#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:27:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180506 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/75/7217551.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_7217551
loop_
_publ_author_name
'Xue, Jun-Hui'
'Hua, Xiao-Hui'
'Yang, Li-Min'
'Li, Wei-Hong'
'Xu, Yi-Zhuang'
'Zhao, Guo-Zhong'
'Zhang, Gao-Hui'
'Liu, Ke-Xin'
'Chen, Jia-Er'
'Wu, Jin-Guang'
_publ_section_title
;
 The coordination of lanthanide ions with picolinamide. The influence of
 different anions
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7711
_journal_paper_doi               10.1039/C4CE00606B
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 H22 N4 Nd O7,3(Cl)'
_chemical_formula_sum            'C12 H22 Cl3 N4 Nd O7'
_chemical_formula_weight         584.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.770(6)
_cell_length_b                   7.7390(15)
_cell_length_c                   19.629(4)
_cell_measurement_reflns_used    7253
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.0704
_cell_volume                     4235.8(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14524
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.869
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0262
_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)+(0.0224P)²+6.5470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                4675
_reflns_number_total             4833
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216637
_cod_data_source_file            c4ce00606b2.cif
_cod_data_source_block           mx1252
_cod_original_cell_volume        4235.8(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7217551
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.108134(5) 0.727539(17) 0.205955(7) 0.01894(5) Uani 1 1 d .
Cl2 Cl 0.06294(2) 0.21195(8) 0.06769(3) 0.02534(14) Uani 1 1 d .
Cl3 Cl 0.06264(3) 0.25268(8) 0.31168(4) 0.02622(14) Uani 1 1 d .
O2 O 0.06257(7) 0.7536(2) 0.08470(10) 0.0247(4) Uani 1 1 d .
O1 O 0.06183(7) 0.6934(2) 0.29168(9) 0.0242(4) Uani 1 1 d .
N3 N 0.14054(8) 0.5622(3) 0.10667(12) 0.0251(5) Uani 1 1 d .
N2 N 0.04428(9) 0.7090(3) 0.39630(13) 0.0272(5) Uani 1 1 d D
N1 N 0.13707(8) 0.8970(3) 0.32674(11) 0.0227(4) Uani 1 1 d .
C5 C 0.17423(10) 1.0060(4) 0.34227(15) 0.0272(6) Uani 1 1 d .
C12 C 0.07609(10) 0.7131(3) 0.03115(14) 0.0230(5) Uani 1 1 d .
N4 N 0.05193(10) 0.7584(4) -0.03209(13) 0.0316(6) Uani 1 1 d D
C7 C 0.12066(9) 0.6067(3) 0.03960(13) 0.0221(5) Uani 1 1 d .
C1 C 0.11440(9) 0.8628(3) 0.37763(13) 0.0205(5) Uani 1 1 d .
C2 C 0.12963(10) 0.9273(4) 0.44530(14) 0.0249(5) Uani 1 1 d .
C10 C 0.19853(11) 0.3945(4) 0.06595(16) 0.0312(6) Uani 1 1 d .
C6 C 0.07128(10) 0.7480(3) 0.35296(14) 0.0201(5) Uani 1 1 d .
C4 C 0.19127(10) 1.0780(4) 0.40833(15) 0.0282(6) Uani 1 1 d .
C8 C 0.13925(10) 0.5549(4) -0.01591(15) 0.0270(6) Uani 1 1 d .
C11 C 0.17822(10) 0.4556(4) 0.11850(16) 0.0291(6) Uani 1 1 d .
C9 C 0.17927(11) 0.4490(4) -0.00240(16) 0.0312(6) Uani 1 1 d .
C3 C 0.16961(10) 1.0349(4) 0.46099(15) 0.0285(6) Uani 1 1 d .
Cl1 Cl 0.24947(2) 0.96178(9) 0.14845(4) 0.02913(15) Uani 1 1 d .
O7 O 0.04592(7) 0.4940(2) 0.17387(10) 0.0231(4) Uani 1 1 d D
O6 O 0.05022(7) 0.9666(3) 0.19347(10) 0.0262(4) Uani 1 1 d D
O4 O 0.19890(7) 0.7306(3) 0.24053(12) 0.0290(4) Uani 1 1 d D
O5 O 0.14315(8) 0.9818(3) 0.15784(13) 0.0363(5) Uani 1 1 d D
O3 O 0.14135(8) 0.4680(3) 0.27461(13) 0.0369(5) Uani 1 1 d D
H11 H 0.1907(10) 0.420(4) 0.1643(14) 0.016(7) Uiso 1 1 d .
H4 H 0.2147(11) 1.162(4) 0.4127(15) 0.023(7) Uiso 1 1 d .
H8 H 0.1244(10) 0.583(4) -0.0605(16) 0.022(7) Uiso 1 1 d .
H2 H 0.1146(11) 0.895(4) 0.4816(16) 0.029(8) Uiso 1 1 d .
H3 H 0.1819(10) 1.081(4) 0.5076(15) 0.023(7) Uiso 1 1 d .
H14B H 0.2165(12) 0.771(4) 0.2165(18) 0.040(10) Uiso 1 1 d D
H24A H 0.0591(14) 0.735(4) -0.0716(13) 0.042(11) Uiso 1 1 d D
H10 H 0.2256(13) 0.311(4) 0.0783(18) 0.037(9) Uiso 1 1 d .
