#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016432.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_7016432
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         '(Nd 3+). (C15 N3 H11). 3(Cl 1-). 1(H2 O)'
_chemical_formula_sum            'C15 H13 Cl3 N3 Nd O'
_chemical_formula_weight         501.88
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.5230(10)
_cell_angle_beta                 109.8560(10)
_cell_angle_gamma                112.8540(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7770(3)
_cell_length_b                   9.9885(3)
_cell_length_c                   10.2489(3)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.891
_cell_measurement_theta_min      2.47
_cell_volume                     841.44(5)
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            71980
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.6858
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical (SADABS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0302P)²+0.1242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                6007
_reflns_number_total             6395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10485c.txt
_cod_data_source_block           apc2142tercon
_cod_original_cell_volume        841.43(4)
_cod_database_code               7016432
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
Nd1 Nd 0.028606(9) 0.723683(9) 0.121762(8) 0.01952(3) Uani 1 1 d
Cl1 Cl 0.08448(6) 0.99570(5) 0.27625(5) 0.02940(8) Uani 1 1 d
Cl2 Cl -0.00875(7) 0.42944(5) 0.13866(5) 0.03624(11) Uani 1 1 d
Cl3 Cl -0.26014(6) 0.70982(6) -0.05988(6) 0.03886(11) Uani 1 1 d
N1 N 0.33469(19) 0.8026(2) 0.19050(17) 0.0294(3) Uani 1 1 d
N2 N 0.20590(17) 0.75024(16) 0.38801(14) 0.0216(2) Uani 1 1 d
N3 N -0.12462(18) 0.64219(17) 0.28812(16) 0.0255(3) Uani 1 1 d
C1 C 0.3963(3) 0.8295(3) 0.0907(2) 0.0378(4) Uani 1 1 d
C12 C -0.1147(3) 0.6621(3) 0.5261(2) 0.0346(4) Uani 1 1 d
C11 C -0.0397(2) 0.67336(19) 0.43074(18) 0.0245(3) Uani 1 1 d
C5 C 0.4385(2) 0.82822(19) 0.32621(19) 0.0243(3) Uani 1 1 d
C10 C 0.1367(2) 0.71778(19) 0.48241(18) 0.0238(3) Uani 1 1 d
C6 C 0.3668(2) 0.79225(18) 0.43293(18) 0.0233(3) Uani 1 1 d
C9 C 0.2262(3) 0.7230(2) 0.6235(2) 0.0318(4) Uani 1 1 d
C7 C 0.4626(2) 0.8008(2) 0.5732(2) 0.0312(4) Uani 1 1 d
C15 C -0.2868(2) 0.5893(2) 0.2392(2) 0.0324(4) Uani 1 1 d
C8 C 0.3900(3) 0.7642(2) 0.6681(2) 0.0340(4) Uani 1 1 d
C14 C -0.3694(3) 0.5702(3) 0.3279(3) 0.0372(4) Uani 1 1 d
C2 C 0.5601(3) 0.8812(3) 0.1214(3) 0.0407(5) Uani 1 1 d
C13 C -0.2813(3) 0.6103(3) 0.4732(3) 0.0396(5) Uani 1 1 d
C3 C 0.6659(3) 0.9104(3) 0.2609(3) 0.0384(4) Uani 1 1 d
O1 O 0.12132(19) 0.92129(17) -0.01114(17) 0.0308(3) Uani 1 1 d
C4 C 0.6051(2) 0.8845(2) 0.3642(2) 0.0329(4) Uani 1 1 d
H1 H 0.323(3) 0.811(3) -0.003(3) 0.041(7) Uiso 1 1 d
H2 H 0.601(4) 0.908(3) 0.051(3) 0.051(8) Uiso 1 1 d
H3 H 0.780(4) 0.947(3) 0.292(3) 0.049(8) Uiso 1 1 d
H4 H 0.673(3) 0.904(3) 0.461(3) 0.039(7) Uiso 1 1 d
H7 H 0.585(4) 0.835(3) 0.600(3) 0.044(7) Uiso 1 1 d
H8 H 0.456(3) 0.773(3) 0.757(3) 0.041(7) Uiso 1 1 d
H9 H 0.174(4) 0.696(3) 0.687(3) 0.041(7) Uiso 1 1 d
H12 H -0.054(4) 0.713(4) 0.623(4) 0.060(9) Uiso 1 1 d
H13 H -0.325(4) 0.610(3) 0.547(3) 0.049(8) Uiso 1 1 d
H14 H -0.480(4) 0.527(3) 0.293(3) 0.050(8) Uiso 1 1 d
H15 H -0.338(4) 0.572(3) 0.150(3) 0.041(8) Uiso 1 1 d
H1W H 0.060(4) 0.919(4) -0.089(4) 0.052(9) Uiso 1 1 d
H2W H 0.162(4) 1.007(4) 0.033(3) 0.046(8) 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'
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_3
O1 Nd1 N1 73.40(5) .
O1 Nd1 N3 144.87(5) .
N1 Nd1 N3 125.74(5) .
O1 Nd1 N2 121.60(5) .
N1 Nd1 N2 62.72(5) .
N3 Nd1 N2 63.32(5) .
O1 Nd1 Cl3 77.93(4) .
