# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Daofeng Sun.'
'Fangna Dai.'
'Haiyan He.'

_publ_contact_author_name        'Daofeng Sun'
_publ_contact_author_email       DFSUN@SDU.EDU.CN

_publ_section_title              
;
A new luminescent 3D metal-organic framework
possessing a rare (3,5)-connected net which can be transformed from a 2D
double layer
;

# Attachment '1.cif'

data_test
_database_code_depnum_ccdc_archive 'CCDC 701919'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 O4 Zn'
_chemical_formula_weight         285.59

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'
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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   8.8130(10)
_cell_length_b                   16.3419(18)
_cell_length_c                   17.301(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.185(2)
_cell_angle_gamma                90.00
_cell_volume                     2426.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2164
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.8

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_process_details   ?

_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  ?
_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            6612
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         26.36
_reflns_number_total             2481
_reflns_number_gt                2009
_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^)+(0.0473P)^2^+5.7185P] 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         2481
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1000
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Zn Zn 0.83593(4) 0.06787(2) 0.27519(2) 0.02344(14) Uani 1 1 d . . .
O1 O 0.9152(3) -0.04357(15) 0.28842(18) 0.0440(7) Uani 1 1 d . . .
O2 O 1.1267(3) -0.46825(15) 0.26939(17) 0.0370(6) Uani 1 1 d . . .
O3 O 0.9488(3) 0.13764(16) 0.36006(16) 0.0398(6) Uani 1 1 d . . .
O4 O 1.1764(3) 0.12223(17) 0.32597(16) 0.0433(7) Uani 1 1 d . . .
C1 C 1.0000 -0.0788(3) 0.2500 0.0305(11) Uani 1 2 d S . .
C2 C 1.0000 -0.1711(3) 0.2500 0.0285(10) Uani 1 2 d S . .
C3 C 1.0506(4) -0.2121(2) 0.3222(2) 0.0303(8) Uani 1 1 d . . .
C4 C 1.0462(4) -0.2978(2) 0.3225(2) 0.0276(7) Uani 1 1 d . . .
C5 C 1.0000 -0.3383(3) 0.2500 0.0251(10) Uani 1 2 d S . .
C6 C 1.0000 -0.4300(3) 0.2500 0.0292(10) Uani 1 2 d S . .
C7 C 1.1144(5) -0.1667(3) 0.3986(2) 0.0489(11) Uani 1 1 d . . .
H7A H 1.1430 -0.2051 0.4414 0.073 Uiso 1 1 calc R . .
H7B H 1.0364 -0.1301 0.4092 0.073 Uiso 1 1 calc R . .
H7C H 1.2046 -0.1359 0.3938 0.073 Uiso 1 1 calc R . .
C8 C 1.0861(5) -0.3441(2) 0.4001(2) 0.0404(9) Uani 1 1 d . . .
H8A H 1.1156 -0.3061 0.4432 0.061 Uiso 1 1 calc R . .
H8B H 1.1710 -0.3808 0.4000 0.061 Uiso 1 1 calc R . .
H8C H 0.9968 -0.3748 0.4065 0.061 Uiso 1 1 calc R . .
C9 C 1.0926(4) 0.1500(2) 0.3696(2) 0.0306(8) Uani 1 1 d . . .
C10 C 1.1728(4) 0.2025(2) 0.4383(2) 0.0297(7) Uani 1 1 d . . .
C11 C 1.2463(4) 0.1644(2) 0.5089(2) 0.0338(8) Uani 1 1 d . . .
C12 C 1.2414(6) 0.0724(2) 0.5169(3) 0.0571(13) Uani 1 1 d . . .
H12A H 1.2980 0.0567 0.5690 0.086 Uiso 1 1 calc R . .
H12B H 1.2881 0.0474 0.4778 0.086 Uiso 1 1 calc R . .
H12C H 1.1351 0.0548 0.5090 0.086 Uiso 1 1 calc R . .
C13 C 1.1751(4) 0.2873(2) 0.4278(2) 0.0346(8) Uani 1 1 d . . .
C14 C 1.0952(7) 0.3251(3) 0.3492(3) 0.0659(15) Uani 1 1 d . . .
H14A H 1.0477 0.2828 0.3133 0.099 Uiso 1 1 calc R . .
H14B H 1.1705 0.3538 0.3272 0.099 Uiso 1 1 calc R . .
H14C H 1.0165 0.3627 0.3574 0.099 Uiso 1 1 calc R . .

