#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016431
loop_
_publ_author_name
'Lhoste, Jérôme'
'Pérez-Campos, Ana'
'Henry, Natacha'
'Loiseau, Thierry'
'Rabu, Pierre'
'Abraham, Francis'
_publ_section_title
;
 Chain-like and dinuclear coordination polymers in lanthanide (Nd, Eu)
 oxochloride complexes with 2,2':6',2''-terpyridine: synthesis, XRD
 structure and magnetic properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9136
_journal_page_last               9144
_journal_paper_doi               10.1039/c1dt10485c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'2(Eu 3+). (C15 N3 H11). 5(Cl 1-). 1(OH 1-). 1(H2 O)'
_chemical_formula_sum            'C15 H14 Cl5 Eu2 N3 O2'
_chemical_formula_weight         746.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.305(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7211(8)
_cell_length_b                   20.7195(13)
_cell_length_c                   8.5408(5)
_cell_measurement_reflns_used    5885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.59
_cell_volume                     2029.3(2)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART/SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18059
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    6.799
_exptl_absorpt_correction_T_max  0.8179
_exptl_absorpt_correction_T_min  0.4526
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0767P)²+8.8734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1625
_reflns_number_total             2105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10485c.txt
_cod_data_source_block           eutetraes
_cod_database_code               7016431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
Eu1 Eu 0.30577(6) 0.0000 0.33677(9) 0.0239(2) Uani 1 2 d S
Eu2 Eu 0.0000 0.09045(3) 0.0000 0.0214(2) Uani 1 2 d S
Cl3 Cl 0.0991(3) 0.0000 0.3512(5) 0.0301(8) Uani 1 2 d S
Cl4 Cl 0.2228(2) 0.12715(12) 0.2818(3) 0.0291(5) Uani 1 1 d .
Cl1 Cl 0.5000 0.08102(18) 0.5000 0.0363(8) Uani 1 2 d S
Cl2 Cl 0.3504(3) 0.0000 0.0517(5) 0.0436(10) Uani 1 2 d S
O1 O 0.1236(8) 0.0000 0.0372(11) 0.0216(19) Uani 1 2 d S
O2 O 0.3728(9) 0.0000 0.6664(14) 0.043(3) Uani 1 2 d S
N1 N 0.0732(7) 0.1437(4) -0.1842(10) 0.0274(18) Uani 1 1 d .
N2 N 0.0000 0.2141(6) 0.0000 0.027(3) Uani 1 2 d S
C1 C 0.1151(10) 0.1106(5) -0.2677(14) 0.034(2) Uani 1 1 d .
H1 H 0.1071 0.0659 -0.2722 0.041 Uiso 1 1 calc R
C2 C 0.1694(11) 0.1371(6) -0.3481(15) 0.042(3) Uani 1 1 d .
H2 H 0.1984 0.1112 -0.4025 0.051 Uiso 1 1 calc R
C3 C 0.1792(12) 0.2016(7) -0.3454(18) 0.055(4) Uani 1 1 d .
H3 H 0.2149 0.2210 -0.3996 0.066 Uiso 1 1 calc R
C4 C 0.1370(13) 0.2390(6) -0.2637(18) 0.052(3) Uani 1 1 d .
H4 H 0.1434 0.2837 -0.2624 0.062 Uiso 1 1 calc R
C5 C 0.0841(9) 0.2091(5) -0.1823(12) 0.029(2) Uani 1 1 d .
C6 C 0.0395(9) 0.2474(5) -0.0900(13) 0.029(2) Uani 1 1 d .
C7 C 0.0379(12) 0.3146(6) -0.0955(19) 0.051(3) Uani 1 1 d .
H7 H 0.0622 0.3366 -0.1632 0.061 Uiso 1 1 calc R
C8 C 0.0000 0.3480(8) 0.0000 0.057(5) Uani 1 2 d S
H8 H 0.0000 0.3929 0.0000 0.068 Uiso 1 2 calc SR
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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Eu1 O2 138.0(3) . .
O1 Eu1 Cl1 133.01(12) . 5_656
O2 Eu1 Cl1 76.8(2) . 5_656
O1 Eu1 Cl1 133.01(12) . .
O2 Eu1 Cl1 76.8(2) . .
Cl1 Eu1 Cl1 73.98(12) 5_656 .
O1 Eu1 Cl4 74.48(7) . .
O2 Eu1 Cl4 93.12(10) . .
Cl1 Eu1 Cl4 146.85(8) 5_656 .
Cl1 Eu1 Cl4 72.97(8) . .
O1 Eu1 Cl4 74.48(7) . 6
O2 Eu1 Cl4 93.12(10) . 6
Cl1 Eu1 Cl4 72.97(8) 5_656 6
Cl1 Eu1 Cl4 146.85(8) . 6
Cl4 Eu1 Cl4 139.79(10) . 6
O1 Eu1 Cl2 70.9(2) . .
