# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Franz Werner'
_publ_contact_author_email       FWERNER@MAIL.ZSERV.TUWIEN.AC.AT

_publ_section_title              
;
The key role of accurate lattice parameters in
revealing subtle structural differences - a case study in the system
[Ln(phen/phen-d8)2(NO3)3]
;
_publ_contact_author_address     
;
Aoyama-Gakuin University
College of Science and Engineering
Department of Chemistry and Biological Science
5-10-1 Fuchinobe
Sagamihara
Kanagawa 229-8558
Japan
;
loop_
_publ_author_name
'Franz Werner'
'Miki Hasegawa'
'Ayumi Ishii'
'Kentaro Tada'
'Masaki Takata'

# Attachment 'EUPHEN_2_IN_C2_OVER_C_PF4_STRUKTUR.cif'

data_EUPHEN_2
_database_code_depnum_ccdc_archive 'CCDC 715262'

_audit_creation_date             2008-12-30
_audit_author_name               'Werner, F.'

_chemical_formula_sum            'C24 H16 Eu N7 O9'
_chemical_formula_moiety         'Eu 3+, (C12 H8 N2)2, (N O3 1-)3'
_chemical_formula_weight         698.39
_pd_phase_name                   '[Eu(phen)2(NO3)3], modification IIa'
_chemical_name_systematic        
;
Tris(nitrato-O,O')bis(1,10-phenanthroline-N,N')europium(III)"
;

_diffrn_radiation_probe          x-ray
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8, Beamline BL02B2'
_pd_instr_location               
;
Large Debye-Scherrer camera, SPring-8, Japan
;
_diffrn_radiation_polarisn_ratio 1.0
_diffrn_radiation_wavelength     1.00224
_diffrn_radiation_monochromator  'Si 1 1 1 double-crystal monochromator'
_diffrn_ambient_temperature      300
_diffrn_detector                 'imaging plate'
_pd_meas_scan_method             fixed

_pd_spec_preparation             'gently ground'
_pd_char_colour                  colourless
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_mounting                'Mark tube (diameter 0.3 mm)'

_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  'GSAS (A.C. Larson, R.B. Von Dreele, 2004)'
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_refine_ls_number_parameters     115
_refine_ls_number_constraints    3
_refine_ls_number_restraints     91
_pd_proc_ls_prof_R_factor        0.0264
_pd_proc_ls_prof_wR_factor       0.0337
_pd_proc_ls_prof_wR_expected     0.0252
_refine_ls_R_Fsqd_factor         0.05144
_refine_ls_goodness_of_fit_all   1.35

_cell_measurement_temperature    300
_cell_length_a                   9.52609(8)
_cell_length_b                   15.46723(16)
_cell_length_c                   17.22783(16)
_cell_angle_alpha                90.0
_cell_angle_beta                 93.4580(6)
_cell_angle_gamma                90.0
_cell_volume                     2533.77(5)
_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    1.831

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,-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
-x+1/2,-y+1/2,-z
+x+1/2,-y+1/2,+z+1/2

loop_
_atom_type_symbol
_atom_type_scat_source
Eu International_Tables_Vol_C
N International_Tables_Vol_C
O International_Tables_Vol_C
C International_Tables_Vol_C
H International_Tables_Vol_C

