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

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Klaus Muller-Buschbaum'
_publ_contact_author_email       KMBCH@CUP.UNI-MUENCHEN.DE

_publ_section_title              
;
The Interaction of Rare Earth Chlorides with
4,4'-Bipyridine for the Reversible Formation of Template Based
Luminescent Ln-N-MOFs
;
loop_
_publ_author_name
'Klaus Muller-Buschbaum'
'Claus Feldmann'
'Christoph J. Holler'
'Marit Mai'

# Attachment 'SmCl344bipy.CIF'

data_3
_database_code_depnum_ccdc_archive 'CCDC 735264'

_chemical_name_systematic        
;
2D-[Hexakis-chloro-tris-(4,4-bipyridino)-di-samarium(III)]-di-4,4-bipridine
;
_chemical_name_common            
;2D-(Hexakis-chloro-tris-(4,4-bipyridino)-di-samarium(iii))-di-
4,4-bipridine
;
_chemical_melting_point          ?
_chemical_formula_moiety         2-infinite[Sm2Cl6(C10H8N2)3](C10H8N2)2
_chemical_formula_sum            'C25 H20 Cl3 N5 Sm'
_chemical_formula_weight         647.16

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'
N N 0.0061 0.0033 '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'
Sm Sm -0.1638 3.4418 '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

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

_cell_length_a                   10.963(2)
_cell_length_b                   10.985(2)
_cell_length_c                   11.960(2)
_cell_angle_alpha                101.78(3)
_cell_angle_beta                 103.71(3)
_cell_angle_gamma                100.21(3)
_cell_volume                     1330.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      53.96