O2 Eu1 Cl2 151.1(3) . .
Cl1 Eu1 Cl2 80.25(7) 5_656 .
Cl1 Eu1 Cl2 80.25(7) . .
Cl4 Eu1 Cl2 96.67(6) . .
Cl4 Eu1 Cl2 96.67(6) 6 .
O1 Eu1 Cl3 64.9(2) . .
O2 Eu1 Cl3 73.1(3) . .
Cl1 Eu1 Cl3 131.73(6) 5_656 .
Cl1 Eu1 Cl3 131.73(6) . .
Cl4 Eu1 Cl3 72.01(5) . .
Cl4 Eu1 Cl3 72.01(5) 6 .
Cl2 Eu1 Cl3 135.79(11) . .
O1 Eu1 Eu2 33.95(11) . 5
O2 Eu1 Eu2 114.3(2) . 5
Cl1 Eu1 Eu2 114.37(6) 5_656 5
Cl1 Eu1 Eu2 166.93(4) . 5
Cl4 Eu1 Eu2 98.62(5) . 5
Cl4 Eu1 Eu2 43.42(5) 6 5
Cl2 Eu1 Eu2 91.05(7) . 5
Cl3 Eu1 Eu2 50.97(5) . 5
O1 Eu1 Eu2 33.95(11) . .
O2 Eu1 Eu2 114.3(2) . .
Cl1 Eu1 Eu2 166.93(4) 5_656 .
Cl1 Eu1 Eu2 114.37(6) . .
Cl4 Eu1 Eu2 43.42(5) . .
Cl4 Eu1 Eu2 98.62(5) 6 .
Cl2 Eu1 Eu2 91.05(7) . .
Cl3 Eu1 Eu2 50.97(5) . .
Eu2 Eu1 Eu2 55.624(19) 5 .
O1 Eu1 Eu1 148.6(2) . 5_656
O2 Eu1 Eu1 73.4(2) . 5_656
Cl1 Eu1 Eu1 36.99(6) 5_656 5_656
Cl1 Eu1 Eu1 36.99(6) . 5_656
Cl4 Eu1 Eu1 109.93(5) . 5_656
Cl4 Eu1 Eu1 109.93(5) 6 5_656
Cl2 Eu1 Eu1 77.76(8) . 5_656
Cl3 Eu1 Eu1 146.44(7) . 5_656
Eu2 Eu1 Eu1 150.236(12) 5 5_656
Eu2 Eu1 Eu1 150.236(12) . 5_656
O1 Eu2 O1 79.0(3) . 5
O1 Eu2 N1 86.0(3) . .
O1 Eu2 N1 137.8(3) 5 .
O1 Eu2 N1 137.8(3) . 2
O1 Eu2 N1 86.0(3) 5 2
N1 Eu2 N1 128.4(4) . 2
O1 Eu2 N2 140.52(16) . .
O1 Eu2 N2 140.52(16) 5 .
N1 Eu2 N2 64.22(19) . .
N1 Eu2 N2 64.22(19) 2 .
O1 Eu2 Cl4 74.90(18) . .
O1 Eu2 Cl4 133.26(19) 5 .
N1 Eu2 Cl4 78.18(18) . .
N1 Eu2 Cl4 88.02(19) 2 .
N2 Eu2 Cl4 74.03(5) . .
O1 Eu2 Cl4 133.26(19) . 2
O1 Eu2 Cl4 74.90(18) 5 2
N1 Eu2 Cl4 88.02(19) . 2
N1 Eu2 Cl4 78.18(18) 2 2
N2 Eu2 Cl4 74.03(5) . 2
Cl4 Eu2 Cl4 148.06(11) . 2
O1 Eu2 Cl3 60.66(18) . .
O1 Eu2 Cl3 64.51(19) 5 .
N1 Eu2 Cl3 137.7(2) . .
N1 Eu2 Cl3 77.21(18) 2 .
N2 Eu2 Cl3 126.60(4) . .
Cl4 Eu2 Cl3 68.96(7) . .
Cl4 Eu2 Cl3 133.41(8) 2 .
