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

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'George Shimizu'
_publ_contact_author_email       GSHIMIZU@UCALGARY.CA

_publ_section_title              
;
An amine-functionalized metal organic
framework for preferential CO2 adsorption at low pressures
;
loop_
_publ_author_name
'George Shimizu'
'Karl W Dawson'
'Simon S Iremonger'
'Ramanathan Vaidhyanathan'

# Attachment 'George_Shimizu_ZnAtzOx_data.cif'

data_publication_text
_database_code_depnum_ccdc_archive 'CCDC 734994'

#============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Zinc-triazolato-oxalate
_chemical_melting_point          ?
_chemical_formula_moiety         Zn2(C2O4)(C2N4H3)2.(H2O)0.5
_chemical_formula_sum            'C6 H7 N8 O4.50 Zn2'
_chemical_formula_weight         393.951

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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   13.838(3)
_cell_length_b                   12.784(3)
_cell_length_c                   16.885(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2987.0(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3040
_cell_measurement_theta_min      4.1
_cell_measurement_theta_max      26.4

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   
'Sheldrick, G. M., SADABS; Universitat Gottingen, 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.540598
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS APEX2 CCD diffractometer'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8998
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         26.36
_reflns_number_total             3040
_reflns_number_gt                2386
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_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.

The solvent water molecules were disordered and hence could not be refined
anisotropically. All the hydrogens were fixed by placing them in a riding
mode.Also the presence of disorder on one of the amine groups attached to
the triazolate ligand (N4 and N4') makes the overall hydrogen count differnt
from the one presented in the formula.
;

_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^)+(0.0543P)^2^+13.1406P] 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    'no refined H'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3040
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Zn1 Zn 0.59354(4) -0.02398(5) 0.92413(3) 0.02350(19) Uani 1 1 d . . .
Zn2 Zn 0.52247(4) -0.06802(5) 0.59787(3) 0.02296(19) Uani 1 1 d . . .
C1 C 0.5896(4) -0.0218(6) 0.7546(4) 0.0386(15) Uani 1 1 d . . .
C2 C 0.4938(4) -0.0742(5) 0.7779(3) 0.0313(13) Uani 1 1 d . . .
C3 C 0.5481(4) 0.2053(5) 0.9124(3) 0.0298(13) Uani 1 1 d . . .
C4 C 0.4178(4) 0.2247(5) 0.9766(3) 0.0311(13) Uani 1 1 d . . .
C5 C 0.2799(4) 0.0214(5) 0.4778(3) 0.0280(12) Uani 1 1 d . . .
C6 C 0.3120(4) -0.0243(5) 0.5946(3) 0.0318(14) Uani 1 1 d . . .
H6 H 0.3052 -0.0448 0.6472 0.038 Uiso 1 1 calc R . .
N1 N 0.4789(4) 0.2771(4) 0.9274(3) 0.0304(11) Uani 1 1 d . . .
N2 N 0.5326(3) 0.1156(4) 0.9491(3) 0.0263(10) Uani 1 1 d . . .
N3 N 0.4473(3) 0.1282(4) 0.9906(3) 0.0270(10) Uani 1 1 d . . .
N4 N 0.6278(5) 0.2250(5) 0.8655(4) 0.043(2) Uani 0.830(13) 1 d P . .
H4A H 0.6710 0.1774 0.8588 0.052 Uiso 0.830(13) 1 calc PR . .
H4B H 0.6343 0.2849 0.8429 0.052 Uiso 0.830(13) 1 calc PR . .
N5 N 0.3959(3) -0.0113(4) 0.5602(2) 0.0245(10) Uani 1 1 d . . .
N6 N 0.3756(3) 0.0180(4) 0.4824(2) 0.0254(10) Uani 1 1 d . . .
N7 N 0.2370(3) -0.0053(4) 0.5466(3) 0.0260(10) Uani 1 1 d . . .
N8 N 0.2298(4) 0.0517(6) 0.4127(3) 0.060(2) Uani 1 1 d . . .
H8A H 0.2602 0.0706 0.3706 0.072 Uiso 1 1 calc R . .
H8B H 0.1677 0.0522 0.4135 0.072 Uiso 1 1 calc R . .
N4' N 0.327(3) 0.254(3) 1.004(2) 0.054(11) Uiso 0.170(13) 1 d P . .
H4'1 H 0.2922 0.2097 1.0297 0.065 Uiso 0.170(13) 1 calc PR . .
H4'2 H 0.3063 0.3163 0.9960 0.065 Uiso 0.170(13) 1 calc PR . .
O1 O 0.6438(3) 0.0071(4) 0.8094(2) 0.0465(13) Uani 1 1 d . . .
O2 O 0.4784(3) -0.0838(4) 0.8503(2) 0.0393(11) Uani 1 1 d . . .
O3 O 0.6063(3) -0.0080(5) 0.6823(2) 0.0511(14) Uani 1 1 d . . .
O4 O 0.4416(3) -0.1027(4) 0.7209(2) 0.0407(11) Uani 1 1 d . . .
O100 O 0.833(2) 0.769(2) 0.1449(19) 0.100(10) Uiso 0.25 1 d P . .
O200 O 0.674(3) 0.732(4) 0.249(3) 0.160(16) Uiso 0.25 1 d P . .