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Eu Eu1 0.0 0.10761(8) 0.25 1.0 Uiso 0.0391(5) 4
N N1 0.0109(4) 0.24771(29) 0.16868(28) 1.0 Uiso 0.0599(23) 8
N N2 -0.2281(5) 0.15771(31) 0.18104(31) 1.0 Uiso 0.0599(23) 8
N N3 0.13157(32) 0.08683(32) 0.09856(20) 1.0 Uiso 0.0599(23) 8
N N4 0.0 -0.0826(4) 0.25 1.0 Uiso 0.0599(23) 4
O O1 0.2021(6) 0.0988(5) 0.16345(28) 1.0 Uiso 0.0698(17) 8
O O2 0.0037(5) 0.0694(4) 0.1060(4) 1.0 Uiso 0.0698(17) 8
O O3 0.1847(6) 0.0901(5) 0.03783(28) 1.0 Uiso 0.0698(17) 8
O O4 -0.11191(28) -0.0376(4) 0.2375(5) 1.0 Uiso 0.0698(17) 8
O O5 0.0 -0.1603(4) 0.25 1.0 Uiso 0.0698(17) 4
C C1 0.1311(4) 0.2919(4) 0.16168(32) 1.0 Uiso 0.0701(16) 8
H H1 0.2124(6) 0.2700(5) 0.1871(4) 1.0 Uiso 0.0750(19) 8
C C2 0.1424(5) 0.3691(4) 0.12009(33) 1.0 Uiso 0.0701(16) 8
H H2 0.2281(7) 0.3977(5) 0.1174(4) 1.0 Uiso 0.0750(19) 8
C C3 0.0250(6) 0.39928(30) 0.08434(31) 1.0 Uiso 0.0701(16) 8
H H3 0.0293(7) 0.4505(4) 0.0562(4) 1.0 Uiso 0.0750(19) 8
C C4 -0.1022(5) 0.35902(27) 0.08773(27) 1.0 Uiso 0.0701(16) 8
C C5 -0.2333(6) 0.38353(27) 0.05331(24) 1.0 Uiso 0.0701(16) 8
H H5 -0.2344(7) 0.4340(4) 0.0238(4) 1.0 Uiso 0.0750(19) 8
C C6 -0.3527(5) 0.34341(33) 0.05558(25) 1.0 Uiso 0.0701(16) 8
H H6 -0.4330(7) 0.3659(5) 0.0292(4) 1.0 Uiso 0.0750(19) 8
C C7 -0.3604(4) 0.26173(30) 0.09814(28) 1.0 Uiso 0.0701(16) 8
C C8 -0.4732(4) 0.2120(4) 0.10504(32) 1.0 Uiso 0.0701(16) 8
H H8 -0.5574(6) 0.2305(5) 0.0803(4) 1.0 Uiso 0.0750(19) 8
C C9 -0.4748(5) 0.1360(4) 0.14442(33) 1.0 Uiso 0.0701(16) 8
H H9 -0.5564(7) 0.1035(5) 0.1480(4) 1.0 Uiso 0.0750(19) 8
C C10 -0.3443(6) 0.11037(28) 0.18069(29) 1.0 Uiso 0.0701(16) 8
H H10 -0.3411(8) 0.0590(4) 0.2087(4) 1.0 Uiso 0.0750(19) 8
C C11 -0.2294(4) 0.23122(26) 0.13722(27) 1.0 Uiso 0.0701(16) 8
C C12 -0.1036(4) 0.28149(28) 0.13231(30) 1.0 Uiso 0.0701(16) 8

_pd_proc_ls_profile_function     
;
CW Profile function number 4 with 21 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289.
#1(GU) = 0.000 #2(GV) = 0.000 #3(GW) = 0.000
#4(GP) = 3.953 #5(LX) = 0.397 #6(ptec) = 0.00
#7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00
#10(S/L) = 0.0005 #11(H/L) = 0.0005 #12(eta) = 0.7500
#13(S400 ) = 8.4E-03 #14(S040 ) = 1.4E-02 #15(S004 ) = 9.5E-03
#16(S220 ) = 2.2E-02 #17(S202 ) = 2.5E-03 #18(S022 ) = -1.6E-03
#19(S301 ) = 4.5E-04 #20(S103 ) = -2.1E-03 #21(S121 ) = -3.9E-03
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_background_function  
; GSAS Background function number 1 with 11 terms.
Shifted Chebyshev function of 1st kind
1: 987.394 2: -137.196 3: -54.2889 4: 61.6319
5: -35.5009 6: -31.2578 7: 33.7686 8: -8.09754
9: -12.3103 10: 24.7847 11: -18.8897
;
_exptl_absorpt_process_details   
; GSAS Absorption/surface roughness correction: function number 0
Debye-Scherrer absorption correction
Term (= MU.r/wave) = 1.0962
Correction is not refined.
;
_exptl_absorpt_correction_T_min  0.16872
_exptl_absorpt_correction_T_max  0.19395

