#------------------------------------------------------------------------------
#$Date: 2017-09-14 05:41:48 +0300 (Thu, 14 Sep 2017) $
#$Revision: 200872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/42/7044209.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_7044209
loop_
_publ_author_name
'gao, wei'
'liu, feng'
'zhang, bao ying'
'Zhang, Xiumei'
'liu, jie ping'
'Gao, En-Qing'
'Gao, Qingyu'
_publ_section_title
;
 2D carboxylate-bridged LnIII coordination polymers: displaying the slow
 magnetic relaxation and luminescent properties in detection of Fe3+,
 Cr2O72- and nitrobenzene
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03088F
_journal_year                    2017
_chemical_formula_sum            'C14 H14 N3 Nd O12'
_chemical_formula_weight         560.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-12 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.175(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9481(16)
_cell_length_b                   9.9518(12)
_cell_length_c                   17.4760(16)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1907.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_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_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.965
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0211P)²+0.9289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2812
_reflns_number_total             3356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03088f2.cif
_cod_data_source_block           4_CCDC4
_cod_database_code               7044209
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Nd1 Nd -0.50885(2) -0.04431(2) -0.64893(2) 0.01804(6) Uani 1 1 d . . .
O1 O -0.39869(19) -0.2362(2) -0.63900(14) 0.0217(5) Uani 1 1 d . . .
O2 O -0.4737(2) -0.4213(2) -0.72829(15) 0.0361(6) Uani 1 1 d . . .
O3 O -0.5073(2) -0.8324(2) -0.58607(15) 0.0290(5) Uani 1 1 d . . .
O4 O -0.4509(2) -0.8207(2) -0.43668(16) 0.0284(5) Uani 1 1 d . . .
O6 O -0.6544(2) -0.1964(2) -0.79016(16) 0.0392(6) Uani 1 1 d . . .
H6A H -0.7262 -0.1693 -0.8187 0.059 Uiso 1 1 d R U .
H6B H -0.6409 -0.2548 -0.8070 0.059 Uiso 1 1 d R U .
O7 O -0.2970(2) 0.0485(3) -0.5760(2) 0.0453(7) Uani 1 1 d . . .
O8 O -0.3132(2) -0.0416(2) -0.47212(16) 0.0348(6) Uani 1 1 d . . .
O9 O -0.7220(2) 0.0108(3) -0.71377(18) 0.0420(7) Uani 1 1 d . . .
H9A H -0.7636 -0.0600 -0.7326 0.063 Uiso 1 1 d R U .
H9B H -0.7192 0.0483 -0.6683 0.063 Uiso 1 1 d R U .
O10 O -0.1433(3) 0.0522(4) -0.4216(3) 0.1022(14) Uani 1 1 d . . .
O11 O -0.0582(14) -0.276(2) -0.4299(17) 0.068(5) Uani 0.5 1 d . . P
O11' O -0.058(2) -0.228(2) -0.4262(18) 0.086(7) Uani 0.5 1 d . . P
O12 O 0.1078(3) -0.3048(4) -0.2886(2) 0.0685(10) Uani 1 1 d . . .
O13 O 0.0955(3) -0.3181(4) -0.41787(19) 0.0651(10) Uani 1 1 d . . .
N1 N -0.0703(3) -0.2680(3) -0.1121(2) 0.0388(8) Uani 1 1 d . . .
H1 H -0.0255 -0.2305 -0.0541 0.047 Uiso 1 1 d R U .
N2 N -0.2477(3) 0.0207(3) -0.4879(3) 0.0442(8) Uani 1 1 d . . .
N3 N 0.0472(3) -0.2904(4) -0.3782(2) 0.0519(9) Uani 1 1 d . . .
C1 C -0.4184(3) -0.3599(3) -0.6479(2) 0.0205(7) Uani 1 1 d . . .
C2 C -0.3833(3) -0.4397(3) -0.5613(2) 0.0167(6) Uani 1 1 d . . .
C3 C -0.4276(3) -0.5686(3) -0.5728(2) 0.0177(6) Uani 1 1 d . . .
H3A H -0.4728 -0.6096 -0.6336 0.021 Uiso 1 1 calc R U .
C4 C -0.4046(3) -0.6369(3) -0.4935(2) 0.0165(6) Uani 1 1 d . . .
C5 C -0.3340(3) -0.5775(3) -0.4023(2) 0.0192(7) Uani 1 1 d . . .
H5B H -0.3187 -0.6235 -0.3494 0.023 Uiso 1 1 calc R U .
C6 C -0.2854(3) -0.4490(3) -0.3890(2) 0.0181(6) Uani 1 1 d . . .
C7 C -0.3111(3) -0.3809(3) -0.4691(2) 0.0189(6) Uani 1 1 d . . .
H7A H -0.2798 -0.2951 -0.4613 0.023 Uiso 1 1 calc R U .
C8 C -0.4578(3) -0.7734(3) -0.5063(2) 0.0187(7) Uani 1 1 d . . .
C9 C -0.2100(3) -0.3858(3) -0.2913(2) 0.0213(7) Uani 1 1 d . . .