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
Zn 0.0194(2) 0.0219(2) 0.0278(2) 0.00027(16) 0.00308(15) -0.00067(15)
O1 0.0445(16) 0.0278(13) 0.0656(19) 0.0092(13) 0.0247(14) 0.0109(12)
O2 0.0188(11) 0.0257(12) 0.0659(18) 0.0069(12) 0.0081(12) 0.0016(10)
O3 0.0304(13) 0.0461(16) 0.0420(15) -0.0168(12) 0.0061(12) -0.0084(11)
O4 0.0348(14) 0.0570(18) 0.0371(15) -0.0185(13) 0.0064(12) -0.0059(13)
C1 0.023(2) 0.025(2) 0.040(3) 0.000 0.001(2) 0.000
C2 0.024(2) 0.021(2) 0.039(3) 0.000 0.006(2) 0.000
C3 0.0272(17) 0.0287(18) 0.0322(19) -0.0069(14) 0.0010(14) -0.0006(14)
C4 0.0239(16) 0.0289(17) 0.0285(17) 0.0020(14) 0.0025(14) 0.0015(13)
C5 0.020(2) 0.021(2) 0.033(3) 0.000 0.0031(19) 0.000
C6 0.024(2) 0.024(2) 0.041(3) 0.000 0.010(2) 0.000
C7 0.060(3) 0.040(2) 0.039(2) -0.0102(18) -0.004(2) 0.002(2)
C8 0.044(2) 0.042(2) 0.033(2) 0.0066(17) 0.0050(17) 0.0065(17)
C9 0.0335(19) 0.0292(18) 0.0272(18) -0.0044(14) 0.0029(15) -0.0025(14)
C10 0.0277(17) 0.0345(19) 0.0251(17) -0.0062(14) 0.0022(14) -0.0046(14)
C11 0.0374(19) 0.0318(18) 0.0296(18) -0.0041(15) 0.0020(15) -0.0056(15)
C12 0.084(3) 0.033(2) 0.045(2) 0.0009(19) -0.004(2) -0.008(2)
C13 0.041(2) 0.0333(19) 0.0257(18) -0.0011(15) 0.0004(15) -0.0062(16)
C14 0.099(4) 0.045(3) 0.037(2) 0.007(2) -0.019(2) -0.016(3)

_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
Zn O2 1.917(2) 3_455 ?
Zn O4 1.944(3) 2_755 ?
Zn O3 1.944(2) . ?
Zn O1 1.945(2) . ?
O1 C1 1.248(3) . ?
O2 C6 1.257(3) . ?
O2 Zn 1.917(2) 3_545 ?
O3 C9 1.257(4) . ?
O4 C9 1.256(4) . ?
O4 Zn 1.944(3) 2_755 ?
C1 O1 1.248(3) 2_755 ?
C1 C2 1.508(6) . ?
C2 C3 1.399(4) 2_755 ?
C2 C3 1.399(4) . ?
C3 C4 1.401(5) . ?
C3 C7 1.508(5) . ?
C4 C5 1.395(4) . ?
C4 C8 1.511(5) . ?
C5 C4 1.395(4) 2_755 ?
C5 C6 1.498(6) . ?
C6 O2 1.257(3) 2_755 ?
C9 C10 1.505(4) . ?
C10 C11 1.392(5) . ?
C10 C13 1.400(5) . ?
C11 C13 1.399(5) 7_756 ?
C11 C12 1.510(5) . ?
C13 C11 1.399(5) 7_756 ?
C13 C14 1.512(5) . ?

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
O2 Zn O4 103.77(11) 3_455 2_755 ?
O2 Zn O3 122.71(12) 3_455 . ?
O4 Zn O3 109.03(12) 2_755 . ?
O2 Zn O1 91.91(11) 3_455 . ?
O4 Zn O1 118.60(12) 2_755 . ?
O3 Zn O1 110.62(12) . . ?
C1 O1 Zn 127.7(3) . . ?
C6 O2 Zn 130.2(2) . 3_545 ?
C9 O3 Zn 121.4(2) . . ?
C9 O4 Zn 141.9(2) . 2_755 ?
O1 C1 O1 125.1(4) 2_755 . ?
O1 C1 C2 117.4(2) 2_755 . ?
O1 C1 C2 117.4(2) . . ?
C3 C2 C3 122.6(4) 2_755 . ?
C3 C2 C1 118.7(2) 2_755 . ?
C3 C2 C1 118.7(2) . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 C7 121.7(3) . . ?
C4 C3 C7 119.6(3) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C8 121.5(3) . . ?
C3 C4 C8 120.2(3) . . ?
C4 C5 C4 123.4(4) . 2_755 ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C6 118.3(2) 2_755 . ?
O2 C6 O2 120.3(4) 2_755 . ?
O2 C6 C5 119.9(2) 2_755 . ?
O2 C6 C5 119.9(2) . . ?
O4 C9 O3 125.2(3) . . ?
O4 C9 C10 116.5(3) . . ?
O3 C9 C10 118.3(3) . . ?
C11 C10 C13 122.7(3) . . ?
C11 C10 C9 118.6(3) . . ?
C13 C10 C9 118.6(3) . . ?
C10 C11 C13 118.9(3) . 7_756 ?
C10 C11 C12 120.6(3) . . ?
C13 C11 C12 120.6(3) 7_756 . ?
C11 C13 C10 118.4(3) 7_756 . ?
C11 C13 C14 121.3(3) 7_756 . ?
C10 C13 C14 120.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.081