# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               CrystEngComm
#TrackingRef '- Eu-MOF CIF.cif'

_journal_coden_Cambridge         1350
_journal_page_first              ?
_journal_volume                  ?
_journal_year                    ?
_publ_contact_author_email       liyw@scut.edu.cn

_publ_contact_author_name        'Ying-Wei, Li'

_publ_section_title              
;
In situ 2,5-Pyrazinedicarboxylate and Oxalate Ligands Synthesis
Leading to a Microporous Europium-Organic Framework Capable of
Selective Sensing of Small Molecules
;
loop_
_publ_author_name
'Deyun Ma.'
'Weixia Wang.'
'Yingwei Li.'
'Jing Li.'
'Carole Daiguebonne'
;
G.Calvez
;
'Olivier Guillou'

data_Eu
_database_code_depnum_ccdc_archive 'CCDC 761012'

# Attachment 'Eu.cif

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H14 Eu N2 O12'
_chemical_formula_sum            'C7 H14 Eu N2 O12'
_chemical_formula_weight         470.16

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'
Eu Eu -0.1578 3.6682 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   6.0915(12)
_cell_length_b                   9.961(2)
_cell_length_c                   13.361(3)
_cell_angle_alpha                68.87(3)
_cell_angle_beta                 81.01(3)
_cell_angle_gamma                76.72(3)
_cell_volume                     733.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2895
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_exptl_absorpt_coefficient_mu    4.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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 APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3752
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.20
_reflns_number_total             2594
_reflns_number_gt                2136
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  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^)+(0.0790P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2594
_refine_ls_number_parameters     199
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.003

