# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Jing Huang'
'Shenglin Xiang'
'Jianyong Zhang'
'Chengyong Su'
_publ_contact_author_name        'Jianyong Zhang'
_publ_contact_author_email       zhjyong@mail.sysu.edu.cn

data_2
_database_code_depnum_ccdc_archive 'CCDC 800070'
#TrackingRef '2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H36 Cu F6 N4 O10 Si'
_chemical_formula_weight         746.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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   P4/ncc

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

_cell_length_a                   13.5377(2)
_cell_length_b                   13.5377(2)
_cell_length_c                   18.3726(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3367.13(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1540
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_T_max  0.7267
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Germini
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4693
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         6.54
_diffrn_reflns_theta_max         62.62
_reflns_number_total             1340
_reflns_number_gt                992
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0910P)^2^+24.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1340
_refine_ls_number_parameters     135
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2311
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002

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 1.2500 -0.2500 0.2500 0.0453(3) Uani 1 4 d S . .
Si1 Si 0.7500 -0.2500 0.54391(14) 0.0573(6) Uani 1 4 d S . .
C1 C 1.2248(3) -0.3742(4) 0.1203(3) 0.0695(14) Uani 1 1 d . . .
H1A H 1.2949 -0.3760 0.1223 0.083 Uiso 1 1 calc R . .
C2 C 1.0777(3) -0.3213(4) 0.1699(3) 0.0649(13) Uani 1 1 d . . .
H2A H 1.0430 -0.2858 0.2065 0.078 Uiso 1 1 calc R . .
C3 C 1.0248(4) -0.3685(5) 0.1160(4) 0.1049(19) Uani 1 1 d . . .
H3A H 0.9547 -0.3676 0.1168 0.126 Uiso 1 1 calc R . .
C4 C 1.1797(4) -0.4220(5) 0.0655(3) 0.1041(18) Uani 1 1 d . . .
H4A H 1.2177 -0.4581 0.0312 0.125 Uiso 1 1 calc RD . .
C5 C 1.0755(5) -0.4185(5) 0.0590(3) 0.1083(19) Uani 1 1 d DU . .
N1 N 1.1769(2) -0.3242(2) 0.17213(17) 0.0467(8) Uani 1 1 d . . .
C6 C 1.0210(5) -0.4592(5) -0.0147(4) 0.105(2) Uani 1 1 d DU . 1
O1 O 0.9621(3) -0.3860(3) -0.04528(19) 0.0456(10) Uani 0.70 1 d PU A 1
H1 H 0.9192 -0.3682 -0.0150 0.068 Uiso 0.70 1 calc PR A 1
O1' O 1.0878(11) -0.4670(11) -0.0661(8) 0.100(4) Uani 0.30 1 d PU B 2
H1' H 1.1380 -0.4933 -0.0492 0.150 Uiso 0.30 1 d PD C 2
F1 F 0.8618(3) -0.2967(3) 0.5415(3) 0.1284(17) Uani 1 1 d U . .
F2 F 0.7500 -0.2500 0.6277(6) 0.197(5) Uani 1 4 d SU . .
F3 F 0.7500 -0.2500 0.4584(10) 0.284(7) Uani 1 4 d SU . .
O1W O 1.1133(3) -0.1133(3) 0.2500 0.0932(17) Uani 1 2 d SU D 1
O2W' O 1.0934(9) 0.3931(9) 0.1915(5) 0.059(3) Uani 0.25 1 d PU E 1
O3W O 1.1195(8) 0.2219(9) 0.2595(6) 0.127(4) Uani 0.50 1 d PU F 1
O2W O 1.0619(7) 0.3191(9) 0.1917(5) 0.048(3) Uani 0.25 1 d P G -2

