#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016433.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_7016433
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         '(Eu 3+). (C15 N3 H11). 3(Cl 1-). 1(H2 O)'
_chemical_formula_sum            'C15 H13 Cl3 Eu N3 O'
_chemical_formula_weight         509.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.7180(10)
_cell_angle_beta                 109.8960(10)
_cell_angle_gamma                112.4750(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7389(3)
_cell_length_b                   9.9001(3)
_cell_length_c                   10.1406(3)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.20
_cell_volume                     823.77(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27911
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    4.299
_exptl_absorpt_correction_T_max  0.2053
_exptl_absorpt_correction_T_min  0.0833
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492.0
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                4340
_reflns_number_total             4621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10485c.txt
_cod_data_source_block           euterpy
_cod_database_code               7016433
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.031956(13) 0.723776(12) 0.122553(11) 0.01913(5) Uani 1 1 d .
Cl1 Cl 0.08695(8) 0.99337(7) 0.27532(7) 0.03029(14) Uani 1 1 d .
Cl2 Cl -0.00533(10) 0.43244(8) 0.13853(7) 0.03565(16) Uani 1 1 d .
Cl3 Cl -0.25050(9) 0.71204(9) -0.05797(8) 0.03919(17) Uani 1 1 d .
N1 N 0.3304(3) 0.7990(3) 0.1846(2) 0.0291(5) Uani 1 1 d .
N2 N 0.2038(3) 0.7487(2) 0.3843(2) 0.0226(4) Uani 1 1 d .
N3 N -0.1246(3) 0.6424(2) 0.2826(2) 0.0267(4) Uani 1 1 d .
C1 C 0.3918(4) 0.8238(4) 0.0838(3) 0.0376(7) Uani 1 1 d .
H1 H 0.3202 0.8045 -0.0115 0.045 Uiso 1 1 calc R
C12 C -0.1188(4) 0.6599(4) 0.5212(3) 0.0350(6) Uani 1 1 d .
H12 H -0.0581 0.6871 0.6206 0.042 Uiso 1 1 calc R
C11 C -0.0417(3) 0.6723(3) 0.4267(3) 0.0265(5) Uani 1 1 d .
C5 C 0.4361(3) 0.8255(3) 0.3218(3) 0.0247(5) Uani 1 1 d .
C10 C 0.1359(3) 0.7185(3) 0.4802(3) 0.0252(5) Uani 1 1 d .
C6 C 0.3655(3) 0.7914(3) 0.4304(3) 0.0248(5) Uani 1 1 d .
C9 C 0.2249(4) 0.7239(3) 0.6230(3) 0.0326(6) Uani 1 1 d .
H9 H 0.1746 0.6998 0.6866 0.039 Uiso 1 1 calc R
C7 C 0.4615(4) 0.8011(3) 0.5720(3) 0.0319(6) Uani 1 1 d .
H7 H 0.5724 0.8309 0.6014 0.038 Uiso 1 1 calc R
C15 C -0.2868(3) 0.5881(3) 0.2322(3) 0.0335(6) Uani 1 1 d .
H15 H -0.3458 0.5632 0.1327 0.040 Uiso 1 1 calc R
C8 C 0.3890(4) 0.7656(3) 0.6676(3) 0.0346(6) Uani 1 1 d .
H8 H 0.4506 0.7697 0.7621 0.042 Uiso 1 1 calc R
C14 C -0.3711(4) 0.5672(3) 0.3211(4) 0.0381(7) Uani 1 1 d .
H14 H -0.4839 0.5266 0.2818 0.046 Uiso 1 1 calc R
C2 C 0.5548(4) 0.8762(4) 0.1135(4) 0.0401(7) Uani 1 1 d .
H2 H 0.5916 0.8913 0.0400 0.048 Uiso 1 1 calc R
C13 C -0.2845(4) 0.6077(4) 0.4680(4) 0.0405(7) Uani 1 1 d .
H13 H -0.3369 0.5999 0.5304 0.049 Uiso 1 1 calc R
C3 C 0.6617(4) 0.9057(4) 0.2538(4) 0.0381(7) Uani 1 1 d .
H3 H 0.7723 0.9410 0.2770 0.046 Uiso 1 1 calc R
O1 O 0.1190(3) 0.9151(3) -0.0118(2) 0.0318(4) Uani 1 1 d .
C4 C 0.6027(3) 0.8823(3) 0.3594(3) 0.0320(6) Uani 1 1 d .
H4 H 0.6736 0.9042 0.4554 0.038 Uiso 1 1 calc R
H1W H 0.042(6) 0.897(5) -0.107(5) 0.073(14) Uiso 1 1 d .
H2W H 0.157(4) 0.995(4) 0.031(4) 0.030(9) Uiso 1 1 d .
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_3
O1 Eu1 N1 73.12(7) .
O1 Eu1 N2 122.63(7) .
N1 Eu1 N2 64.15(7) .
O1 Eu1 N3 144.68(7) .
N1 Eu1 N3 128.21(7) .
N2 Eu1 N3 64.41(7) .
O1 Eu1 Cl3 77.02(5) .
