uiso 0.50 1 d PD . .
O1 O 0.6025(4) 0.3975(4) 0.2500 0.067(4) Uani 1 2 d S . .
O2 O 0.5287(6) 0.3326(6) 0.1452(5) 0.091(4) Uani 1 1 d . . .
O3 O 0.5391(7) 0.2695(4) 0.2500 0.063(4) Uani 1 2 d S . .
O4 O 0.6667 0.3333 0.2500 0.054(6) Uani 1 6 d S . .
O5 O 0.6023(5) 0.2695(5) 0.1527(5) 0.065(3) Uani 1 1 d . . .
O6 O 0.6035(11) 0.5019(12) 1.0000 0.114(8) Uani 1 2 d SD . .
O7 O 0.5478(12) 0.6001(10) 1.0000 0.105(7) Uani 1 2 d SD . .
C1 C 0.5000 0.5000 0.7842(8) 0.091(9) Uani 1 2 d SD . .
C2 C 0.4846(12) 0.5390(10) 0.8169(7) 0.110(9) Uani 1 1 d D . .
H2 H 0.4731 0.5659 0.7961 0.133 Uiso 1 1 calc R . .
C3 C 0.4852(11) 0.5407(10) 0.8788(7) 0.100(8) Uani 1 1 d D . .
H3 H 0.4758 0.5689 0.9000 0.120 Uiso 1 1 calc R . .
C4 C 0.602(2) 0.3906(12) 1.0000 0.148(14) Uiso 1 2 d SD . .
C5 C 0.7066(13) 0.498(3) 1.0000 0.23(2) Uiso 1 2 d SD . .
C6 C 0.604(3) 0.704(2) 1.070(2) 0.18(2) Uiso 0.50 1 d PD . .
C7 C 0.682(2) 0.643(4) 1.0000 0.32(4) Uiso 1 2 d SD . .
N1 N 0.5000 0.5000 0.9082(7) 0.067(5) Uani 1 2 d SD . .

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
Cu1 0.132(4) 0.105(4) 0.0240(16) 0.000 0.000 0.082(3)
V1 0.0489(6) 0.0535(5) 0.0376(5) -0.0012(4) -0.0060(3) 0.0279(4)
W1 0.0489(6) 0.0535(5) 0.0376(5) -0.0012(4) -0.0060(3) 0.0279(4)
O1 0.073(7) 0.073(7) 0.059(8) -0.004(8) -0.004(8) 0.038(9)
O2 0.096(10) 0.095(10) 0.076(8) -0.003(7) -0.012(7) 0.044(8)
O3 0.068(10) 0.063(7) 0.059(8) 0.001(8) 0.000 0.034(5)
O4 0.063(10) 0.063(10) 0.038(11) 0.000 0.000 0.031(5)
O5 0.063(7) 0.060(7) 0.064(7) -0.007(6) -0.011(6) 0.025(5)
O6 0.138(19) 0.18(2) 0.094(14) 0.000 0.000 0.129(19)
O7 0.17(2) 0.103(15) 0.048(10) 0.000 0.000 0.071(15)
C1 0.17(3) 0.15(3) 0.024(10) 0.000 0.000 0.14(2)
C2 0.24(3) 0.134(19) 0.046(9) 0.016(11) 0.006(13) 0.16(2)
C3 0.20(2) 0.136(19) 0.033(8) 0.007(10) 0.014(11) 0.140(19)
N1 0.106(16) 0.092(15) 0.034(8) 0.000 0.000 0.073(13)

_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
Cu1 N1 2.023(15) 13_667 ?
Cu1 N1 2.023(15) . ?
Cu1 O7 2.06(2) 13_667 ?
Cu1 O7 2.06(2) . ?
Cu1 O6 2.432(19) 13_667 ?
Cu1 O6 2.432(19) . ?
V1 O2 1.692(13) . ?
V1 O5 1.891(10) . ?
V1 O3 1.907(8) . ?
V1 O5 1.923(10) 3_665 ?
V1 O1 1.927(8) . ?
V1 O4 2.3059(8) . ?
S1 O6 1.405(17) . ?
S1 S1 1.57(2) 16_557 ?
S1 C5 1.818(19) . ?
S1 C4 1.829(18) . ?
S2 O7 1.54(2) . ?
S2 S2 1.63(3) 16_557 ?
S2 C7 1.82(2) . ?
S2 C6 1.83(2) . ?
O1 W1 1.927(8) 10_665 ?