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
C1 C 0.7893(16) 0.7672(12) 0.1418(8) 0.021(2) Uani 1 1 d . . .
C2 C 0.6331(15) 0.8955(11) 0.0686(8) 0.019(2) Uani 1 1 d . . .
C3 C 0.3088(17) 0.9711(11) -0.0149(8) 0.024(2) Uani 1 1 d . . .
H3 H 0.1723 0.9548 -0.0268 0.029 Uiso 1 1 calc R . .
C4 C 0.4498(18) 0.3827(12) 0.4396(9) 0.028(2) Uani 1 1 d . . .
C5 C 0.2114(18) 0.4448(12) 0.4726(8) 0.027(2) Uani 1 1 d . . .
C6 C -0.115(2) 0.6014(12) 0.4217(9) 0.030(3) Uani 1 1 d . . .
H6 H -0.2019 0.6735 0.3692 0.036 Uiso 1 1 calc R . .
Eu1 Eu 0.33172(9) 0.61438(6) 0.19609(4) 0.0206(2) Uani 1 1 d . . .
N1 N 0.4391(14) 0.8648(9) 0.0532(7) 0.0220(19) Uani 1 1 d . . .
N2 N 0.0938(15) 0.5467(9) 0.3935(7) 0.026(2) Uani 1 1 d . . .
O1 O 0.7148(12) 0.6484(8) 0.1849(6) 0.0322(19) Uani 1 1 d . . .
O2 O 0.9795(12) 0.7844(8) 0.1523(6) 0.0299(18) Uani 1 1 d . . .
O3 O 0.5136(13) 0.4310(9) 0.3427(6) 0.0351(19) Uani 1 1 d . . .
O4 O 0.5679(14) 0.2901(10) 0.5102(6) 0.044(2) Uani 1 1 d . . .
O3W O 0.532(3) 0.130(2) 0.2566(18) 0.217(12) Uani 1 1 d . . .
H5W H 0.7009 0.1330 0.2270 0.325 Uiso 1 1 d R . .
H6W H 0.4944 0.0580 0.2431 0.325 Uiso 1 1 d R . .
O4W O 1.015(3) 0.2024(18) 0.4115(12) 0.118(5) Uani 1 1 d . . .
H8W H 0.9488 0.1242 0.4442 0.178 Uiso 1 1 d R . .
H7W H 1.0142 0.2292 0.3440 0.178 Uiso 1 1 d R . .
O5W O 1.024(3) 0.0424(14) 0.2628(15) 0.209(13) Uani 1 1 d . . .
H9W H 0.9432 -0.0053 0.3170 0.313 Uiso 1 1 d R . .
H10W H 1.0128 0.0145 0.2020 0.313 Uiso 1 1 d R . .
O6W O 0.1375(19) 0.2760(14) 0.0867(10) 0.089(4) Uani 1 1 d . . .
H12W H 0.0036 0.3176 0.0686 0.134 Uiso 1 1 d R . .
H11W H 0.1335 0.2108 0.1493 0.134 Uiso 1 1 d R . .
O6 O 0.7245(12) 0.3627(8) -0.0135(6) 0.0293(17) Uani 1 1 d . . .
O5 O 0.5849(13) 0.4307(8) 0.1293(6) 0.0314(18) Uani 1 1 d . . .
C7 C 0.5911(18) 0.4395(11) 0.0335(8) 0.025(2) Uani 1 1 d . . .
O1W O 0.3322(13) 0.7860(8) 0.2849(6) 0.0362(19) Uani 1 1 d . . .
H1W H 0.2287 0.8609 0.2698 0.054 Uiso 1 1 d R . .
H2W H 0.3886 0.7732 0.3421 0.054 Uiso 1 1 d R . .
O2W O 0.0929(13) 0.4341(8) 0.2209(6) 0.0319(18) Uani 1 1 d . . .
H3W H -0.0102 0.5011 0.2312 0.048 Uiso 1 1 d R . .
H4W H 0.0820 0.4209 0.1632 0.048 Uiso 1 1 d 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
C1 0.009(5) 0.034(6) 0.019(5) -0.010(5) -0.002(4) 0.001(4)
