#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016430.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_7016430
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(Nd 3+). (C15 N3 H11). 5(Cl 1-). 1(OH 1-). 1(H2 O)'
_chemical_formula_sum            'C15 H14 Cl5 N3 Nd2 O2'
_chemical_formula_weight         734.00
_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                 123.235(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8993(5)
_cell_length_b                   20.8772(8)
_cell_length_c                   8.5239(3)
_cell_measurement_reflns_used    6172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.203
_cell_measurement_theta_min      2.587
_cell_volume                     2068.87(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21999
_diffrn_reflns_theta_full        31.58
_diffrn_reflns_theta_max         31.58
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    5.625
_exptl_absorpt_correction_T_max  0.7562
_exptl_absorpt_correction_T_min  0.4383
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.251
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.337
_refine_ls_extinction_coef       0.00198(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0610P)²+3.7384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                2856
_reflns_number_total             3560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10485c.txt
_cod_data_source_block           apc2142
_cod_original_cell_volume        2068.87(13)
_cod_database_code               7016430
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
Nd1 Nd 0.30677(3) 0.0000 1.33861(4) 0.02092(11) Uani 1 2 d S
Nd2 Nd 0.0000 0.090555(15) 1.0000 0.01920(11) Uani 1 2 d S
Cl3 Cl 0.09883(14) 0.0000 1.3517(2) 0.0265(3) Uani 1 2 d S
Cl4 Cl 0.22328(10) 0.12781(5) 1.28471(16) 0.0273(2) Uani 1 1 d .
Cl1 Cl 0.5000 0.08162(8) 1.5000 0.0327(4) Uani 1 2 d S
Cl2 Cl 0.34891(17) 0.0000 1.0460(3) 0.0416(5) Uani 1 2 d S
O1 O 0.1246(4) 0.0000 1.0366(6) 0.0194(8) Uani 1 2 d S
O2 O 0.3761(5) 0.0000 1.6768(7) 0.0427(14) Uani 1 2 d S
N1 N 0.0724(4) 0.1459(2) 0.8131(6) 0.0267(8) Uani 1 1 d .
N2 N 0.0000 0.2152(3) 1.0000 0.0237(11) Uani 1 2 d S
C1 C 0.1137(5) 0.1117(3) 0.7309(7) 0.0328(11) Uani 1 1 d .
H1 H 0.1050 0.0674 0.7259 0.039 Uiso 1 1 calc R
C2 C 0.1691(6) 0.1388(3) 0.6525(9) 0.0437(15) Uani 1 1 d .
H2 H 0.1983 0.1133 0.5986 0.052 Uiso 1 1 calc R
C3 C 0.1795(7) 0.2034(4) 0.6563(10) 0.0546(19) Uani 1 1 d .
H3 H 0.2150 0.2228 0.6026 0.066 Uiso 1 1 calc R
C4 C 0.1381(7) 0.2399(3) 0.7385(10) 0.0520(18) Uani 1 1 d .
H4 H 0.1457 0.2842 0.7426 0.062 Uiso 1 1 calc R
C5 C 0.0839(4) 0.2102(2) 0.8167(7) 0.0288(10) Uani 1 1 d .
C6 C 0.0386(5) 0.2482(2) 0.9097(7) 0.0306(10) Uani 1 1 d .
C7 C 0.0369(7) 0.3149(3) 0.9043(11) 0.0523(17) Uani 1 1 d .
H7 H 0.0607 0.3369 0.8363 0.063 Uiso 1 1 calc R
C8 C 0.0000 0.3474(5) 1.0000 0.063(3) Uani 1 2 d S
H8 H 0.0000 0.3919 1.0000 0.075 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O2 138.16(16) . .
O1 Nd1 Cl1 132.68(6) . .
O2 Nd1 Cl1 76.97(10) . .
O1 Nd1 Cl1 132.68(6) . 5_658
O2 Nd1 Cl1 76.97(10) . 5_658
Cl1 Nd1 Cl1 74.32(6) . 5_658
O1 Nd1 Cl4 74.50(3) . .
O2 Nd1 Cl4 92.97(5) . .
Cl1 Nd1 Cl4 72.98(4) . .
Cl1 Nd1 Cl4 147.17(4) 5_658 .
O1 Nd1 Cl4 74.50(3) . 6
O2 Nd1 Cl4 92.97(5) . 6
Cl1 Nd1 Cl4 147.17(4) . 6
Cl1 Nd1 Cl4 72.98(4) 5_658 6
Cl4 Nd1 Cl4 139.42(5) . 6
O1 Nd1 Cl2 70.60(11) . .