_exptl_crystal_description       'square pillar'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_T_max  0.7561
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'STOE IPDS 1'
_diffrn_measurement_method       '1 deg phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20585
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.98
_reflns_number_total             5700
_reflns_number_gt                5504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE SOFTWARE'
_computing_cell_refinement       'STOE SOFTWARE'
_computing_data_reduction        'STOE SOFTWARE'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    POVRAY
_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^)+(0.0387P)^2^+1.4052P] 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         5700
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1429
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_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
Sm1 Sm 0.63329(3) 0.87022(3) 0.99536(3) 0.02072(12) Uani 1 1 d . . .
Cl4 Cl 0.48610(18) 0.69177(19) 1.05570(19) 0.0375(4) Uani 1 1 d . . .
N3 N 0.7948(6) 0.9216(6) 1.2043(5) 0.0291(13) Uani 1 1 d . . .
N1 N 0.5776(6) 0.7132(6) 0.7883(5) 0.0304(14) Uani 1 1 d . . .
Cl1 Cl 0.58846(18) 1.0816(2) 1.13804(15) 0.0369(5) Uani 1 1 d . . .
Cl2 Cl 0.80578(18) 1.01332(19) 0.92455(19) 0.0370(4) Uani 1 1 d . . .
N2 N 0.7884(6) 0.7132(6) 0.9958(6) 0.0297(13) Uani 1 1 d . . .
C13 C 0.9570(6) 0.9833(7) 1.4382(6) 0.044(2) Uani 1 1 d . . .
C3 C 0.5161(7) 0.5437(7) 0.5612(6) 0.046(2) Uani 1 1 d . . .
C6 C 0.9121(8) 0.7482(8) 0.9926(9) 0.044(2) Uani 1 1 d . . .
H6 H 0.9429 0.8332 0.9885 0.053 Uiso 1 1 calc R . .
C10 C 0.7501(8) 0.5919(8) 0.9981(9) 0.040(2) Uani 1 1 d . . .
H10 H 0.6635 0.5625 0.9989 0.048 Uiso 1 1 calc R . .
C7 C 0.9956(8) 0.6693(8) 0.9948(10) 0.046(2) Uani 1 1 d . . .
H7 H 1.0816 0.7007 0.9934 0.055 Uiso 1 1 calc R . .
C5 C 0.4635(10) 0.6299(10) 0.7387(8) 0.050(2) Uani 1 1 d . . .
H5 H 0.4016 0.6294 0.7825 0.060 Uiso 1 1 calc R . .
C15 C 0.7531(9) 0.8946(10) 1.2900(8) 0.050(2) Uani 1 1 d . . .
H15 H 0.6650 0.8513 1.2720 0.060 Uiso 1 1 calc R . .
C1 C 0.6566(10) 0.7159(9) 0.7194(8) 0.052(3) Uani 1 1 d . . .
H1 H 0.7353 0.7799 0.7482 0.063 Uiso 1 1 calc R . .
C14 C 0.8285(9) 0.9246(11) 1.4076(8) 0.052(3) Uani 1 1 d . . .
H14 H 0.7906 0.9043 1.4672 0.062 Uiso 1 1 calc R . .
C4 C 0.4290(10) 0.5440(10) 0.6277(8) 0.053(3) Uani 1 1 d . . .
H4 H 0.3464 0.4861 0.5977 0.063 Uiso 1 1 calc R . .
C8 C 0.9558(7) 0.5447(7) 0.9991(6) 0.042(2) Uani 1 1 d . . .
C9 C 0.8286(8) 0.5056(8) 0.9995(9) 0.042(2) Uani 1 1 d . . .
H9 H 0.7953 0.4201 1.0006 0.050 Uiso 1 1 calc R . .
N4 N 1.1175(10) 1.3721(10) 1.5215(11) 0.076(3) Uani 1 1 d . . .
C21 C 0.7284(10) 1.2516(10) 1.5495(8) 0.049(2) Uani 1 1 d . . .
C12 C 1.0036(10) 1.0071(11) 1.3444(9) 0.057(3) Uani 1 1 d . . .
H12 H 1.0925 1.0459 1.3595 0.068 Uiso 1 1 calc R . .
C22 C 0.6337(10) 1.1653(10) 1.4549(9) 0.054(3) Uani 1 1 d . . .
H22 H 0.6533 1.1268 1.3847 0.065 Uiso 1 1 calc R . .
C2 C 0.6327(10) 0.6331(9) 0.6102(8) 0.052(2) Uani 1 1 d . . .
H2 H 0.6961 0.6372 0.5682 0.062 Uiso 1 1 calc R . .
C18 C 0.8579(11) 1.2954(10) 1.5426(9) 0.055(3) Uani 1 1 d . . .
C11 C 0.9232(9) 0.9756(11) 1.2301(8) 0.055(3) Uani 1 1 d . . .
H11 H 0.9582 0.9919 1.1677 0.066 Uiso 1 1 calc R . .
C23 C 0.5063(12) 1.1358(12) 1.4660(11) 0.066(3) Uani 1 1 d . . .
H23 H 0.4418 1.0777 1.3998 0.079 Uiso 1 1 calc R . .
N5 N 0.4688(12) 1.1832(12) 1.5628(11) 0.083(3) Uani 1 1 d . . .
C17 C 0.8832(11) 1.2998(11) 1.4343(10) 0.060(3) Uani 1 1 d . . .
H17 H 0.8140 1.2782 1.3632 0.072 Uiso 1 1 calc R . .