C2 0.012(5) 0.023(5) 0.019(5) -0.009(4) 0.000(4) 0.002(4)
C3 0.015(5) 0.029(6) 0.022(6) 0.002(5) -0.008(4) -0.005(4)
C4 0.022(5) 0.032(6) 0.026(6) -0.008(5) -0.003(5) -0.002(5)
C5 0.031(6) 0.030(6) 0.019(6) -0.004(5) -0.007(5) -0.012(5)
C6 0.038(7) 0.032(6) 0.018(6) 0.000(5) -0.006(5) -0.010(5)
Eu1 0.0191(3) 0.0245(3) 0.0161(3) -0.0020(2) -0.00308(19) -0.0066(2)
N1 0.018(4) 0.016(4) 0.029(5) -0.002(4) -0.005(4) -0.006(3)
N2 0.031(5) 0.021(5) 0.018(5) 0.004(4) -0.005(4) -0.005(4)
O1 0.022(4) 0.030(4) 0.036(5) 0.007(4) -0.005(3) -0.014(3)
O2 0.023(4) 0.034(4) 0.031(4) -0.004(3) -0.012(3) -0.008(3)
O3 0.035(5) 0.045(5) 0.016(4) -0.003(4) 0.000(3) -0.006(4)
O4 0.042(5) 0.051(5) 0.023(4) -0.001(4) -0.012(4) 0.010(4)
O3W 0.28(3) 0.116(16) 0.20(3) -0.027(16) 0.03(2) -0.010(18)
O4W 0.136(14) 0.127(13) 0.088(11) -0.034(10) -0.020(10) -0.013(11)
O5W 0.32(3) 0.082(12) 0.24(3) -0.082(14) -0.18(2) 0.078(15)
O6W 0.060(7) 0.135(12) 0.087(9) -0.066(9) -0.021(7) 0.012(7)
O6 0.028(4) 0.036(4) 0.022(4) -0.011(3) -0.006(3) 0.002(3)
O5 0.036(5) 0.037(4) 0.020(4) -0.011(3) -0.010(3) 0.002(4)
C7 0.028(6) 0.026(6) 0.021(6) -0.005(5) 0.003(5) -0.016(5)
O1W 0.047(5) 0.038(5) 0.023(4) -0.006(4) -0.010(4) -0.010(4)
O2W 0.035(4) 0.031(4) 0.035(5) -0.014(4) -0.003(4) -0.011(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
C1 O2 1.245(12) . ?
C1 O1 1.270(12) . ?
C1 C2 1.525(13) . ?
C2 N1 1.349(12) . ?
C2 C3 1.362(14) 2_675 ?
C3 N1 1.313(13) . ?
C3 C2 1.362(14) 2_675 ?
C3 H3 0.9300 . ?
C4 O3 1.240(13) . ?
C4 O4 1.240(13) . ?
C4 C5 1.507(15) . ?
C5 N2 1.338(13) . ?
C5 C6 1.394(15) 2_566 ?
C6 N2 1.319(14) . ?
C6 C5 1.394(15) 2_566 ?
C6 H6 0.9300 . ?
Eu1 O3 2.360(8) . ?
Eu1 O1 2.408(7) . ?
Eu1 O1W 2.408(8) . ?
Eu1 O2 2.413(7) 1_455 ?
Eu1 O6 2.438(7) 2_665 ?
Eu1 O5 2.444(7) . ?
Eu1 O2W 2.464(7) . ?
Eu1 N1 2.688(8) . ?
Eu1 N2 2.736(9) . ?
Eu1 C7 3.246(11) 2_665 ?
Eu1 H3W 2.4949 . ?
O2 Eu1 2.413(7) 1_655 ?
O3W H5W 1.0469 . ?
O3W H6W 0.8880 . ?
O4W H8W 0.8985 . ?
O4W H7W 0.8430 . ?
O5W H9W 0.8606 . ?
O5W H10W 0.9650 . ?
O6W H12W 0.8534 . ?
O6W H11W 0.8551 . ?
O6 C7 1.241(13) . ?
O6 Eu1 2.438(7) 2_665 ?
O5 C7 1.247(13) . ?
C7 C7 1.55(2) 2_665 ?
C7 Eu1 3.246(11) 2_665 ?
O1W H1W 0.8423 . ?
O1W H2W 0.8418 . ?
O2W H3W 0.8396 . ?
O2W H4W 0.8419 . ?

