# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Jian Zhang'
_publ_contact_author_email       zhj@fjirsm.ac.cn
loop_
_publ_author_name
'Jian Zhang'
'Yan-Xi Tan'
'Yan-Ping He'

data_a
_database_code_depnum_ccdc_archive 'CCDC 833721'
#TrackingRef '- A.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H8 Cl Cu4 O16'
_chemical_formula_weight         841.95

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pm-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   15.3840(11)
_cell_length_b                   15.3840(11)
_cell_length_c                   15.3840(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3640.9(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    827
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      27.440

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1239.0
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none

_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            23178
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.44
_reflns_number_total             893
_reflns_number_gt                878
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.1708P)^2^+3.8263P] 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    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         893
_refine_ls_number_parameters     35
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.2307
_refine_ls_wR_factor_gt          0.2285
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_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
Cu1 Cu 0.33601(6) 0.5000 0.0000 0.0163(5) Uani 1 4 d S . .
Cl1 Cl 0.5000 0.5000 0.0000 0.0336(11) Uani 1 16 d S . .
O1 O 0.3134(3) 0.4145(3) -0.0899(3) 0.0489(12) Uani 1 1 d . . .
C1 C 0.3483(3) 0.3483(3) -0.1175(4) 0.0250(12) Uani 1 2 d S . .
C2 C 0.3069(3) 0.3069(3) -0.1964(4) 0.0277(14) Uani 1 2 d S . .
C3 C 0.3438(4) 0.2334(3) -0.2334(3) 0.0296(13) Uani 1 2 d S . .
H3A H 0.3933 0.2089 -0.2089 0.036 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
Cu1 0.0226(6) 0.0138(6) 0.0124(6) 0.000 0.000 0.000
Cl1 0.0171(11) 0.0171(11) 0.066(3) 0.000 0.000 0.000
O1 0.046(2) 0.051(2) 0.051(2) -0.0355(19) -0.0253(17) 0.0218(17)
C1 0.0272(17) 0.0272(17) 0.021(3) -0.0043(15) -0.0043(15) 0.001(2)
C2 0.0287(19) 0.0287(19) 0.026(3) -0.0110(18) -0.0110(18) 0.010(2)
C3 0.029(3) 0.0301(19) 0.0301(19) -0.010(3) -0.0111(18) 0.0111(18)

_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 O1 1.940(3) . ?
Cu1 O1 1.940(3) 4_565 ?
Cu1 O1 1.940(3) 27_565 ?
Cu1 O1 1.940(3) 26 ?
Cu1 Cl1 2.5228(9) . ?
Cl1 Cu1 2.5228(9) 37_665 ?
Cl1 Cu1 2.5228(9) 25_665 ?
Cl1 Cu1 2.5228(9) 13 ?
O1 C1 1.227(4) . ?
C1 O1 1.227(4) 38 ?
C1 C2 1.512(8) . ?
C2 C3 1.387(4) . ?
C2 C3 1.387(4) 8 ?
C3 C2 1.387(4) 11 ?
C3 H3A 0.9300 . ?

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
O1 Cu1 O1 159.4(2) . 4_565 ?
O1 Cu1 O1 85.4(3) . 27_565 ?
O1 Cu1 O1 90.9(3) 4_565 27_565 ?
O1 Cu1 O1 90.9(3) . 26 ?
O1 Cu1 O1 85.4(3) 4_565 26 ?
O1 Cu1 O1 159.4(2) 27_565 26 ?
O1 Cu1 Cl1 100.32(12) . . ?
O1 Cu1 Cl1 100.32(12) 4_565 . ?
O1 Cu1 Cl1 100.32(12) 27_565 . ?
O1 Cu1 Cl1 100.32(12) 26 . ?
Cu1 Cl1 Cu1 90.0 37_665 25_665 ?
Cu1 Cl1 Cu1 90.0 37_665 . ?
Cu1 Cl1 Cu1 180.0 25_665 . ?
Cu1 Cl1 Cu1 180.0 37_665 13 ?
Cu1 Cl1 Cu1 90.0 25_665 13 ?
Cu1 Cl1 Cu1 90.0 . 13 ?
C1 O1 Cu1 137.0(4) . . ?
O1 C1 O1 127.3(6) 38 . ?
O1 C1 C2 116.3(3) 38 . ?
O1 C1 C2 116.3(3) . . ?
C3 C2 C3 120.0(6) . 8 ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C1 120.0(3) 8 . ?
C2 C3 C2 120.0(6) 11 . ?
C2 C3 H3A 120.0 11 . ?
C2 C3 H3A 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.986
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.145