N1 Eu1 Cl3 148.43(6) .
N2 Eu1 Cl3 144.58(5) .
N3 Eu1 Cl3 82.79(5) .
O1 Eu1 Cl1 72.80(6) .
N1 Eu1 Cl1 93.96(6) .
N2 Eu1 Cl1 73.88(5) .
N3 Eu1 Cl1 77.46(5) .
Cl3 Eu1 Cl1 86.79(2) .
O1 Eu1 Cl2 140.72(5) .
N1 Eu1 Cl2 87.88(6) .
N2 Eu1 Cl2 74.88(5) .
N3 Eu1 Cl2 73.53(5) .
Cl3 Eu1 Cl2 109.61(3) .
Cl1 Eu1 Cl2 144.17(2) .
O1 Eu1 Cl2 73.19(6) 2_565
N1 Eu1 Cl2 80.88(6) 2_565
N2 Eu1 Cl2 130.72(5) 2_565
N3 Eu1 Cl2 131.78(5) 2_565
Cl3 Eu1 Cl2 80.90(2) 2_565
Cl1 Eu1 Cl2 145.62(2) 2_565
Cl2 Eu1 Cl2 69.99(2) 2_565
Eu1 Cl2 Eu1 110.01(2) 2_565
C1 N1 C5 117.2(2) .
C1 N1 Eu1 121.27(19) .
C5 N1 Eu1 121.41(17) .
C10 N2 C6 118.3(2) .
C10 N2 Eu1 120.70(17) .
C6 N2 Eu1 120.96(17) .
C15 N3 C11 117.5(2) .
C15 N3 Eu1 122.65(19) .
C11 N3 Eu1 119.34(17) .
N1 C1 C2 123.8(3) .
N1 C1 H1 118.1 .
C2 C1 H1 118.1 .
C13 C12 C11 120.0(3) .
C13 C12 H12 120.0 .
C11 C12 H12 120.0 .
N3 C11 C12 121.6(3) .
N3 C11 C10 117.0(2) .
C12 C11 C10 121.4(2) .
N1 C5 C4 121.8(3) .
N1 C5 C6 116.5(2) .
C4 C5 C6 121.8(2) .
N2 C10 C9 122.3(3) .
N2 C10 C11 117.2(2) .
C9 C10 C11 120.5(2) .
N2 C6 C7 122.1(3) .
N2 C6 C5 116.7(2) .
C7 C6 C5 121.2(2) .
C8 C9 C10 118.6(3) .
C8 C9 H9 120.7 .
C10 C9 H9 120.7 .
C8 C7 C6 118.7(3) .
C8 C7 H7 120.7 .
C6 C7 H7 120.7 .
N3 C15 C14 123.3(3) .
N3 C15 H15 118.3 .
C14 C15 H15 118.3 .
C7 C8 C9 120.0(3) .
C7 C8 H8 120.0 .
C9 C8 H8 120.0 .
C13 C14 C15 118.6(3) .
C13 C14 H14 120.7 .
C15 C14 H14 120.7 .
C3 C2 C1 118.6(3) .
C3 C2 H2 120.7 .
C1 C2 H2 120.7 .
C14 C13 C12 118.7(3) .
C14 C13 H13 120.6 .
C12 C13 H13 120.6 .
C2 C3 C4 119.0(3) .
C2 C3 H3 120.5 .
C4 C3 H3 120.5 .
Eu1 O1 H1W 115(3) .
Eu1 O1 H2W 114(3) .
H1W O1 H2W 114(4) .
C3 C4 C5 119.6(3) .
C3 C4 H4 120.2 .
C5 C4 H4 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O1 2.479(2) .
Eu1 N1 2.534(2) .
Eu1 N2 2.541(2) .
Eu1 N3 2.563(2) .
Eu1 Cl3 2.6879(7) .
Eu1 Cl1 2.7335(6) .
Eu1 Cl2 2.7916(7) .
Eu1 Cl2 2.8321(7) 2_565
Cl2 Eu1 2.8321(7) 2_565
N1 C1 1.345(4) .
N1 C5 1.350(3) .
N2 C10 1.344(3) .
N2 C6 1.355(3) .
N3 C15 1.342(4) .
N3 C11 1.348(3) .
C1 C2 1.378(4) .
C1 H1 0.9300 .
C12 C13 1.373(4) .
C12 C11 1.392(4) .
C12 H12 0.9300 .
C11 C10 1.487(4) .
C5 C4 1.393(4) .
C5 C6 1.483(4) .
C10 C9 1.395(4) .
C6 C7 1.393(4) .
C9 C8 1.379(4) .
C9 H9 0.9300 .
C7 C8 1.376(4) .
C7 H7 0.9300 .
C15 C14 1.391(4) .
C15 H15 0.9300 .
C8 H8 0.9300 .
C14 C13 1.371(5) .
C14 H14 0.9300 .
C2 C3 1.372(5) .
C2 H2 0.9300 .
C13 H13 0.9300 .
C3 C4 1.374(4) .
C3 H3 0.9300 .
O1 H1W 0.95(5) .
O1 H2W 0.75(4) .
C4 H4 0.9300 .