C19 C 0.9654(12) 1.3270(11) 1.6441(11) 0.063(3) Uani 1 1 d . . .
H19 H 0.9547 1.3234 1.7200 0.076 Uiso 1 1 calc R . .
C25 C 0.6908(13) 1.3051(13) 1.6524(10) 0.067(3) Uani 1 1 d . . .
H25 H 0.7526 1.3659 1.7187 0.080 Uiso 1 1 calc R . .
C16 C 1.0108(13) 1.3362(12) 1.4313(13) 0.070(3) Uani 1 1 d . . .
H16 H 1.0225 1.3351 1.3549 0.084 Uiso 1 1 calc R . .
C20 C 1.0899(12) 1.3642(13) 1.6294(13) 0.074(3) Uani 1 1 d . . .
H20 H 1.1614 1.3858 1.6987 0.089 Uiso 1 1 calc R . .
C24 C 0.5631(14) 1.2676(15) 1.6545(12) 0.079(4) Uani 1 1 d . . .
H24 H 0.5410 1.3031 1.7242 0.095 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
Sm1 0.01666(18) 0.02271(19) 0.01798(18) -0.00010(13) 0.00213(12) 0.00241(13)
Cl4 0.0300(9) 0.0350(10) 0.0450(11) 0.0080(8) 0.0150(8) -0.0016(8)
N3 0.026(3) 0.031(3) 0.026(3) 0.002(2) 0.005(2) 0.006(3)
N1 0.025(3) 0.033(3) 0.028(3) -0.002(3) 0.007(2) 0.005(3)
Cl1 0.0349(9) 0.0440(11) 0.0202(8) -0.0084(7) -0.0064(7) 0.0190(8)
Cl2 0.0292(9) 0.0308(9) 0.0499(11) 0.0083(8) 0.0157(8) 0.0010(7)
N2 0.019(3) 0.027(3) 0.040(4) 0.002(3) 0.004(2) 0.008(2)
C13 0.024(4) 0.030(4) 0.079(7) 0.023(4) 0.008(4) 0.005(3)
C3 0.022(4) 0.037(5) 0.081(7) 0.027(5) 0.011(4) 0.008(3)
C6 0.024(4) 0.030(4) 0.079(7) 0.023(4) 0.008(4) 0.005(3)
C10 0.031(4) 0.025(4) 0.070(6) 0.010(4) 0.023(4) 0.008(3)
C7 0.022(4) 0.037(5) 0.081(7) 0.027(5) 0.011(4) 0.008(3)
C5 0.047(5) 0.058(6) 0.040(5) -0.003(4) 0.017(4) 0.006(5)
C15 0.030(4) 0.071(7) 0.038(5) 0.018(4) 0.000(4) -0.008(4)
C1 0.062(6) 0.041(5) 0.038(5) -0.006(4) 0.016(4) -0.010(5)
C14 0.036(5) 0.082(7) 0.031(4) 0.029(5) -0.002(4) -0.004(5)
C4 0.049(5) 0.053(6) 0.042(5) -0.011(4) 0.021(4) -0.006(5)
C8 0.034(4) 0.025(4) 0.070(6) 0.009(4) 0.023(4) 0.007(3)
C9 0.034(4) 0.025(4) 0.070(6) 0.009(4) 0.023(4) 0.007(3)
N4 0.052(6) 0.070(7) 0.094(8) 0.000(6) 0.012(6) 0.022(5)
C21 0.052(5) 0.056(6) 0.036(5) 0.015(4) 0.013(4) 0.002(5)
C12 0.043(5) 0.079(7) 0.032(5) 0.013(5) 0.006(4) -0.003(5)
C22 0.058(6) 0.062(6) 0.037(5) 0.019(4) 0.012(4) -0.008(5)
C2 0.060(6) 0.047(5) 0.042(5) -0.002(4) 0.027(5) -0.004(5)
C18 0.070(7) 0.045(5) 0.044(5) 0.006(4) 0.017(5) 0.002(5)
C11 0.043(5) 0.079(7) 0.032(5) 0.013(5) 0.006(4) -0.003(5)
C23 0.058(7) 0.072(8) 0.070(8) 0.029(6) 0.017(6) 0.012(6)
N5 0.078(7) 0.102(9) 0.086(8) 0.046(7) 0.044(7) 0.014(7)
C17 0.061(7) 0.064(7) 0.058(6) 0.015(5) 0.027(5) 0.011(5)
C19 0.064(7) 0.062(7) 0.057(6) 0.011(5) 0.011(5) 0.013(6)
C25 0.075(8) 0.084(8) 0.048(6) 0.015(6) 0.028(6) 0.022(7)
C16 0.076(8) 0.065(7) 0.083(9) 0.024(6) 0.042(7) 0.023(6)
C20 0.056(7) 0.072(8) 0.086(9) 0.008(7) 0.016(6) 0.012(6)
C24 0.081(9) 0.109(11) 0.067(8) 0.027(8) 0.049(7) 0.027(8)

_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
Sm1 N1 2.578(6) . ?
Sm1 N3 2.583(6) . ?
Sm1 N2 2.628(6) . ?
Sm1 Cl4 2.641(2) . ?
Sm1 Cl2 2.648(2) . ?
Sm1 Cl1 2.774(2) 2_677 ?
Sm1 Cl1 2.780(2) . ?
N3 C15 1.283(11) . ?
N3 C11 1.362(11) . ?
N1 C1 1.329(11) . ?
N1 C5 1.332(11) . ?
Cl1 Sm1 2.774(2) 2_677 ?
N2 C10 1.333(10) . ?
N2 C6 1.355(10) . ?
C13 C14 1.368(11) . ?
C13 C12 1.390(12) . ?
C13 C13 1.486(13) 2_778 ?
C3 C4 1.380(11) . ?
C3 C2 1.381(12) . ?
C3 C3 1.501(13) 2_666 ?
C6 C7 1.367(12) . ?
C10 C9 1.389(11) . ?
C7 C8 1.377(11) . ?
C5 C4 1.386(12) . ?
C15 C14 1.390(12) . ?
C1 C2 1.368(12) . ?
C8 C9 1.385(10) . ?
C8 C8 1.497(14) 2_767 ?
N4 C16 1.324(16) . ?
N4 C20 1.409(18) . ?
C21 C22 1.384(14) . ?
C21 C25 1.435(14) . ?
C21 C18 1.443(15) . ?
C12 C11 1.375(13) . ?
C22 C23 1.421(15) . ?
C18 C17 1.395(14) . ?
C18 C19 1.410(15) . ?
C23 N5 1.355(16) . ?
N5 C24 1.356(18) . ?
C17 C16 1.397(16) . ?
C19 C20 1.416(17) . ?
C25 C24 1.395(17) . ?