O2 Nd1 Cl2 151.24(14) . .
Cl1 Nd1 Cl2 80.20(3) . .
Cl1 Nd1 Cl2 80.20(3) 5_658 .
Cl4 Nd1 Cl2 96.87(3) . .
Cl4 Nd1 Cl2 96.87(3) 6 .
O1 Nd1 Cl3 64.32(10) . .
O2 Nd1 Cl3 73.84(13) . .
Cl1 Nd1 Cl3 132.18(3) . .
Cl1 Nd1 Cl3 132.18(3) 5_658 .
Cl4 Nd1 Cl3 71.64(3) . .
Cl4 Nd1 Cl3 71.64(3) 6 .
Cl2 Nd1 Cl3 134.92(5) . .
O1 Nd1 Nd2 33.94(6) . 5_557
O2 Nd1 Nd2 114.27(11) . 5_557
Cl1 Nd1 Nd2 166.60(2) . 5_557
Cl1 Nd1 Nd2 114.34(3) 5_658 5_557
Cl4 Nd1 Nd2 98.33(3) . 5_557
Cl4 Nd1 Nd2 43.48(2) 6 5_557
Cl2 Nd1 Nd2 90.99(4) . 5_557
Cl3 Nd1 Nd2 50.26(3) . 5_557
O1 Nd1 Nd2 33.94(5) . .
O2 Nd1 Nd2 114.27(11) . .
Cl1 Nd1 Nd2 114.34(3) . .
Cl1 Nd1 Nd2 166.60(2) 5_658 .
Cl4 Nd1 Nd2 43.48(2) . .
Cl4 Nd1 Nd2 98.33(3) 6 .
Cl2 Nd1 Nd2 90.99(4) . .
Cl3 Nd1 Nd2 50.26(3) . .
Nd2 Nd1 Nd2 55.301(9) 5_557 .
O1 Nd2 O1 79.87(16) . 5_557
O1 Nd2 N1 86.37(13) . .
O1 Nd2 N1 138.66(13) 5_557 .
O1 Nd2 N1 138.66(13) . 2_557
O1 Nd2 N1 86.37(13) 5_557 2_557
N1 Nd2 N1 126.72(19) . 2_557
O1 Nd2 N2 140.06(8) . .
O1 Nd2 N2 140.06(8) 5_557 .
N1 Nd2 N2 63.36(9) . .
N1 Nd2 N2 63.36(10) 2_557 .
O1 Nd2 Cl4 74.69(9) . .
O1 Nd2 Cl4 133.58(10) 5_557 .
N1 Nd2 Cl4 77.81(10) . .
N1 Nd2 Cl4 87.85(10) 2_557 .
N2 Nd2 Cl4 73.90(2) . .
O1 Nd2 Cl4 133.58(10) . 2_557
O1 Nd2 Cl4 74.69(9) 5_557 2_557
N1 Nd2 Cl4 87.85(10) . 2_557
N1 Nd2 Cl4 77.81(10) 2_557 2_557
N2 Nd2 Cl4 73.90(2) . 2_557
Cl4 Nd2 Cl4 147.80(5) . 2_557
O1 Nd2 Cl3 64.54(10) . 5_557
O1 Nd2 Cl3 60.67(9) 5_557 5_557
N1 Nd2 Cl3 78.19(9) . 5_557
N1 Nd2 Cl3 137.95(10) 2_557 5_557
N2 Nd2 Cl3 126.855(18) . 5_557
Cl4 Nd2 Cl3 133.47(4) . 5_557
Cl4 Nd2 Cl3 69.19(4) 2_557 5_557
O1 Nd2 Cl3 60.67(9) . .
O1 Nd2 Cl3 64.54(10) 5_557 .
N1 Nd2 Cl3 137.95(10) . .
N1 Nd2 Cl3 78.19(9) 2_557 .
N2 Nd2 Cl3 126.855(18) . .
Cl4 Nd2 Cl3 69.19(4) . .
Cl4 Nd2 Cl3 133.47(4) 2_557 .
Cl3 Nd2 Cl3 106.29(4) 5_557 .
O1 Nd2 Nd2 39.94(8) . 5_557
O1 Nd2 Nd2 39.94(8) 5_557 5_557
N1 Nd2 Nd2 116.64(9) . 5_557
N1 Nd2 Nd2 116.64(10) 2_557 5_557
N2 Nd2 Nd2 180.0 . 5_557
Cl4 Nd2 Nd2 106.10(2) . 5_557
Cl4 Nd2 Nd2 106.10(2) 2_557 5_557
Cl3 Nd2 Nd2 53.145(18) 5_557 5_557
Cl3 Nd2 Nd2 53.145(18) . 5_557
O1 Nd2 Nd1 33.35(9) . .