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 0.0535(3) 0.0535(3) 0.0289(4) 0.000 0.000 -0.0340(5)
Si1 0.0508(7) 0.0508(7) 0.0703(14) 0.000 0.000 0.000
C1 0.050(2) 0.084(3) 0.075(3) -0.036(2) -0.012(2) -0.003(2)
C2 0.057(2) 0.070(3) 0.069(2) -0.028(2) -0.010(2) -0.006(2)
C3 0.060(3) 0.114(4) 0.141(4) -0.068(3) -0.044(3) 0.010(3)
C4 0.070(3) 0.127(4) 0.115(3) -0.083(3) -0.022(3) 0.014(3)
C5 0.086(3) 0.123(4) 0.116(3) -0.074(3) -0.032(3) 0.006(3)
N1 0.0452(16) 0.0493(17) 0.0457(15) -0.0062(14) -0.0069(14) -0.0139(13)
C6 0.097(4) 0.102(4) 0.117(4) 0.005(3) 0.005(3) 0.003(3)
O1 0.0503(19) 0.0429(18) 0.0435(17) -0.0055(16) -0.0091(16) 0.0001(16)
O1' 0.092(6) 0.104(7) 0.105(7) -0.019(6) -0.009(6) -0.003(6)
F1 0.0721(18) 0.0745(19) 0.239(5) -0.005(3) 0.029(3) 0.0014(16)
F2 0.242(7) 0.242(7) 0.107(6) 0.000 0.000 0.000
F3 0.311(9) 0.311(9) 0.231(12) 0.000 0.000 0.000
O1W 0.089(2) 0.089(2) 0.101(4) 0.001(2) 0.001(2) -0.023(3)
O2W' 0.088(7) 0.061(6) 0.027(4) 0.005(4) -0.027(5) -0.002(5)
O3W 0.110(6) 0.143(8) 0.129(6) -0.009(6) 0.003(6) -0.013(6)
O2W 0.036(5) 0.088(7) 0.019(4) 0.023(5) 0.005(4) 0.002(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
Cu1 N1 2.009(3) 8_665 ?
Cu1 N1 2.009(3) . ?
Cu1 N1 2.009(3) 7_635 ?
Cu1 N1 2.009(3) 2_745 ?
Si1 F2 1.540(11) . ?
Si1 F3 1.571(18) . ?
Si1 F1 1.641(3) 3_545 ?
Si1 F1 1.641(3) 4_655 ?
Si1 F1 1.641(3) . ?
Si1 F1 1.641(3) 2_645 ?
C1 N1 1.336(6) . ?
C1 C4 1.343(7) . ?
C1 H1A 0.9500 . ?
C2 N1 1.344(6) . ?
C2 C3 1.379(7) . ?
C2 H2A 0.9500 . ?
C3 C5 1.422(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.416(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.638(8) . ?
C6 C6 1.356(14) 9_745 ?
C6 O1 1.390(8) . ?
O1 H1 0.8400 . ?
O1' H1' 0.8273 . ?

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 179.43(19) 8_665 . ?
N1 Cu1 N1 89.18(18) 8_665 7_635 ?
N1 Cu1 N1 90.82(18) . 7_635 ?
N1 Cu1 N1 90.82(18) 8_665 2_745 ?
N1 Cu1 N1 89.18(18) . 2_745 ?
N1 Cu1 N1 179.43(19) 7_635 2_745 ?
F2 Si1 F3 180.000(3) . . ?
F2 Si1 F1 91.5(2) . 3_545 ?
F3 Si1 F1 88.5(2) . 3_545 ?
F2 Si1 F1 91.5(2) . 4_655 ?
F3 Si1 F1 88.5(2) . 4_655 ?
F1 Si1 F1 176.9(4) 3_545 4_655 ?
F2 Si1 F1 91.5(2) . . ?
F3 Si1 F1 88.5(2) . . ?
F1 Si1 F1 89.959(12) 3_545 . ?
F1 Si1 F1 89.959(12) 4_655 . ?
F2 Si1 F1 91.5(2) . 2_645 ?
F3 Si1 F1 88.5(2) . 2_645 ?
F1 Si1 F1 89.959(12) 3_545 2_645 ?
F1 Si1 F1 89.959(12) 4_655 2_645 ?
F1 Si1 F1 176.9(4) . 2_645 ?
N1 C1 C4 123.8(4) . . ?
N1 C1 H1A 118.1 . . ?
C4 C1 H1A 118.1 . . ?
N1 C2 C3 121.8(4) . . ?
N1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
C2 C3 C5 119.9(5) . . ?
C2 C3 H3A 120.0 . . ?
C5 C3 H3A 120.0 . . ?
C1 C4 C5 120.0(5) . . ?
C1 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C4 C5 C3 115.7(5) . . ?
C4 C5 C6 120.5(5) . . ?
C3 C5 C6 123.5(5) . . ?
C1 N1 C2 118.6(4) . . ?
C1 N1 Cu1 121.4(3) . . ?
C2 N1 Cu1 120.0(3) . . ?
C6 C6 O1 120.1(8) 9_745 . ?
C6 C6 C5 97.6(7) 9_745 . ?
O1 C6 C5 110.7(5) . . ?
C6 O1 H1 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        62.62
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.118