O1 V1 1.927(8) 10_665 ?
O3 W1 1.907(8) 12 ?
O3 V1 1.907(8) 12 ?
O4 W1 2.3059(8) 11_655 ?
O4 V1 2.3059(8) 11_655 ?
O4 W1 2.3059(8) 2_655 ?
O4 V1 2.3059(8) 2_655 ?
O4 W1 2.3059(8) 12 ?
O4 V1 2.3059(8) 12 ?
O4 W1 2.3059(8) 3_665 ?
O4 V1 2.3059(8) 3_665 ?
O4 V1 2.3059(8) 10_665 ?
O4 W1 2.3059(8) 10_665 ?
O5 W1 1.923(10) 2_655 ?
O5 V1 1.923(10) 2_655 ?
O6 S1 1.405(17) 16_557 ?
O7 S2 1.54(2) 16_557 ?
C1 C2 1.359(19) 4_665 ?
C1 C2 1.359(19) . ?
C1 C1 1.51(3) 7_556 ?
C2 C3 1.36(2) . ?
C3 N1 1.345(17) . ?
C4 S1 1.829(18) 16_557 ?
C5 S1 1.818(19) 16_557 ?
C7 S2 1.821(19) 16_557 ?
N1 C3 1.345(17) 4_665 ?

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
N1 Cu1 N1 180.000(11) 13_667 . ?
N1 Cu1 O7 90.000(5) 13_667 13_667 ?
N1 Cu1 O7 90.000(9) . 13_667 ?
N1 Cu1 O7 90.000(5) 13_667 . ?
N1 Cu1 O7 90.000(5) . . ?
O7 Cu1 O7 180.000(4) 13_667 . ?
N1 Cu1 O6 90.000(4) 13_667 13_667 ?
N1 Cu1 O6 90.000(7) . 13_667 ?
O7 Cu1 O6 90.6(9) 13_667 13_667 ?
O7 Cu1 O6 89.4(9) . 13_667 ?
N1 Cu1 O6 90.000(7) 13_667 . ?
N1 Cu1 O6 90.000(7) . . ?
O7 Cu1 O6 89.4(9) 13_667 . ?
O7 Cu1 O6 90.6(9) . . ?
O6 Cu1 O6 180.000(4) 13_667 . ?
O2 V1 O5 103.4(5) . . ?
O2 V1 O3 103.5(6) . . ?
O5 V1 O3 87.1(4) . . ?
O2 V1 O5 103.9(5) . 3_665 ?
O5 V1 O5 87.4(7) . 3_665 ?
O3 V1 O5 152.6(5) . 3_665 ?
O2 V1 O1 103.2(6) . . ?
O5 V1 O1 153.4(5) . . ?
O3 V1 O1 86.60(14) . . ?
O5 V1 O1 86.4(4) 3_665 . ?
O2 V1 O4 179.7(5) . . ?
O5 V1 O4 76.9(3) . . ?
O3 V1 O4 76.3(4) . . ?
O5 V1 O4 76.3(3) 3_665 . ?
O1 V1 O4 76.5(4) . . ?
O6 S1 S1 56.1(6) . 16_557 ?
O6 S1 C5 100.9(17) . . ?
S1 S1 C5 64.5(5) 16_557 . ?
O6 S1 C4 107.4(14) . . ?
S1 S1 C4 64.6(5) 16_557 . ?
C5 S1 C4 87(2) . . ?
O7 S2 S2 58.0(8) . 16_557 ?
O7 S2 C7 114.1(19) . . ?
S2 S2 C7 63.4(7) 16_557 . ?
O7 S2 C6 102(2) . . ?
S2 S2 C6 113.1(19) 16_557 . ?
C7 S2 C6 127(4) . . ?
W1 O1 V1 0.00(6) 10_665 10_665 ?
W1 O1 V1 116.4(8) 10_665 . ?
V1 O1 V1 116.4(8) 10_665 . ?
W1 O3 V1 0.00(5) 12 12 ?
W1 O3 V1 117.5(7) 12 . ?
V1 O3 V1 117.5(7) 12 . ?
W1 O4 V1 0.00(5) 11_655 11_655 ?
W1 O4 W1 89.94(4) 11_655 2_655 ?
V1 O4 W1 89.94(4) 11_655 2_655 ?
W1 O4 V1 89.94(4) 11_655 2_655 ?
V1 O4 V1 89.94(4) 11_655 2_655 ?