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
Zn1 0.0157(3) 0.0386(4) 0.0162(3) 0.0005(3) -0.0008(2) -0.0014(3)
Zn2 0.0165(3) 0.0347(4) 0.0177(3) 0.0021(3) -0.0011(2) -0.0007(3)
C1 0.017(3) 0.074(5) 0.025(3) -0.009(3) -0.005(2) 0.006(3)
C2 0.026(3) 0.046(4) 0.021(3) 0.002(2) -0.007(2) 0.005(3)
C3 0.029(3) 0.028(3) 0.033(3) 0.000(2) 0.000(2) -0.003(3)
C4 0.031(3) 0.039(3) 0.024(3) 0.001(2) 0.003(2) 0.005(3)
C5 0.021(3) 0.048(3) 0.015(2) 0.004(2) 0.002(2) -0.002(3)
C6 0.019(3) 0.058(4) 0.018(3) 0.007(3) 0.003(2) 0.003(3)
N1 0.032(3) 0.034(3) 0.025(2) 0.000(2) 0.001(2) 0.002(2)
N2 0.024(2) 0.029(2) 0.026(2) 0.002(2) 0.0028(19) 0.001(2)
N3 0.022(2) 0.037(3) 0.022(2) 0.001(2) 0.0021(18) 0.003(2)
N4 0.030(3) 0.033(4) 0.067(5) 0.011(3) 0.027(3) 0.007(3)
N5 0.016(2) 0.041(3) 0.016(2) 0.0029(19) -0.0018(17) -0.001(2)
N6 0.019(2) 0.043(3) 0.015(2) 0.0017(19) -0.0004(17) 0.002(2)
N7 0.016(2) 0.042(3) 0.019(2) 0.0020(19) 0.0019(17) 0.000(2)
N8 0.015(3) 0.138(7) 0.027(3) 0.028(3) 0.002(2) 0.005(3)
O1 0.027(2) 0.095(4) 0.0176(19) -0.004(2) -0.0008(17) -0.001(2)
O2 0.035(2) 0.061(3) 0.0222(19) -0.0008(19) -0.0066(18) -0.009(2)
O3 0.030(2) 0.107(4) 0.016(2) -0.007(2) -0.0006(17) -0.010(3)
O4 0.037(2) 0.060(3) 0.025(2) -0.004(2) -0.0125(18) -0.004(2)