_reflns_number_total             1243
_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              15
_reflns_limit_l_min              -16
_reflns_limit_l_max              16
_reflns_d_resolution_high        1.023
_reflns_d_resolution_low         8.598

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Eu1 N1 2.586(4)
Eu1 N1 2.586(4)
Eu1 N2 2.534(4)
Eu1 N2 2.534(4)
Eu1 N3 2.979(4)
Eu1 N3 2.979(4)
Eu1 N4 2.942(6)
Eu1 O1 2.509(6)
Eu1 O1 2.509(6)
Eu1 O2 2.552(6)
Eu1 O2 2.552(6)
Eu1 O4 2.490(5)
Eu1 O4 2.490(5)
N1 Eu1 2.586(4)
N1 C1 1.3453(32)
N1 H1 1.958(4)
N1 C12 1.3312(32)
N2 Eu1 2.534(4)
N2 C10 1.3264(32)
N2 H10 1.944(5)
N2 C11 1.3645(31)
N3 Eu1 2.979(4)
N3 O1 1.282(4)
N3 O2 1.261(4)
N3 O3 1.191(4)
N4 Eu1 2.942(6)
N4 O4 1.2803(27)
N4 O4 1.2803(27)
N4 O5 1.201(4)
O1 Eu1 2.509(6)
O1 N3 1.282(4)
O1 O2 2.128(4)
O1 O3 2.165(4)
O2 Eu1 2.552(6)
O2 N3 1.261(4)
O2 O1 2.128(4)
O2 O3 2.167(4)
O3 N3 1.191(4)
O3 O1 2.165(4)
O3 O2 2.167(4)
O4 Eu1 2.490(5)
O4 N4 1.2803(27)
O4 O4 2.150(5)
O5 N4 1.201(4)
C1 N1 1.3453(32)
C1 H1 0.931(4)
C1 C2 1.3999(32)
C1 H2 2.050(5)
H1 N1 1.958(4)
H1 C1 0.931(4)
H1 C2 2.009(5)
C2 C1 1.3999(32)
C2 H1 2.009(5)
C2 H2 0.933(4)
C2 C3 1.3290(32)
C2 H3 1.954(5)
H2 C1 2.050(5)
H2 C2 0.933(4)
H2 C3 1.984(5)
C3 C2 1.3290(32)
C3 H2 1.984(5)
C3 H3 0.932(4)
C3 C4 1.3664(31)
H3 C2 1.954(5)
H3 C3 0.932(4)
H3 C4 1.988(4)
C4 C3 1.3664(31)
C4 H3 1.988(4)
C4 C5 1.4022(31)
C4 H5 1.994(4)
C4 C12 1.4246(27)
C5 C4 1.4022(31)
C5 H5 0.931(4)
C5 C6 1.2987(31)
C5 H6 1.942(4)
H5 C4 1.994(4)
H5 C5 0.931(4)
H5 C6 1.900(4)
C6 C5 1.2987(31)
C6 H5 1.900(4)
C6 H6 0.932(4)
C6 C7 1.4647(30)
H6 C5 1.942(4)
H6 C6 0.932(4)
H6 C7 2.093(5)
C7 C6 1.4647(30)
C7 H6 2.093(5)
C7 C8 1.3324(32)
C7 H8 1.944(4)
C7 C11 1.4602(27)
C8 C7 1.3324(32)
C8 H8 0.930(4)
C8 C9 1.3589(33)
C8 H9 2.016(5)
H8 C7 1.944(4)
H8 C8 0.930(4)
H8 C9 1.968(5)
C9 C8 1.3589(33)
C9 H8 1.968(5)
C9 H9 0.930(4)
C9 C10 1.4141(31)
C9 H10 2.024(4)
H9 C8 2.016(5)
H9 C9 0.930(4)
H9 C10 2.067(5)
C10 N2 1.3264(32)
C10 C9 1.4141(31)
C10 H9 2.067(5)
C10 H10 0.930(4)
H10 N2 1.944(5)
H10 C9 2.024(4)
H10 C10 0.930(4)
C11 N2 1.3645(31)