O1 Nd2 Nd1 97.10(9) 5_557 .
N1 Nd2 Nd1 91.97(10) . .
N1 Nd2 Nd1 112.44(9) 2_557 .
N2 Nd2 Nd1 117.650(5) . .
Cl4 Nd2 Nd1 44.25(2) . .
Cl4 Nd2 Nd1 166.81(3) 2_557 .
Cl3 Nd2 Nd1 97.87(3) 5_557 .
Cl3 Nd2 Nd1 46.09(3) . .
Nd2 Nd2 Nd1 62.350(5) 5_557 .
O1 Nd2 Nd1 97.10(9) . 5_557
O1 Nd2 Nd1 33.35(9) 5_557 5_557
N1 Nd2 Nd1 112.44(9) . 5_557
N1 Nd2 Nd1 91.97(10) 2_557 5_557
N2 Nd2 Nd1 117.650(5) . 5_557
Cl4 Nd2 Nd1 166.81(3) . 5_557
Cl4 Nd2 Nd1 44.25(2) 2_557 5_557
Cl3 Nd2 Nd1 46.09(3) 5_557 5_557
Cl3 Nd2 Nd1 97.87(3) . 5_557
Nd2 Nd2 Nd1 62.350(5) 5_557 5_557
Nd1 Nd2 Nd1 124.699(9) . 5_557
Nd1 Cl3 Nd2 83.65(3) . 5_557
Nd1 Cl3 Nd2 83.65(3) . .
Nd2 Cl3 Nd2 73.71(4) 5_557 .
Nd2 Cl4 Nd1 92.27(3) . .
Nd1 Cl1 Nd1 105.69(6) 5_658 .
Nd1 O1 Nd2 112.71(12) . 5_557
Nd1 O1 Nd2 112.71(12) . .
Nd2 O1 Nd2 100.13(16) 5_557 .
C1 N1 C5 117.8(4) . .
C1 N1 Nd2 120.8(3) . .
C5 N1 Nd2 120.9(3) . .
C6 N2 C6 118.4(6) 2_557 .
C6 N2 Nd2 120.8(3) 2_557 .
C6 N2 Nd2 120.8(3) . .
N1 C1 C2 123.2(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 118.4(6) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 120.1(6) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 119.3(6) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 121.3(5) . .
N1 C5 C6 117.6(4) . .
C4 C5 C6 121.0(5) . .
N2 C6 C7 121.8(5) . .
N2 C6 C5 116.8(4) . .
C7 C6 C5 121.4(5) . .
C8 C7 C6 118.9(6) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C7 120.2(9) 2_557 .
C7 C8 H8 119.9 2_557 .
C7 C8 H8 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.428(4) .
Nd1 O2 2.489(5) .
Nd1 Cl1 2.8213(11) .
Nd1 Cl1 2.8213(11) 5_658
Nd1 Cl4 2.8449(12) .
Nd1 Cl4 2.8450(12) 6
Nd1 Cl2 2.8576(18) .
Nd1 Cl3 2.9529(16) .
Nd1 Nd2 4.0738(4) 5_557
Nd1 Nd2 4.0738(4) .
Nd2 O1 2.466(3) .
Nd2 O1 2.466(3) 5_557
Nd2 N1 2.577(4) .
Nd2 N1 2.577(4) 2_557
Nd2 N2 2.601(6) .
Nd2 Cl4 2.8054(12) .
Nd2 Cl4 2.8054(12) 2_557
Nd2 Cl3 3.1520(13) 5_557
Nd2 Cl3 3.1520(13) .
Nd2 Nd2 3.7811(6) 5_557
Nd2 Nd1 4.0738(4) 5_557
Cl3 Nd2 3.1520(13) 5_557
Cl1 Nd1 2.8213(11) 5_658
O1 Nd2 2.466(3) 5_557
N1 C1 1.331(7) .
N1 C5 1.350(6) .
N2 C6 1.345(6) 2_557
N2 C6 1.345(6) .
C1 C2 1.387(7) .
C1 H1 0.9300 .
C2 C3 1.354(10) .
C2 H2 0.9300 .
C3 C4 1.358(10) .
C3 H3 0.9300 .
C4 C5 1.395(7) .
C4 H4 0.9300 .
C5 C6 1.483(7) .
C6 C7 1.395(8) .
C7 C8 1.359(8) .
C7 H7 0.9300 .
C8 C7 1.359(9) 2_557
C8 H8 0.9300 .