N1 Nd1 Cl3 149.79(4) .
N3 Nd1 Cl3 83.74(4) .
N2 Nd1 Cl3 144.49(3) .
O1 Nd1 Cl1 72.43(4) .
N1 Nd1 Cl1 93.35(4) .
N3 Nd1 Cl1 76.91(4) .
N2 Nd1 Cl1 73.69(3) .
Cl3 Nd1 Cl1 86.837(16) .
O1 Nd1 Cl2 141.08(4) .
N1 Nd1 Cl2 87.65(4) .
N3 Nd1 Cl2 73.46(4) .
N2 Nd1 Cl2 74.87(3) .
Cl3 Nd1 Cl2 109.606(17) .
Cl1 Nd1 Cl2 143.923(13) .
O1 Nd1 Cl2 73.20(4) 2_565
N1 Nd1 Cl2 80.90(4) 2_565
N3 Nd1 Cl2 133.57(3) 2_565
N2 Nd1 Cl2 130.05(3) 2_565
Cl3 Nd1 Cl2 81.956(18) 2_565
Cl1 Nd1 Cl2 145.354(14) 2_565
Cl2 Nd1 Cl2 70.376(14) 2_565
Nd1 Cl2 Nd1 109.624(14) 2_565
C5 N1 C1 117.88(17) .
C5 N1 Nd1 122.07(12) .
C1 N1 Nd1 119.89(13) .
C10 N2 C6 118.76(14) .
C10 N2 Nd1 120.20(11) .
C6 N2 Nd1 121.01(11) .
C15 N3 C11 117.82(16) .
C15 N3 Nd1 121.65(13) .
C11 N3 Nd1 119.81(11) .
N1 C1 C2 123.1(2) .
N1 C1 H1 117.4(18) .
C2 C1 H1 119.5(18) .
C13 C12 C11 119.3(2) .
C13 C12 H12 118(2) .
C11 C12 H12 121(2) .
N3 C11 C12 121.62(18) .
N3 C11 C10 117.40(15) .
C12 C11 C10 120.98(17) .
N1 C5 C4 121.55(18) .
N1 C5 C6 116.76(15) .
C4 C5 C6 121.69(17) .
N2 C10 C9 121.70(17) .
N2 C10 C11 117.68(15) .
C9 C10 C11 120.61(16) .
N2 C6 C7 122.00(17) .
N2 C6 C5 117.11(14) .
C7 C6 C5 120.89(16) .
C8 C9 C10 119.16(18) .
C8 C9 H9 120.8(18) .
C10 C9 H9 120.0(18) .
C8 C7 C6 118.82(18) .
C8 C7 H7 123.4(16) .
C6 C7 H7 117.8(17) .
N3 C15 C14 123.3(2) .
N3 C15 H15 117(2) .
C14 C15 H15 120(2) .
C9 C8 C7 119.53(18) .
C9 C8 H8 124.3(19) .
C7 C8 H8 116.1(19) .
C13 C14 C15 118.4(2) .
C13 C14 H14 119(2) .
C15 C14 H14 122(2) .
C3 C2 C1 118.7(2) .
C3 C2 H2 119.7(19) .
C1 C2 H2 121.2(19) .
C14 C13 C12 119.31(19) .
C14 C13 H13 126.0(18) .
C12 C13 H13 114.6(18) .
C4 C3 C2 118.94(19) .
C4 C3 H3 116.7(19) .
C2 C3 H3 124.3(19) .
Nd1 O1 H1W 121(2) .
Nd1 O1 H2W 116(2) .
H1W O1 H2W 105(3) .
C3 C4 C5 119.79(19) .
C3 C4 H4 121.9(18) .
C5 C4 H4 118.3(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.5388(14) .
Nd1 N1 2.5924(16) .
Nd1 N3 2.6116(15) .
Nd1 N2 2.6147(14) .
Nd1 Cl3 2.7459(5) .
Nd1 Cl1 2.7873(4) .
Nd1 Cl2 2.8444(5) .
Nd1 Cl2 2.8765(4) 2_565
Cl2 Nd1 2.8765(4) 2_565
N1 C5 1.347(2) .
N1 C1 1.349(3) .
N2 C10 1.350(2) .
N2 C6 1.351(2) .
N3 C15 1.346(2) .
N3 C11 1.351(2) .
C1 C2 1.385(3) .
C1 H1 0.94(3) .
C12 C13 1.384(3) .
C12 C11 1.394(3) .
C12 H12 0.94(3) .
C11 C10 1.483(3) .
C5 C4 1.394(2) .
C5 C6 1.485(3) .
C10 C9 1.398(2) .
C6 C7 1.398(2) .
C9 C8 1.380(3) .
C9 H9 0.95(3) .
C7 C8 1.381(3) .
C7 H7 1.03(3) .
C15 C14 1.386(3) .
C15 H15 0.85(3) .
C8 H8 0.90(3) .
C14 C13 1.374(4) .
C14 H14 0.91(3) .
C2 C3 1.376(4) .
C2 H2 0.95(3) .
C13 H13 0.99(3) .
C3 C4 1.376(3) .
C3 H3 0.95(3) .
O1 H1W 0.81(3) .
O1 H2W 0.81(3) .
C4 H4 0.94(3) .