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 Sm1 N3 139.7(2) . . ?
N1 Sm1 N2 69.4(2) . . ?
N3 Sm1 N2 70.3(2) . . ?
N1 Sm1 Cl4 87.54(16) . . ?
N3 Sm1 Cl4 88.43(15) . . ?
N2 Sm1 Cl4 84.17(15) . . ?
N1 Sm1 Cl2 86.10(15) . . ?
N3 Sm1 Cl2 90.27(15) . . ?
N2 Sm1 Cl2 84.69(15) . . ?
Cl4 Sm1 Cl2 168.56(6) . . ?
N1 Sm1 Cl1 74.71(15) . 2_677 ?
N3 Sm1 Cl1 145.30(14) . 2_677 ?
N2 Sm1 Cl1 143.68(14) . 2_677 ?
Cl4 Sm1 Cl1 88.98(7) . 2_677 ?
Cl2 Sm1 Cl1 98.48(7) . 2_677 ?
N1 Sm1 Cl1 148.26(15) . . ?
N3 Sm1 Cl1 71.98(15) . . ?
N2 Sm1 Cl1 142.16(14) . . ?
Cl4 Sm1 Cl1 97.48(7) . . ?
Cl2 Sm1 Cl1 92.92(7) . . ?
Cl1 Sm1 Cl1 74.07(6) 2_677 . ?
C15 N3 C11 117.0(7) . . ?
C15 N3 Sm1 118.9(5) . . ?
C11 N3 Sm1 124.1(5) . . ?
C1 N1 C5 115.0(7) . . ?
C1 N1 Sm1 122.5(5) . . ?
C5 N1 Sm1 122.3(5) . . ?
Sm1 Cl1 Sm1 105.93(6) 2_677 . ?
C10 N2 C6 114.9(7) . . ?
C10 N2 Sm1 122.0(5) . . ?
C6 N2 Sm1 123.1(5) . . ?
C14 C13 C12 115.3(7) . . ?
C14 C13 C13 123.1(8) . 2_778 ?
C12 C13 C13 121.6(8) . 2_778 ?
C4 C3 C2 116.6(7) . . ?
C4 C3 C3 122.1(8) . 2_666 ?
C2 C3 C3 121.2(8) . 2_666 ?
N2 C6 C7 124.4(8) . . ?
N2 C10 C9 124.2(7) . . ?
C6 C7 C8 120.3(8) . . ?
N1 C5 C4 124.4(9) . . ?
N3 C15 C14 124.3(8) . . ?
N1 C1 C2 124.7(9) . . ?
C13 C14 C15 120.4(8) . . ?
C3 C4 C5 119.2(9) . . ?
C7 C8 C9 116.4(7) . . ?
C7 C8 C8 121.9(8) . 2_767 ?
C9 C8 C8 121.7(8) . 2_767 ?
C8 C9 C10 119.8(7) . . ?
C16 N4 C20 111.4(11) . . ?
C22 C21 C25 117.5(10) . . ?
C22 C21 C18 121.8(9) . . ?
C25 C21 C18 120.5(10) . . ?
C11 C12 C13 121.2(9) . . ?
C21 C22 C23 118.0(10) . . ?
C1 C2 C3 119.8(9) . . ?
C17 C18 C19 117.0(11) . . ?
C17 C18 C21 121.7(10) . . ?
C19 C18 C21 121.2(10) . . ?
N3 C11 C12 121.6(9) . . ?
N5 C23 C22 125.7(12) . . ?
C23 N5 C24 115.4(11) . . ?
C18 C17 C16 119.5(12) . . ?
C18 C19 C20 118.0(12) . . ?
C24 C25 C21 119.7(12) . . ?
N4 C16 C17 128.1(12) . . ?
N4 C20 C19 126.0(12) . . ?
N5 C24 C25 123.8(11) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.98
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         3.031
_refine_diff_density_min         -2.786
_refine_diff_density_rms         0.192


# Attachment 'PrCl344bipy.CIF'

data_2
_database_code_depnum_ccdc_archive 'CCDC 735265'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2D-[Hexakis-chloro-tris-(4,4-bipyridino)-di-praseodymium(III)]-di-4,4-bipridine
;
_chemical_name_common            
;2D-(Hexakis-chloro-tris-(4,4-bipyridino)-di-
praseodymium(iii))-di-4,4-bipridine
;
_chemical_melting_point          ?
_chemical_formula_moiety         2-infinite[Pr2Cl6(C10H8N2)3](C10H8N2)2
_chemical_formula_sum            'C25 H20 Cl3 N5 Pr'
_chemical_formula_weight         637.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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

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

_cell_length_a                   10.939(2)
_cell_length_b                   10.992(2)
_cell_length_c                   11.833(2)
_cell_angle_alpha                103.24(3)
_cell_angle_beta                 100.13(3)
_cell_angle_gamma                101.10(3)
_cell_volume                     1322.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      5.5
_cell_measurement_theta_max      55.0