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 C1 O1 125.2(9) . . ?
O2 C1 C2 118.7(9) . . ?
O1 C1 C2 116.1(8) . . ?
N1 C2 C3 121.5(9) . 2_675 ?
N1 C2 C1 115.3(9) . . ?
C3 C2 C1 122.9(9) 2_675 . ?
N1 C3 C2 122.2(9) . 2_675 ?
N1 C3 H3 118.9 . . ?
C2 C3 H3 118.9 2_675 . ?
O3 C4 O4 125.0(10) . . ?
O3 C4 C5 116.5(10) . . ?
O4 C4 C5 118.4(10) . . ?
N2 C5 C6 121.3(10) . 2_566 ?
N2 C5 C4 115.8(9) . . ?
C6 C5 C4 122.9(10) 2_566 . ?
N2 C6 C5 122.5(10) . 2_566 ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 2_566 . ?
O3 Eu1 O1 71.5(3) . . ?
O3 Eu1 O1W 87.3(3) . . ?
O1 Eu1 O1W 71.8(3) . . ?
O3 Eu1 O2 141.6(3) . 1_455 ?
O1 Eu1 O2 132.6(2) . 1_455 ?
O1W Eu1 O2 76.9(3) . 1_455 ?
O3 Eu1 O6 135.9(3) . 2_665 ?
O1 Eu1 O6 104.3(3) . 2_665 ?
O1W Eu1 O6 134.4(2) . 2_665 ?
O2 Eu1 O6 74.1(3) 1_455 2_665 ?
O3 Eu1 O5 71.8(3) . . ?
O1 Eu1 O5 71.4(3) . . ?
O1W Eu1 O5 141.8(3) . . ?
O2 Eu1 O5 138.0(3) 1_455 . ?
O6 Eu1 O5 65.7(2) 2_665 . ?
O3 Eu1 O2W 84.1(3) . . ?
O1 Eu1 O2W 144.6(3) . . ?
O1W Eu1 O2W 133.5(3) . . ?
O2 Eu1 O2W 82.2(3) 1_455 . ?
O6 Eu1 O2W 75.7(3) 2_665 . ?
O5 Eu1 O2W 76.9(3) . . ?
O3 Eu1 N1 133.0(3) . . ?
O1 Eu1 N1 62.7(2) . . ?
O1W Eu1 N1 69.5(3) . . ?
O2 Eu1 N1 73.4(2) 1_455 . ?
O6 Eu1 N1 69.0(3) 2_665 . ?
O5 Eu1 N1 101.8(3) . . ?
O2W Eu1 N1 141.3(3) . . ?
O3 Eu1 N2 62.0(3) . . ?
O1 Eu1 N2 118.3(3) . . ?
O1W Eu1 N2 67.9(3) . . ?
O2 Eu1 N2 79.6(3) 1_455 . ?
O6 Eu1 N2 137.2(3) 2_665 . ?
O5 Eu1 N2 123.3(3) . . ?
O2W Eu1 N2 67.7(3) . . ?
N1 Eu1 N2 133.5(3) . . ?
O3 Eu1 C7 117.9(3) . 2_665 ?
O1 Eu1 C7 92.6(3) . 2_665 ?
O1W Eu1 C7 145.1(2) . 2_665 ?
O2 Eu1 C7 93.3(3) 1_455 2_665 ?
O6 Eu1 C7 19.3(3) 2_665 2_665 ?
O5 Eu1 C7 46.6(2) . 2_665 ?
O2W Eu1 C7 76.3(2) . 2_665 ?
N1 Eu1 C7 75.6(3) . 2_665 ?
N2 Eu1 C7 144.0(3) . 2_665 ?
O3 Eu1 H3W 93.9 . . ?
O1 Eu1 H3W 162.9 . . ?
O1W Eu1 H3W 117.5 . . ?
O2 Eu1 H3W 64.6 1_455 . ?
O6 Eu1 H3W 79.7 2_665 . ?
O5 Eu1 H3W 96.0 . . ?
O2W Eu1 H3W 19.5 . . ?
N1 Eu1 H3W 132.9 . . ?
N2 Eu1 H3W 58.5 . . ?
C7 Eu1 H3W 86.4 2_665 . ?
C3 N1 C2 116.3(8) . . ?
C3 N1 Eu1 127.8(6) . . ?
C2 N1 Eu1 114.6(6) . . ?
C6 N2 C5 116.2(9) . . ?
C6 N2 Eu1 129.7(7) . . ?
C5 N2 Eu1 114.1(7) . . ?
C1 O1 Eu1 127.5(6) . . ?
C1 O2 Eu1 132.1(7) . 1_655 ?
C4 O3 Eu1 131.5(7) . . ?
H5W O3W H6W 106.7 . . ?
H8W O4W H7W 110.9 . . ?
H9W O5W H10W 108.4 . . ?
H12W O6W H11W 110.6 . . ?
C7 O6 Eu1 120.3(7) . 2_665 ?
C7 O5 Eu1 120.7(7) . . ?
O6 C7 O5 127.6(10) . . ?
O6 C7 C7 117.0(12) . 2_665 ?
O5 C7 C7 115.4(12) . 2_665 ?
O6 C7 Eu1 40.4(5) . 2_665 ?
O5 C7 Eu1 166.9(8) . 2_665 ?
C7 C7 Eu1 76.8(8) 2_665 2_665 ?
Eu1 O1W H1W 115.2 . . ?
Eu1 O1W H2W 130.0 . . ?
H1W O1W H2W 111.6 . . ?
Eu1 O2W H3W 82.3 . . ?
Eu1 O2W H4W 112.8 . . ?
H3W O2W H4W 111.7 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.066
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.234