W1 O4 V1 0.00(4) 2_655 2_655 ?
W1 O4 W1 89.76(3) 11_655 12 ?
V1 O4 W1 89.76(3) 11_655 12 ?
W1 O4 W1 90.54(4) 2_655 12 ?
V1 O4 W1 90.54(4) 2_655 12 ?
W1 O4 V1 89.76(3) 11_655 12 ?
V1 O4 V1 89.76(3) 11_655 12 ?
W1 O4 V1 90.54(4) 2_655 12 ?
V1 O4 V1 90.54(4) 2_655 12 ?
W1 O4 V1 0.00(7) 12 12 ?
W1 O4 W1 90.54(4) 11_655 3_665 ?
V1 O4 W1 90.54(4) 11_655 3_665 ?
W1 O4 W1 89.76(3) 2_655 3_665 ?
V1 O4 W1 89.76(3) 2_655 3_665 ?
W1 O4 W1 179.57(4) 12 3_665 ?
V1 O4 W1 179.57(4) 12 3_665 ?
W1 O4 V1 90.54(4) 11_655 3_665 ?
V1 O4 V1 90.54(4) 11_655 3_665 ?
W1 O4 V1 89.76(3) 2_655 3_665 ?
V1 O4 V1 89.76(3) 2_655 3_665 ?
W1 O4 V1 179.57(4) 12 3_665 ?
V1 O4 V1 179.57(4) 12 3_665 ?
W1 O4 V1 0.00(5) 3_665 3_665 ?
W1 O4 V1 89.76(3) 11_655 10_665 ?
V1 O4 V1 89.76(3) 11_655 10_665 ?
W1 O4 V1 179.57(4) 2_655 10_665 ?
V1 O4 V1 179.57(4) 2_655 10_665 ?
W1 O4 V1 89.76(3) 12 10_665 ?
V1 O4 V1 89.76(3) 12 10_665 ?
W1 O4 V1 89.94(4) 3_665 10_665 ?
V1 O4 V1 89.94(4) 3_665 10_665 ?
W1 O4 W1 89.76(3) 11_655 10_665 ?
V1 O4 W1 89.76(3) 11_655 10_665 ?
W1 O4 W1 179.57(4) 2_655 10_665 ?
V1 O4 W1 179.57(4) 2_655 10_665 ?
W1 O4 W1 89.76(3) 12 10_665 ?
V1 O4 W1 89.76(3) 12 10_665 ?
W1 O4 W1 89.94(4) 3_665 10_665 ?
V1 O4 W1 89.94(4) 3_665 10_665 ?
V1 O4 W1 0.00(4) 10_665 10_665 ?
W1 O4 V1 179.57(4) 11_655 . ?
V1 O4 V1 179.57(4) 11_655 . ?
W1 O4 V1 89.76(3) 2_655 . ?
V1 O4 V1 89.76(3) 2_655 . ?
W1 O4 V1 89.94(4) 12 . ?
V1 O4 V1 89.94(4) 12 . ?
W1 O4 V1 89.76(3) 3_665 . ?
V1 O4 V1 89.76(3) 3_665 . ?
V1 O4 V1 90.54(4) 10_665 . ?
W1 O4 V1 90.54(4) 10_665 . ?
V1 O5 W1 117.1(6) . 2_655 ?
V1 O5 V1 117.1(6) . 2_655 ?
W1 O5 V1 0.00(5) 2_655 2_655 ?
S1 O6 S1 67.7(13) . 16_557 ?
S1 O6 Cu1 132.5(12) . . ?
S1 O6 Cu1 132.5(12) 16_557 . ?
S2 O7 S2 63.9(16) . 16_557 ?
S2 O7 Cu1 118.5(12) . . ?
S2 O7 Cu1 118.5(12) 16_557 . ?
C2 C1 C2 116.0(18) 4_665 . ?
C2 C1 C1 122.0(9) 4_665 7_556 ?
C2 C1 C1 122.0(9) . 7_556 ?
C1 C2 C3 123.1(16) . . ?
N1 C3 C2 117.6(16) . . ?
S1 C4 S1 50.7(10) . 16_557 ?
S1 C5 S1 51.0(10) 16_557 . ?
S2 C7 S2 53.2(13) 16_557 . ?
C3 N1 C3 122.5(18) . 4_665 ?
C3 N1 Cu1 118.8(9) . . ?
C3 N1 Cu1 118.8(9) 4_665 . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         2.849
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.267