_exptl_crystal_description       'square pillar'
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             630
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6167
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'STOE IPDS 1'
_diffrn_measurement_method       '1.5 deg phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10976
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         25.5
_reflns_number_total             4939
_reflns_number_gt                3769
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE SOFTWARE'
_computing_cell_refinement       'STOE SOFTWARE'
_computing_data_reduction        'STOE SOFTWARE'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    POVRAY
_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^)+(0.0861P)^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         5631
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_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
Pr1 Pr 0.37038(5) 0.13433(5) 0.49274(5) 0.02192(16) Uani 1 1 d . . .
Cl2 Cl 0.5126(2) 0.3046(2) 0.4093(3) 0.0354(6) Uani 1 1 d . . .
Cl3 Cl 0.1869(2) -0.0102(2) 0.5593(3) 0.0369(6) Uani 1 1 d . . .
Cl4 Cl 0.4139(3) -0.0949(2) 0.3639(2) 0.0383(6) Uani 1 1 d . . .
N6 N 0.4212(8) 0.2980(7) 0.7038(7) 0.0268(16) Uani 1 1 d . . .
N7 N 0.2110(8) 0.0770(7) 0.2847(8) 0.0288(17) Uani 1 1 d . . .
N9 N 0.2130(8) 0.2923(8) 0.4931(9) 0.0316(19) Uani 1 1 d . . .
C2 C 0.0453(8) 0.4568(9) 0.4995(9) 0.0255(19) Uani 1 1 d . . .
C3 C 0.0056(10) 0.3299(10) 0.4986(12) 0.038(3) Uani 1 1 d . . .
H3 H -0.0807 0.2954 0.4997 0.046 Uiso 1 1 calc R . .
C4 C 0.0924(10) 0.2522(10) 0.4962(12) 0.038(3) Uani 1 1 d . . .
H4 H 0.0629 0.1653 0.4969 0.046 Uiso 1 1 calc R . .
C5 C 0.2489(9) 0.4123(9) 0.4901(11) 0.036(3) Uani 1 1 d . . .
H5 H 0.3347 0.4432 0.4857 0.043 Uiso 1 1 calc R . .
C6 C 0.1700(9) 0.4963(10) 0.4929(12) 0.040(3) Uani 1 1 d . . .
H6 H 0.2023 0.5820 0.4902 0.047 Uiso 1 1 calc R . .
C7 C 0.3988(11) 0.2526(9) 0.7952(10) 0.034(2) Uani 1 1 d . . .
H7 H 0.3605 0.1634 0.7795 0.041 Uiso 1 1 calc R . .
C8 C 0.4847(9) 0.4567(9) 0.9383(9) 0.028(2) Uani 1 1 d . . .
C9 C 0.4281(11) 0.3275(10) 0.9109(10) 0.038(2) Uani 1 1 d . . .
H9 H 0.4092 0.2898 0.9724 0.045 Uiso 1 1 calc R . .
C10 C 0.0429(9) 0.0164(9) 0.0599(9) 0.027(2) Uani 1 1 d . . .
C11 C 0.1313(10) 0.1342(11) 0.1069(11) 0.037(2) Uani 1 1 d . . .
H11 H 0.1366 0.1965 0.0629 0.044 Uiso 1 1 calc R . .
C12 C 0.4742(11) 0.4225(11) 0.7289(10) 0.039(2) Uani 1 1 d . . .
H12 H 0.4928 0.4568 0.6654 0.047 Uiso 1 1 calc R . .
C13 C 0.2484(11) -0.2299(12) -0.0504(11) 0.040(3) Uani 1 1 d . . .
C14 C 0.3316(11) -0.1336(11) 0.0453(12) 0.044(3) Uani 1 1 d . . .
H14 H 0.3662 -0.1530 0.1166 0.053 Uiso 1 1 calc R . .
C15 C 0.5038(13) 0.5049(11) 0.8411(11) 0.045(3) Uani 1 1 d . . .
H15 H 0.5372 0.5945 0.8532 0.054 Uiso 1 1 calc R . .
C16 C 0.0444(11) -0.0699(11) 0.1283(11) 0.042(3) Uani 1 1 d . . .
H16 H -0.0133 -0.1526 0.0998 0.050 Uiso 1 1 calc R . .
C17 C 0.1294(11) -0.0364(11) 0.2377(11) 0.041(3) Uani 1 1 d . . .
H17 H 0.1290 -0.0986 0.2818 0.049 Uiso 1 1 calc R . .
C18 C 0.2124(10) 0.1605(11) 0.2187(10) 0.039(2) Uani 1 1 d . . .
H18 H 0.2719 0.2421 0.2496 0.046 Uiso 1 1 calc R . .
N19 N 0.1295(10) -0.6167(11) -0.0307(13) 0.058(3) Uani 1 1 d . . .
N2 N 0.3192(13) 0.0300(12) -0.0601(12) 0.060(3) Uani 1 1 d . . .
C1 C 0.2059(11) -0.3601(12) -0.0436(11) 0.043(3) Uani 1 1 d . . .
C20 C 0.1982(12) -0.3884(13) 0.0633(12) 0.046(3) Uani 1 1 d . . .
H20 H 0.2190 -0.3205 0.1349 0.056 Uiso 1 1 calc R . .
C21 C 0.3631(13) -0.0088(13) 0.0345(13) 0.052(3) Uani 1 1 d . . .
H21 H 0.4210 0.0545 0.1005 0.062 Uiso 1 1 calc R . .
C22 C 0.1748(12) -0.4660(13) -0.1453(14) 0.052(3) Uani 1 1 d . . .
H22 H 0.1781 -0.4525 -0.2213 0.063 Uiso 1 1 calc R . .
C23 C 0.1397(14) -0.5891(14) -0.1345(14) 0.057(3) Uani 1 1 d . . .
H23 H 0.1214 -0.6588 -0.2043 0.068 Uiso 1 1 calc R . .
C24 C 0.1605(13) -0.5141(16) 0.0667(15) 0.060(4) Uani 1 1 d . . .
H24 H 0.1560 -0.5298 0.1417 0.072 Uiso 1 1 calc R . .
C25 C 0.1980(14) -0.1893(16) -0.1495(14) 0.059(4) Uani 1 1 d . . .
H25 H 0.1365 -0.2491 -0.2153 0.071 Uiso 1 1 calc R . .
C26 C 0.2376(16) -0.0635(17) -0.1511(15) 0.065(4) Uani 1 1 d . . .
H26 H 0.2051 -0.0409 -0.2213 0.078 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
Pr1 0.0215(2) 0.0198(2) 0.0215(3) 0.00343(18) -0.00027(18) 0.00531(16)
Cl2 0.0285(11) 0.0317(11) 0.0433(17) 0.0118(12) 0.0051(11) 0.0019(9)
Cl3 0.0345(12) 0.0310(11) 0.0438(17) 0.0149(12) 0.0049(11) 0.0023(10)
Cl4 0.0433(13) 0.0349(12) 0.0270(15) -0.0063(11) -0.0109(11) 0.0220(11)
N6 0.037(4) 0.021(3) 0.019(5) 0.003(3) 0.001(3) 0.007(3)
N7 0.032(4) 0.024(4) 0.023(5) 0.000(3) -0.005(3) 0.007(3)
N9 0.024(4) 0.025(4) 0.039(6) 0.007(4) -0.001(4) 0.001(3)
C2 0.022(4) 0.027(4) 0.021(6) -0.002(4) 0.008(4) -0.003(4)
C3 0.023(4) 0.031(5) 0.061(8) 0.014(5) 0.010(5) 0.006(4)
C4 0.029(5) 0.028(5) 0.055(8) 0.005(5) 0.010(5) 0.007(4)
C5 0.023(4) 0.024(4) 0.058(8) 0.009(5) 0.007(5) 0.001(4)
C6 0.025(5) 0.027(5) 0.069(9) 0.014(5) 0.018(5) 0.003(4)
C7 0.049(6) 0.023(4) 0.022(6) 0.001(4) 0.004(5) 0.001(4)
C8 0.030(5) 0.024(4) 0.026(6) 0.003(4) 0.004(4) 0.002(4)
C9 0.055(6) 0.024(5) 0.028(7) 0.005(5) 0.011(5) -0.003(5)
C10 0.029(4) 0.026(4) 0.021(5) 0.009(4) -0.005(4) 0.003(4)
C11 0.035(5) 0.037(5) 0.035(7) 0.015(5) -0.003(5) 0.004(4)
C12 0.050(6) 0.037(5) 0.027(7) 0.009(5) 0.003(5) 0.005(5)
C13 0.043(6) 0.048(7) 0.037(7) 0.021(6) 0.011(5) 0.014(5)
C14 0.044(6) 0.045(6) 0.055(8) 0.025(6) 0.019(6) 0.016(5)
C15 0.060(7) 0.031(5) 0.035(8) 0.005(5) 0.007(6) -0.001(5)
C16 0.047(6) 0.034(5) 0.034(7) 0.011(5) -0.012(5) 0.004(5)
C17 0.046(6) 0.040(6) 0.029(7) 0.011(5) -0.011(5) 0.005(5)
C18 0.036(5) 0.038(5) 0.028(7) 0.009(5) -0.015(5) -0.002(4)
N19 0.047(6) 0.044(6) 0.085(10) 0.023(7) 0.006(6) 0.012(5)
N2 0.069(7) 0.063(7) 0.062(9) 0.034(7) 0.027(7) 0.022(6)
C1 0.038(6) 0.051(7) 0.033(7) 0.007(6) 0.005(5) 0.004(5)
C20 0.052(7) 0.051(7) 0.041(8) 0.022(6) 0.012(6) 0.011(6)
C21 0.054(7) 0.055(7) 0.054(9) 0.018(7) 0.026(7) 0.014(6)
C22 0.050(7) 0.052(7) 0.050(9) 0.011(7) 0.011(6) 0.008(6)
C23 0.063(8) 0.052(7) 0.052(10) 0.008(7) 0.011(7) 0.014(6)
C24 0.047(7) 0.078(10) 0.069(11) 0.045(9) 0.016(7) 0.014(7)
C25 0.065(8) 0.073(9) 0.048(9) 0.038(8) 0.015(7) 0.008(7)
C26 0.081(10) 0.081(10) 0.058(10) 0.049(10) 0.033(9) 0.026(9)