C11 C7 1.4602(27)
C11 C12 1.4349(28)
C12 N1 1.3312(32)
C12 C4 1.4246(27)
C12 C11 1.4349(28)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Eu1 N1 66.14(24)
N1 Eu1 N2 63.32(10)
N1 Eu1 N2 86.36(18)
N1 Eu1 O1 70.50(20)
N1 Eu1 O1 115.13(21)
N1 Eu1 O2 70.37(19)
N1 Eu1 O2 136.37(19)
N1 Eu1 O4 137.74(19)
N1 Eu1 O4 140.52(19)
N1 Eu1 N2 86.36(18)
N1 Eu1 N2 63.32(10)
N1 Eu1 O1 115.13(21)
N1 Eu1 O1 70.50(20)
N1 Eu1 O2 136.37(19)
N1 Eu1 O2 70.37(19)
N1 Eu1 O4 140.52(19)
N1 Eu1 O4 137.74(19)
N2 Eu1 N2 144.39(23)
N2 Eu1 O1 113.89(15)
N2 Eu1 O1 68.18(14)
N2 Eu1 O2 71.16(17)
N2 Eu1 O2 117.68(14)
N2 Eu1 O4 83.38(14)
N2 Eu1 O4 131.82(17)
N2 Eu1 O1 68.18(14)
N2 Eu1 O1 113.89(15)
N2 Eu1 O2 117.68(14)
N2 Eu1 O2 71.16(17)
N2 Eu1 O4 131.82(17)
N2 Eu1 O4 83.38(14)
O1 Eu1 O1 173.8(4)
O1 Eu1 O2 49.72(12)
O1 Eu1 O2 128.41(15)
O1 Eu1 O4 103.86(25)
O1 Eu1 O4 70.28(22)
O1 Eu1 O2 128.41(15)
O1 Eu1 O2 49.72(12)
O1 Eu1 O4 70.28(22)
O1 Eu1 O4 103.86(25)
O2 Eu1 O2 153.24(29)
O2 Eu1 O4 74.83(22)
O2 Eu1 O4 81.03(22)
O2 Eu1 O4 81.03(22)
O2 Eu1 O4 74.83(22)
O4 Eu1 O4 51.14(16)
Eu1 N1 C1 122.43(17)
Eu1 N1 C12 121.69(16)
C1 N1 C12 115.87(5)
Eu1 N2 C10 121.65(18)
Eu1 N2 C11 119.51(17)
C10 N2 C11 118.57(6)
O1 N3 O2 113.59(6)
O1 N3 O3 122.13(5)
O2 N3 O3 124.25(6)
O4 N4 O4 114.17(12)
O4 N4 O5 122.92(6)
O4 N4 O5 122.92(6)
Eu1 O1 N3 98.38(27)
Eu1 O2 N3 96.88(28)
Eu1 O4 N4 97.34(11)
N1 C1 H1 117.50(5)
N1 C1 C2 124.84(6)
H1 C1 C2 117.65(5)
C1 C2 H2 121.71(6)
C1 C2 C3 116.64(5)
H2 C2 C3 121.64(5)
C2 C3 H3 118.57(6)
C2 C3 C4 122.92(5)
H3 C3 C4 118.51(6)
C3 C4 C5 128.91(5)
C3 C4 C12 116.37(5)
C5 C4 C12 114.72(5)
C4 C5 H5 115.96(6)
C4 C5 C6 128.16(5)
H5 C5 C6 115.85(5)
C5 C6 H6 120.11(5)
C5 C6 C7 119.82(5)
H6 C6 C7 120.05(5)
C6 C7 C8 127.38(5)
C6 C7 C11 116.27(5)
C8 C7 C11 116.36(5)
C7 C8 H8 117.40(5)
C7 C8 C9 125.29(6)
H8 C8 C9 117.31(5)
C8 C9 H9 122.33(7)
C8 C9 C10 115.26(5)
H9 C9 C10 122.40(5)
N2 C10 C9 123.96(6)
N2 C10 H10 117.97(5)
C9 C10 H10 117.95(7)
N2 C11 C7 120.20(6)
N2 C11 C12 120.31(5)
C7 C11 C12 119.42(5)
N1 C12 C4 123.35(6)
N1 C12 C11 115.01(5)
C4 C12 C11 121.54(5)

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