_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
Zn1 N2 2.018(5) . ?
Zn1 N3 2.041(5) 5_657 ?
Zn1 N7 2.059(4) 6_657 ?
Zn1 O1 2.097(4) . ?
Zn1 O2 2.163(4) . ?
Zn2 O3 1.992(4) . ?
Zn2 N5 2.000(4) . ?
Zn2 N1 2.025(5) 3_646 ?
Zn2 N6 2.058(4) 5_656 ?
C1 O1 1.247(7) . ?
C1 O3 1.254(7) . ?
C1 C2 1.536(9) . ?
C2 O2 1.247(7) . ?
C2 O4 1.257(7) . ?
C3 N2 1.321(7) . ?
C3 N1 1.351(8) . ?
C3 N4 1.381(8) . ?
C4 N3 1.322(7) . ?
C4 N1 1.361(7) . ?
C4 N4' 1.39(4) . ?
C5 N6 1.328(7) . ?
C5 N7 1.349(7) . ?
C5 N8 1.356(7) . ?
C6 N5 1.309(7) . ?
C6 N7 1.340(7) . ?
C6 H6 0.9300 . ?
N1 Zn2 2.025(5) 3_656 ?
N2 N3 1.383(6) . ?
N3 Zn1 2.041(5) 5_657 ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 N6 1.394(6) . ?
N6 Zn2 2.058(4) 5_656 ?
N7 Zn1 2.059(4) 6_557 ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N4' H4'1 0.8600 . ?
N4' H4'2 0.8600 . ?

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
N2 Zn1 N3 108.30(18) . 5_657 ?
N2 Zn1 N7 104.45(19) . 6_657 ?
N3 Zn1 N7 99.98(18) 5_657 6_657 ?
N2 Zn1 O1 99.4(2) . . ?
N3 Zn1 O1 150.2(2) 5_657 . ?
N7 Zn1 O1 83.12(17) 6_657 . ?
N2 Zn1 O2 97.22(19) . . ?
N3 Zn1 O2 88.41(17) 5_657 . ?
N7 Zn1 O2 152.79(17) 6_657 . ?
O1 Zn1 O2 77.20(16) . . ?
O3 Zn2 N5 126.8(2) . . ?
O3 Zn2 N1 122.2(2) . 3_646 ?
N5 Zn2 N1 106.2(2) . 3_646 ?
O3 Zn2 N6 87.29(18) . 5_656 ?
N5 Zn2 N6 106.13(17) . 5_656 ?
N1 Zn2 N6 99.85(19) 3_646 5_656 ?
O1 C1 O3 124.7(6) . . ?
O1 C1 C2 117.3(5) . . ?
O3 C1 C2 118.0(5) . . ?
O2 C2 O4 128.6(6) . . ?
O2 C2 C1 116.2(5) . . ?
O4 C2 C1 115.2(5) . . ?
N2 C3 N1 112.7(5) . . ?
N2 C3 N4 123.9(6) . . ?
N1 C3 N4 123.4(5) . . ?
N3 C4 N1 112.2(5) . . ?
N3 C4 N4' 118.0(17) . . ?
N1 C4 N4' 129.3(17) . . ?
N6 C5 N7 112.3(5) . . ?
N6 C5 N8 124.6(5) . . ?
N7 C5 N8 123.1(5) . . ?
N5 C6 N7 113.2(5) . . ?
N5 C6 H6 123.4 . . ?
N7 C6 H6 123.4 . . ?
C3 N1 C4 102.8(5) . . ?
C3 N1 Zn2 129.1(4) . 3_656 ?
C4 N1 Zn2 127.1(4) . 3_656 ?
C3 N2 N3 106.0(5) . . ?
C3 N2 Zn1 127.0(4) . . ?
N3 N2 Zn1 124.4(4) . . ?
C4 N3 N2 106.3(5) . . ?
C4 N3 Zn1 130.6(4) . 5_657 ?
N2 N3 Zn1 121.2(4) . 5_657 ?
C3 N4 H4A 120.0 . . ?
C3 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C6 N5 N6 105.9(4) . . ?
C6 N5 Zn2 126.1(4) . . ?
N6 N5 Zn2 125.0(3) . . ?
C5 N6 N5 105.4(4) . . ?
C5 N6 Zn2 129.4(4) . 5_656 ?
N5 N6 Zn2 124.5(3) . 5_656 ?
C6 N7 C5 103.1(4) . . ?
C6 N7 Zn1 125.5(4) . 6_557 ?
C5 N7 Zn1 131.3(4) . 6_557 ?
C5 N8 H8A 120.0 . . ?
C5 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C4 N4' H4'1 120.0 . . ?
C4 N4' H4'2 120.0 . . ?
H4'1 N4' H4'2 120.0 . . ?
C1 O1 Zn1 115.5(4) . . ?
C2 O2 Zn1 113.9(4) . . ?
C1 O3 Zn2 122.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.128