_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
Pr1 N6 2.618(8) . ?
Pr1 N7 2.618(8) . ?
Pr1 Cl3 2.660(3) . ?
Pr1 N9 2.670(8) . ?
Pr1 Cl2 2.676(3) . ?
Pr1 Cl4 2.804(3) . ?
Pr1 Cl4 2.821(3) 2_656 ?
Cl4 Pr1 2.821(3) 2_656 ?
N6 C12 1.320(13) . ?
N6 C7 1.332(13) . ?
N7 C17 1.319(14) . ?
N7 C18 1.335(13) . ?
N9 C5 1.312(12) . ?
N9 C4 1.318(13) . ?
C2 C3 1.375(14) . ?
C2 C6 1.372(13) . ?
C2 C2 1.499(19) 2_566 ?
C3 C4 1.394(14) . ?
C5 C6 1.379(15) . ?
C7 C9 1.372(16) . ?
C8 C9 1.372(13) . ?
C8 C15 1.403(15) . ?
C8 C8 1.49(2) 2_667 ?
C10 C11 1.385(14) . ?
C10 C16 1.381(14) . ?
C10 C10 1.479(19) 2 ?
C11 C18 1.391(15) . ?
C12 C15 1.369(17) . ?
C13 C14 1.396(19) . ?
C13 C25 1.409(17) . ?
C13 C1 1.442(17) . ?
C14 C21 1.389(17) . ?
C16 C17 1.380(16) . ?
N19 C23 1.348(19) . ?
N19 C24 1.36(2) . ?
N2 C21 1.333(18) . ?
N2 C26 1.35(2) . ?
C1 C20 1.383(17) . ?
C1 C22 1.407(19) . ?
C20 C24 1.376(19) . ?
C22 C23 1.375(19) . ?
C25 C26 1.37(2) . ?

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
N6 Pr1 N7 139.3(2) . . ?
N6 Pr1 Cl3 87.96(19) . . ?
N7 Pr1 Cl3 86.9(2) . . ?
N6 Pr1 N9 70.3(3) . . ?
N7 Pr1 N9 69.0(3) . . ?
Cl3 Pr1 N9 83.75(18) . . ?
N6 Pr1 Cl2 91.83(18) . . ?
N7 Pr1 Cl2 84.77(19) . . ?
Cl3 Pr1 Cl2 166.96(7) . . ?
N9 Pr1 Cl2 83.90(19) . . ?
N6 Pr1 Cl4 144.35(17) . . ?
N7 Pr1 Cl4 75.64(18) . . ?
Cl3 Pr1 Cl4 87.59(9) . . ?
N9 Pr1 Cl4 143.9(2) . . ?
Cl2 Pr1 Cl4 100.01(9) . . ?
N6 Pr1 Cl4 71.48(18) . 2_656 ?
N7 Pr1 Cl4 149.09(18) . 2_656 ?
Cl3 Pr1 Cl4 99.12(9) . 2_656 ?
N9 Pr1 Cl4 141.6(2) . 2_656 ?
Cl2 Pr1 Cl4 93.16(9) . 2_656 ?
Cl4 Pr1 Cl4 74.37(9) . 2_656 ?
Pr1 Cl4 Pr1 105.63(9) . 2_656 ?
C12 N6 C7 116.6(9) . . ?
C12 N6 Pr1 125.1(7) . . ?
C7 N6 Pr1 118.2(6) . . ?
C17 N7 C18 116.6(9) . . ?
C17 N7 Pr1 122.3(7) . . ?
C18 N7 Pr1 121.0(6) . . ?
C5 N9 C4 116.0(9) . . ?
C5 N9 Pr1 123.3(6) . . ?
C4 N9 Pr1 120.8(6) . . ?
C3 C2 C6 115.9(9) . . ?
C3 C2 C2 121.5(10) . 2_566 ?
C6 C2 C2 122.6(10) . 2_566 ?
C4 C3 C2 119.7(9) . . ?
N9 C4 C3 123.8(10) . . ?
N9 C5 C6 124.3(9) . . ?
C5 C6 C2 120.3(9) . . ?
N6 C7 C9 123.6(9) . . ?
C9 C8 C15 115.7(10) . . ?
C9 C8 C8 122.7(11) . 2_667 ?
C15 C8 C8 121.4(11) . 2_667 ?
C7 C9 C8 120.4(10) . . ?
C11 C10 C16 116.3(9) . . ?
C11 C10 C10 121.2(10) . 2 ?
C16 C10 C10 122.4(11) . 2 ?
C10 C11 C18 119.6(9) . . ?
N6 C12 C15 123.8(10) . . ?
C14 C13 C25 115.8(12) . . ?
C14 C13 C1 122.2(11) . . ?
C25 C13 C1 121.7(13) . . ?
C13 C14 C21 118.9(12) . . ?
C12 C15 C8 119.8(10) . . ?
C10 C16 C17 120.2(10) . . ?
N7 C17 C16 123.8(10) . . ?
N7 C18 C11 123.3(10) . . ?
C23 N19 C24 115.6(11) . . ?
C21 N2 C26 114.7(12) . . ?
C20 C1 C22 116.3(12) . . ?
C20 C1 C13 122.1(12) . . ?
C22 C1 C13 121.6(11) . . ?
C24 C20 C1 120.4(14) . . ?
N2 C21 C14 125.8(15) . . ?
C23 C22 C1 119.9(13) . . ?
N19 C23 C22 123.9(14) . . ?
N19 C24 C20 123.8(13) . . ?
C26 C25 C13 120.2(15) . . ?
N2 C26 C25 124.5(13) . . ?