H14A H 0.2168(11) 0.676(4) 0.2734(14) 0.037(9) Uiso 1 1 d D
H9 H 0.1913(13) 0.415(5) -0.043(2) 0.054(11) Uiso 1 1 d .
H22B H 0.0517(14) 0.749(4) 0.4400(11) 0.043(11) Uiso 1 1 d D
H24B H 0.0241(9) 0.809(4) -0.0352(18) 0.040(10) Uiso 1 1 d D
H17A H 0.0422(14) 0.441(4) 0.2077(14) 0.051(12) Uiso 1 1 d D
H17B H 0.0472(13) 0.417(4) 0.1459(16) 0.046(11) Uiso 1 1 d D
H22A H 0.0177(9) 0.650(4) 0.3804(18) 0.047(10) Uiso 1 1 d D
H13A H 0.1676(9) 0.449(5) 0.3021(17) 0.056(12) Uiso 1 1 d D
H5 H 0.1912(11) 1.022(4) 0.3068(16) 0.034(9) Uiso 1 1 d .
H13B H 0.1223(12) 0.405(5) 0.288(2) 0.064(13) Uiso 1 1 d D
H16A H 0.0447(11) 1.027(3) 0.1582(12) 0.024(8) Uiso 1 1 d D
H16B H 0.0523(12) 1.030(4) 0.2276(13) 0.039(10) Uiso 1 1 d D
H15B H 0.1238(10) 1.050(4) 0.1332(16) 0.038(10) Uiso 1 1 d D
H15A H 0.1696(9) 0.998(5) 0.149(2) 0.065(13) Uiso 1 1 d 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
O1 Nd1 O2 115.92(7)
O1 Nd1 O6 70.98(7)
O2 Nd1 O6 69.57(7)
O1 Nd1 O3 74.69(7)
O2 Nd1 O3 130.12(7)
O6 Nd1 O3 145.60(7)
O1 Nd1 O5 134.06(7)
O2 Nd1 O5 74.60(7)
O6 Nd1 O5 72.34(7)
O3 Nd1 O5 134.98(7)
O1 Nd1 O7 67.23(6)
O2 Nd1 O7 68.56(7)
O6 Nd1 O7 95.33(7)
O3 Nd1 O7 73.05(7)
O5 Nd1 O7 143.15(7)
O1 Nd1 O4 121.75(7)
O2 Nd1 O4 122.32(7)
O6 Nd1 O4 130.39(7)
O3 Nd1 O4 68.11(7)
O5 Nd1 O4 66.97(7)
O7 Nd1 O4 134.28(7)
O1 Nd1 N1 62.33(6)
O2 Nd1 N1 143.99(6)
O6 Nd1 N1 76.90(7)
O3 Nd1 N1 85.45(8)
O5 Nd1 N1 83.21(8)
O7 Nd1 N1 128.75(7)
O4 Nd1 N1 71.37(7)
O1 Nd1 N3 143.85(7)
O2 Nd1 N3 61.81(7)
O6 Nd1 N3 129.35(7)
O3 Nd1 N3 81.48(8)
O5 Nd1 N3 81.76(8)
O7 Nd1 N3 80.12(7)
O4 Nd1 N3 71.28(7)
N1 Nd1 N3 142.64(7)
C12 O2 Nd1 126.90(18)
C6 O1 Nd1 127.92(17)
C11 N3 C7 117.3(2)
C11 N3 Nd1 125.47(19)
C7 N3 Nd1 116.68(17)
C5 N1 C1 117.4(2)
C5 N1 Nd1 124.89(18)
C1 N1 Nd1 117.54(16)
N1 C5 C4 123.1(3)
O2 C12 N4 121.8(3)
O2 C12 C7 118.7(2)
N4 C12 C7 119.4(2)
N3 C7 C8 122.8(3)
N3 C7 C12 113.3(2)
C8 C7 C12 123.9(2)
N1 C1 C2 123.0(2)
N1 C1 C6 112.9(2)
C2 C1 C6 124.2(2)
C1 C2 C3 118.5(3)
C9 C10 C11 118.4(3)
O1 C6 N2 121.6(3)
O1 C6 C1 118.6(2)
N2 C6 C1 119.8(2)
C3 C4 C5 119.0(3)
C9 C8 C7 119.0(3)
N3 C11 C10 123.6(3)
C8 C9 C10 118.8(3)
C4 C3 C2 118.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Nd1 O1 2.4043(19)
Nd1 O2 2.426(2)
Nd1 O6 2.4614(19)
Nd1 O3 2.475(2)
Nd1 O5 2.500(2)
Nd1 O7 2.5121(19)
Nd1 O4 2.531(2)
Nd1 N1 2.657(2)
Nd1 N3 2.683(2)
O2 C12 1.247(3)
O1 C6 1.240(3)
N3 C11 1.336(4)
N3 C7 1.345(3)
N2 C6 1.321(4)
N1 C5 1.337(3)
N1 C1 1.347(3)
C5 C4 1.385(4)
C12 N4 1.312(4)
C12 C7 1.499(4)
C7 C8 1.386(4)
C1 C2 1.385(4)
C1 C6 1.506(4)
C2 C3 1.392(4)
C10 C9 1.385(4)
C10 C11 1.388(4)
C4 C3 1.373(4)
C8 C9 1.385(4)