O1 Eu2 Cl3 64.51(19) . 5
O1 Eu2 Cl3 60.66(18) 5 5
N1 Eu2 Cl3 77.21(18) . 5
N1 Eu2 Cl3 137.7(2) 2 5
N2 Eu2 Cl3 126.60(4) . 5
Cl4 Eu2 Cl3 133.41(8) . 5
Cl4 Eu2 Cl3 68.96(7) 2 5
Cl3 Eu2 Cl3 106.79(7) . 5
O1 Eu2 Eu2 39.48(16) . 5
O1 Eu2 Eu2 39.48(16) 5 5
N1 Eu2 Eu2 115.78(19) . 5
N1 Eu2 Eu2 115.78(19) 2 5
N2 Eu2 Eu2 180.0 . 5
Cl4 Eu2 Eu2 105.97(5) . 5
Cl4 Eu2 Eu2 105.97(5) 2 5
Cl3 Eu2 Eu2 53.40(4) . 5
Cl3 Eu2 Eu2 53.40(4) 5 5
O1 Eu2 Eu1 96.50(17) . 5
O1 Eu2 Eu1 33.54(19) 5 5
N1 Eu2 Eu1 111.86(17) . 5
N1 Eu2 Eu1 91.92(19) 2 5
N2 Eu2 Eu1 117.812(9) . 5
Cl4 Eu2 Eu1 166.66(5) . 5
Cl4 Eu2 Eu1 44.25(5) 2 5
Cl3 Eu2 Eu1 98.02(5) . 5
Cl3 Eu2 Eu1 45.90(6) 5 5
Eu2 Eu2 Eu1 62.188(9) 5 5
O1 Eu2 Eu1 33.54(18) . .
O1 Eu2 Eu1 96.50(17) 5 .
N1 Eu2 Eu1 91.92(19) . .
N1 Eu2 Eu1 111.86(17) 2 .
N2 Eu2 Eu1 117.812(9) . .
Cl4 Eu2 Eu1 44.25(5) . .
Cl4 Eu2 Eu1 166.66(5) 2 .
Cl3 Eu2 Eu1 45.90(6) . .
Cl3 Eu2 Eu1 98.02(5) 5 .
Eu2 Eu2 Eu1 62.188(9) 5 .
Eu1 Eu2 Eu1 124.376(19) 5 .
Eu1 Cl3 Eu2 83.12(7) . 5
Eu1 Cl3 Eu2 83.12(7) . .
Eu2 Cl3 Eu2 73.21(7) 5 .
Eu2 Cl4 Eu1 92.33(7) . .
Eu1 Cl1 Eu1 106.02(12) . 5_656
Eu1 O1 Eu2 112.5(2) . 5
Eu1 O1 Eu2 112.5(2) . .
Eu2 O1 Eu2 101.0(3) 5 .
C1 N1 C5 116.4(9) . .
C1 N1 Eu2 123.0(7) . .
C5 N1 Eu2 120.2(6) . .
C6 N2 C6 118.6(13) . 2
C6 N2 Eu2 120.7(6) . .
C6 N2 Eu2 120.7(6) 2 .
N1 C1 C2 125.2(11) . .
N1 C1 H1 117.4 . .
C2 C1 H1 117.4 . .
C3 C2 C1 117.7(11) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 120.4(11) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 119.1(12) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 121.2(10) . .
N1 C5 C6 117.9(8) . .
C4 C5 C6 120.8(10) . .
N2 C6 C7 121.7(11) . .
N2 C6 C5 116.6(9) . .
C7 C6 C5 121.7(9) . .
C8 C7 C6 119.3(12) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C7 119.3(17) 2 .
C7 C8 H8 120.3 2 .
C7 C8 H8 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O1 2.403(9) .
Eu1 O2 2.435(10) .
Eu1 Cl1 2.790(2) 5_656
Eu1 Cl1 2.790(2) .
Eu1 Cl4 2.805(2) .
Eu1 Cl4 2.805(2) 6
Eu1 Cl2 2.818(4) .
Eu1 Cl3 2.906(3) .
Eu1 Eu2 4.0169(7) 5
Eu1 Eu2 4.0169(7) .
Eu1 Eu1 4.4568(13) 5_656
Eu2 O1 2.428(6) .
Eu2 O1 2.428(6) 5
Eu2 N1 2.538(8) .
Eu2 N1 2.538(8) 2
Eu2 N2 2.562(13) .
Eu2 Cl4 2.763(2) .
Eu2 Cl4 2.763(2) 2
Eu2 Cl3 3.143(3) .
Eu2 Cl3 3.143(3) 5
Eu2 Eu2 3.7483(13) 5
Eu2 Eu1 4.0169(7) 5
Cl3 Eu2 3.143(3) 5
Cl1 Eu1 2.790(2) 5_656
O1 Eu2 2.428(6) 5
N1 C1 1.326(13) .
N1 C5 1.362(13) .
N2 C6 1.348(11) .
N2 C6 1.348(11) 2
C1 C2 1.375(15) .
C1 H1 0.9300 .
C2 C3 1.343(19) .
C2 H2 0.9300 .
C3 C4 1.366(19) .
C3 H3 0.9300 .
C4 C5 1.395(14) .
C4 H4 0.9300 .
C5 C6 1.467(14) .
C6 C7 1.394(16) .
C7 C8 1.371(15) .
C7 H7 0.9300 .
C8 C7 1.371(16) 2
C8 H8 0.9300 .