_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_theta_full        25.5
_diffrn_measured_fraction_theta_full 0.98
_refine_diff_density_max         3.425
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.211

# Attachment 'EuCl344bipy.CIF'

data_1
_database_code_depnum_ccdc_archive 'CCDC 735266'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2D-[Hexakis-chloro-tris-(4,4-bipyridino)-di-europium(III)]-di-4,4-bipridine
;
_chemical_name_common            
;2D-(Hexakis-chloro-tris-(4,4-bipyridino)-di-europium(iii))-di-
4,4-bipridine
;
_chemical_melting_point          ?
_chemical_formula_moiety         2-infinite[Eu2Cl6(C10H8N2)3](C10H8N2)2
_chemical_formula_sum            'C25 H20 Cl3 Eu N5'
_chemical_formula_weight         648.77

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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

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

_cell_length_a                   10.8663(13)
_cell_length_b                   10.9704(10)
_cell_length_c                   11.6913(14)
_cell_angle_alpha                101.573(13)
_cell_angle_beta                 103.898(13)
_cell_angle_gamma                100.046(14)
_cell_volume                     1288.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      6.04
_cell_measurement_theta_max      61.56

_exptl_crystal_description       'square pillar'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             638
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_T_max  0.7606
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'STOE IPDS 1'
_diffrn_measurement_method       '1.5 deg phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8063
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         30.78
_reflns_number_total             8063
_reflns_number_gt                5928
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE SOFTWARE'
_computing_cell_refinement       'STOE SOFTWARE'
_computing_data_reduction        'STOE SOFTWARE'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    POVRAY
_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^)+(0.0366P)^2^+1.1912P] 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         7199
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Eu1 Eu 0.134201(16) 0.371705(17) 0.492873(18) 0.01415(5) Uani 1 1 d . . .
Cl2 Cl -0.01575(8) 0.19392(8) 0.54940(9) 0.02497(18) Uani 1 1 d . . .
Cl3 Cl 0.30439(8) 0.51323(8) 0.42021(9) 0.02439(18) Uani 1 1 d . . .
Cl1 Cl -0.08782(9) 0.42118(9) 0.36125(9) 0.02731(19) Uani 1 1 d . . .
N3 N 0.0785(3) 0.2167(3) 0.2862(3) 0.0203(6) Uani 1 1 d . . .
N1 N 0.2963(3) 0.4231(3) 0.7010(3) 0.0207(6) Uani 1 1 d . . .
N2 N 0.2887(3) 0.2134(3) 0.4932(3) 0.0187(6) Uani 1 1 d . . .
C15 C 0.1629(4) 0.2150(4) 0.2211(4) 0.0237(7) Uani 1 1 d . . .
H15 H 0.2453 0.2744 0.2533 0.028 Uiso 1 1 calc R . .
C3 C 0.4572(3) 0.4843(3) 0.9374(3) 0.0195(7) Uani 1 1 d . . .
C8 C 0.4559(3) 0.0445(3) 0.4982(4) 0.0188(7) Uani 1 1 d . . .
C9 C 0.4978(3) 0.1705(3) 0.4941(4) 0.0274(9) Uani 1 1 d . . .
H9 H 0.5847 0.2018 0.4932 0.033 Uiso 1 1 calc R . .
C7 C 0.3269(4) 0.0052(4) 0.4977(5) 0.0284(9) Uani 1 1 d . . .
H7 H 0.2929 -0.0803 0.4989 0.034 Uiso 1 1 calc R . .
C10 C 0.4112(3) 0.2500(3) 0.4914(4) 0.0263(8) Uani 1 1 d . . .
H10 H 0.4413 0.3354 0.4879 0.032 Uiso 1 1 calc R . .
C6 C 0.2480(3) 0.0929(3) 0.4957(4) 0.0257(8) Uani 1 1 d . . .
H6 H 0.1604 0.0648 0.4960 0.031 Uiso 1 1 calc R . .
C11 C -0.0371(4) 0.1324(4) 0.2380(4) 0.0250(8) Uani 1 1 d . . .
H11 H -0.0985 0.1322 0.2838 0.030 Uiso 1 1 calc R . .
C1 C 0.2500(4) 0.4000(4) 0.7905(4) 0.0255(7) Uani 1 1 d . . .
H1 H 0.1598 0.3617 0.7725 0.031 Uiso 1 1 calc R . .
C13 C 0.0165(4) 0.0447(3) 0.0593(4) 0.0222(7) Uani 1 1 d . . .
C2 C 0.3250(4) 0.4285(4) 0.9073(4) 0.0254(8) Uani 1 1 d . . .
H2 H 0.2870 0.4102 0.9690 0.030 Uiso 1 1 calc R . .
C14 C 0.1368(4) 0.1320(4) 0.1101(4) 0.0263(8) Uani 1 1 d . . .
H14 H 0.2008 0.1336 0.0672 0.032 Uiso 1 1 calc R . .
C4 C 0.5059(4) 0.5076(4) 0.8439(4) 0.0290(8) Uani 1 1 d . . .
H4 H 0.5960 0.5445 0.8590 0.035 Uiso 1 1 calc R . .
C12 C -0.0715(4) 0.0470(4) 0.1273(4) 0.0267(8) Uani 1 1 d . . .
H12 H -0.1550 -0.0105 0.0971 0.032 Uiso 1 1 calc R . .
C21 C 0.2252(4) 0.7556(4) 1.0526(4) 0.0300(9) Uani 1 1 d . . .
C5 C 0.4236(4) 0.4773(4) 0.7295(4) 0.0276(8) Uani 1 1 d . . .
H5 H 0.4583 0.4957 0.6660 0.033 Uiso 1 1 calc R . .
C19 C 0.3829(5) 0.8000(4) 0.9359(5) 0.0341(9) Uani 1 1 d . . .
H19 H 0.3130 0.7787 0.8632 0.041 Uiso 1 1 calc R . .
C25 C 0.1279(4) 0.6684(4) 0.9583(4) 0.0300(8) Uani 1 1 d . . .
H25 H 0.1469 0.6305 0.8860 0.036 Uiso 1 1 calc R . .
N4 N 0.6141(4) 0.8685(4) 1.0282(5) 0.0454(11) Uani 1 1 d . . .
C18 C 0.3592(4) 0.7947(4) 1.0451(4) 0.0304(9) Uani 1 1 d . . .
C24 C 0.0033(5) 0.6363(5) 0.9687(5) 0.0371(10) Uani 1 1 d . . .
H24 H -0.0615 0.5762 0.9023 0.044 Uiso 1 1 calc R . .
N5 N -0.0306(4) 0.6842(5) 1.0653(5) 0.0463(11) Uani 1 1 d . . .
C22 C 0.1901(5) 0.8059(5) 1.1540(5) 0.0390(10) Uani 1 1 d . . .
H22 H 0.2522 0.8666 1.2219 0.047 Uiso 1 1 calc R . .
C17 C 0.4675(5) 0.8284(5) 1.1447(5) 0.0399(10) Uani 1 1 d . . .
H17 H 0.4574 0.8274 1.2230 0.048 Uiso 1 1 calc R . .
C20 C 0.5102(5) 0.8370(5) 0.9335(5) 0.0430(12) Uani 1 1 d . . .
H20 H 0.5240 0.8398 0.8567 0.052 Uiso 1 1 calc R . .
C23 C 0.0625(6) 0.7664(6) 1.1553(5) 0.0469(13) Uani 1 1 d . . .
H23 H 0.0403 0.8015 1.2267 0.056 Uiso 1 1 calc R . .
C16 C 0.5906(5) 0.8635(5) 1.1317(6) 0.0457(12) Uani 1 1 d . . .
H16 H 0.6628 0.8854 1.2026 0.055 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
Eu1 0.01319(7) 0.01504(7) 0.01217(9) -0.00003(5) 0.00183(5) 0.00457(5)
Cl2 0.0218(4) 0.0248(4) 0.0275(5) 0.0050(4) 0.0104(4) 0.0006(3)
Cl3 0.0221(4) 0.0209(4) 0.0302(5) 0.0064(4) 0.0096(4) 0.0021(3)
Cl1 0.0278(4) 0.0309(4) 0.0164(5) -0.0064(4) -0.0047(3) 0.0192(3)
N3 0.0178(12) 0.0238(14) 0.0152(17) -0.0011(12) 0.0005(11) 0.0071(11)
N1 0.0190(13) 0.0247(14) 0.0162(17) 0.0025(12) 0.0013(12) 0.0079(11)
N2 0.0154(12) 0.0174(12) 0.0235(18) 0.0026(12) 0.0048(11) 0.0087(10)
C15 0.0216(15) 0.0264(17) 0.018(2) -0.0043(14) 0.0057(14) 0.0049(13)
C3 0.0173(14) 0.0226(15) 0.017(2) 0.0044(13) 0.0018(14) 0.0058(12)
C8 0.0142(13) 0.0143(14) 0.026(2) 0.0021(13) 0.0031(13) 0.0059(11)
C9 0.0127(14) 0.0189(15) 0.053(3) 0.0117(17) 0.0123(16) 0.0033(12)
C7 0.0217(16) 0.0174(15) 0.050(3) 0.0094(17) 0.0133(17) 0.0086(13)
C10 0.0151(14) 0.0166(15) 0.048(3) 0.0097(16) 0.0080(16) 0.0055(12)
C6 0.0149(14) 0.0183(15) 0.049(3) 0.0120(16) 0.0128(16) 0.0078(12)
C11 0.0211(15) 0.0257(17) 0.023(2) -0.0046(15) 0.0074(15) 0.0035(13)
C1 0.0182(15) 0.0358(19) 0.019(2) 0.0049(16) 0.0018(14) 0.0035(14)
C13 0.0234(16) 0.0230(16) 0.017(2) -0.0023(14) 0.0049(14) 0.0070(13)
C2 0.0182(15) 0.0354(19) 0.019(2) 0.0064(16) 0.0023(14) 0.0026(14)
C14 0.0257(17) 0.0293(18) 0.020(2) -0.0027(15) 0.0072(15) 0.0057(14)
C4 0.0175(15) 0.045(2) 0.021(2) 0.0085(18) 0.0021(14) 0.0014(15)
C12 0.0214(16) 0.0290(18) 0.021(2) -0.0069(15) 0.0053(15) 0.0000(14)
C21 0.038(2) 0.033(2) 0.024(2) 0.0108(17) 0.0139(18) 0.0114(17)
C5 0.0236(16) 0.037(2) 0.016(2) 0.0044(16) 0.0017(15) -0.0003(15)
C19 0.036(2) 0.034(2) 0.034(3) 0.0061(19) 0.016(2) 0.0087(17)
C25 0.033(2) 0.0309(19) 0.029(2) 0.0097(17) 0.0120(18) 0.0090(16)
N4 0.035(2) 0.039(2) 0.061(3) 0.006(2) 0.019(2) 0.0049(17)
C18 0.035(2) 0.0266(18) 0.031(3) 0.0068(17) 0.0127(19) 0.0086(16)
C24 0.037(2) 0.035(2) 0.043(3) 0.018(2) 0.014(2) 0.0072(18)
N5 0.041(2) 0.061(3) 0.052(3) 0.029(2) 0.026(2) 0.016(2)
C22 0.045(2) 0.048(3) 0.028(3) 0.009(2) 0.019(2) 0.012(2)
C17 0.044(2) 0.038(2) 0.034(3) 0.004(2) 0.010(2) 0.009(2)
C20 0.046(3) 0.044(3) 0.047(3) 0.011(2) 0.027(3) 0.012(2)
C23 0.056(3) 0.060(3) 0.040(3) 0.019(3) 0.031(3) 0.021(3)
C16 0.035(2) 0.039(2) 0.053(4) 0.003(2) 0.006(2) 0.0028(19)

_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

Eu1 N1 2.527(3) . ?
Eu1 N3 2.527(3) . ?
Eu1 Cl2 2.6118(9) . ?
Eu1 Cl3 2.6142(9) . ?
Eu1 N2 2.618(3) . ?
Eu1 Cl1 2.7371(9) . ?
Eu1 Cl1 2.7537(9) 2_566 ?
Cl1 Eu1 2.7537(9) 2_566 ?
N3 C15 1.326(5) . ?
N3 C11 1.340(5) . ?
N1 C1 1.315(5) . ?
N1 C5 1.338(5) . ?
N2 C6 1.327(4) . ?
N2 C10 1.328(4) . ?
C15 C14 1.361(6) . ?
C3 C4 1.373(5) . ?
C3 C2 1.388(5) . ?
C3 C3 1.468(8) 2_667 ?
C8 C7 1.391(5) . ?
C8 C9 1.392(5) . ?
C8 C8 1.482(6) 2_656 ?
C9 C10 1.389(5) . ?
C7 C6 1.395(5) . ?
C11 C12 1.361(6) . ?
C1 C2 1.353(6) . ?
C13 C12 1.383(5) . ?
C13 C14 1.394(5) . ?
C13 C13 1.452(8) 2 ?
C4 C5 1.357(6) . ?
C21 C22 1.372(6) . ?
C21 C25 1.384(7) . ?
C21 C18 1.473(6) . ?
C19 C18 1.373(6) . ?
C19 C20 1.381(6) . ?
C25 C24 1.379(6) . ?
N4 C16 1.306(8) . ?
N4 C20 1.315(8) . ?
C18 C17 1.376(7) . ?
C24 N5 1.310(7) . ?
N5 C23 1.317(8) . ?
C22 C23 1.383(7) . ?
C17 C16 1.378(7) . ?

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 Eu1 N3 139.33(9) . . ?
N1 Eu1 Cl2 90.45(8) . . ?
N3 Eu1 Cl2 86.12(8) . . ?
N1 Eu1 Cl3 89.80(7) . . ?
N3 Eu1 Cl3 86.37(7) . . ?
Cl2 Eu1 Cl3 168.75(3) . . ?
N1 Eu1 N2 70.36(10) . . ?
N3 Eu1 N2 68.97(10) . . ?
Cl2 Eu1 N2 84.13(7) . . ?
Cl3 Eu1 N2 85.35(7) . . ?
N1 Eu1 Cl1 144.75(7) . . ?
N3 Eu1 Cl1 75.66(7) . . ?
Cl2 Eu1 Cl1 87.63(3) . . ?
Cl3 Eu1 Cl1 98.60(3) . . ?
N2 Eu1 Cl1 144.10(8) . . ?
N1 Eu1 Cl1 71.88(7) . 2_566 ?
N3 Eu1 Cl1 148.76(7) . 2_566 ?
Cl2 Eu1 Cl1 97.15(3) . 2_566 ?
Cl3 Eu1 Cl1 93.62(3) . 2_566 ?
N2 Eu1 Cl1 142.23(8) . 2_566 ?
Cl1 Eu1 Cl1 73.46(3) . 2_566 ?
N1 Eu1 Eu1 108.25(7) . 2_566 ?
N3 Eu1 Eu1 112.39(7) . 2_566 ?
Cl2 Eu1 Eu1 92.99(2) . 2_566 ?
Cl3 Eu1 Eu1 97.61(2) . 2_566 ?
N2 Eu1 Eu1 176.77(7) . 2_566 ?
Cl1 Eu1 Eu1 36.86(2) . 2_566 ?
Cl1 Eu1 Eu1 36.60(2) 2_566 2_566 ?
Eu1 Cl1 Eu1 106.54(3) . 2_566 ?
C15 N3 C11 117.2(3) . . ?
C15 N3 Eu1 121.3(2) . . ?
C11 N3 Eu1 121.6(2) . . ?
C1 N1 C5 117.0(4) . . ?
C1 N1 Eu1 116.9(2) . . ?
C5 N1 Eu1 126.0(3) . . ?
C6 N2 C10 117.1(3) . . ?
C6 N2 Eu1 121.3(2) . . ?
C10 N2 Eu1 121.6(2) . . ?
N3 C15 C14 122.9(4) . . ?
C4 C3 C2 116.8(4) . . ?
C4 C3 C3 120.8(4) . 2_667 ?
C2 C3 C3 122.3(4) . 2_667 ?
C7 C8 C9 117.0(3) . . ?
C7 C8 C8 121.3(4) . 2_656 ?
C9 C8 C8 121.7(4) . 2_656 ?
C10 C9 C8 119.3(3) . . ?
C8 C7 C6 119.2(3) . . ?
N2 C10 C9 123.8(3) . . ?
N2 C6 C7 123.6(3) . . ?
N3 C11 C12 123.8(3) . . ?
N1 C1 C2 122.9(3) . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 C13 121.0(4) . 2 ?
C14 C13 C13 122.2(4) . 2 ?
C1 C2 C3 120.3(4) . . ?
C15 C14 C13 120.1(3) . . ?
C5 C4 C3 119.0(4) . . ?
C11 C12 C13 119.2(4) . . ?
C22 C21 C25 116.4(4) . . ?
C22 C21 C18 121.3(5) . . ?
C25 C21 C18 122.3(4) . . ?
N1 C5 C4 123.8(4) . . ?
C18 C19 C20 118.8(5) . . ?
C24 C25 C21 120.2(4) . . ?
C16 N4 C20 115.1(4) . . ?
C19 C18 C17 115.7(4) . . ?
C19 C18 C21 121.0(4) . . ?
C17 C18 C21 123.3(4) . . ?
N5 C24 C25 123.5(5) . . ?
C24 N5 C23 116.1(4) . . ?
C21 C22 C23 118.7(5) . . ?
C18 C17 C16 120.6(5) . . ?
N4 C20 C19 125.7(5) . . ?
N5 C23 C22 125.1(5) . . ?
N4 C16 C17 124.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        30.78
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.143