C10 C -0.2263(3) -0.4166(4) -0.2226(2) 0.0392(10) Uani 1 1 d . . .
H10A H -0.2858 -0.4781 -0.2375 0.047 Uiso 1 1 calc R U .
C11 C -0.1548(4) -0.3566(5) -0.1330(3) 0.0486(11) Uani 1 1 d . . .
H11A H -0.1653 -0.3778 -0.0868 0.058 Uiso 1 1 calc R U .
C12 C -0.0499(3) -0.2331(4) -0.1748(2) 0.0307(8) Uani 1 1 d . . .
C13 C -0.1204(3) -0.2920(3) -0.2657(2) 0.0256(7) Uani 1 1 d . . .
H13A H -0.1079 -0.2688 -0.3105 0.031 Uiso 1 1 calc R U .
C14 C 0.0482(4) -0.1331(4) -0.1424(3) 0.0523(11) Uani 1 1 d . . .
H14A H 0.0710 -0.0890 -0.0844 0.078 Uiso 1 1 calc R U .
H14B H 0.0189 -0.0677 -0.1928 0.078 Uiso 1 1 calc R U .
H14C H 0.1179 -0.1783 -0.1291 0.078 Uiso 1 1 calc R U .
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'
Nd Nd -0.1943 3.0179 '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'
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
O4 Nd1 O2 163.72(9) 3_444 2_453
O4 Nd1 O3 98.78(7) 3_444 1_565
O2 Nd1 O3 85.73(7) 2_453 1_565
O4 Nd1 O1 83.78(7) 3_444 .
O2 Nd1 O1 100.49(8) 2_453 .
O3 Nd1 O1 148.83(8) 1_565 .
O4 Nd1 O9 74.10(8) 3_444 .
O2 Nd1 O9 92.77(9) 2_453 .
O3 Nd1 O9 71.51(8) 1_565 .
O1 Nd1 O9 137.66(8) . .
O4 Nd1 O6 85.06(8) 3_444 .
O2 Nd1 O6 81.50(8) 2_453 .
O3 Nd1 O6 139.58(8) 1_565 .
O1 Nd1 O6 71.50(7) . .
O9 Nd1 O6 71.01(8) . .
O4 Nd1 O7 123.51(8) 3_444 .
O2 Nd1 O7 72.72(9) 2_453 .
O3 Nd1 O7 76.78(8) 1_565 .
O1 Nd1 O7 76.07(8) . .
O9 Nd1 O7 146.02(8) . .
O6 Nd1 O7 133.61(8) . .
O4 Nd1 O8 74.39(8) 3_444 .
O2 Nd1 O8 121.85(9) 2_453 .
O3 Nd1 O8 74.58(8) 1_565 .
O1 Nd1 O8 76.31(7) . .
O9 Nd1 O8 128.70(8) . .
O6 Nd1 O8 143.37(8) . .
O7 Nd1 O8 49.82(8) . .
O4 Nd1 N2 99.08(9) 3_444 .
O2 Nd1 N2 97.20(10) 2_453 .
O3 Nd1 N2 73.40(8) 1_565 .
O1 Nd1 N2 75.52(8) . .
O9 Nd1 N2 142.59(9) . .
O6 Nd1 N2 146.11(8) . .
O7 Nd1 N2 24.94(9) . .
O8 Nd1 N2 24.90(8) . .
C1 O1 Nd1 134.1(2) . .
C1 O2 Nd1 156.0(2) . 2_443
C8 O3 Nd1 140.50(19) . 1_545
C8 O4 Nd1 159.9(2) . 3_444
Nd1 O6 H6A 109.5 . .
Nd1 O6 H6B 128.7 . .
H6A O6 H6B 121.8 . .
N2 O7 Nd1 96.8(2) . .
N2 O8 Nd1 96.7(2) . .
Nd1 O9 H9A 109.5 . .
Nd1 O9 H9B 108.4 . .
H9A O9 H9B 110.6 . .
C11 N1 C12 123.2(3) . .
C11 N1 H1 118.4 . .
C12 N1 H1 118.4 . .
O10 N2 O8 121.3(4) . .
O10 N2 O7 122.1(4) . .
O8 N2 O7 116.6(3) . .
O10 N2 Nd1 177.1(3) . .
O8 N2 Nd1 58.41(16) . .
O7 N2 Nd1 58.27(17) . .
O11 N3 O12 122.6(12) . .
O11 N3 O13 116.6(13) . .
O12 N3 O13 119.3(3) . .
O11 N3 O11' 21(2) . .
O12 N3 O11' 118.7(12) . .
O13 N3 O11' 121.2(12) . .
O1 C1 O2 123.4(3) . .
O1 C1 C2 119.1(3) . .
O2 C1 C2 117.4(3) . .
C3 C2 C7 119.7(3) . .
C3 C2 C1 120.5(3) . .
C7 C2 C1 119.7(3) . .
C2 C3 C4 120.1(3) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.0(3) . .
C5 C4 C8 119.6(3) . .
C3 C4 C8 120.4(3) . .
C4 C5 C6 120.6(3) . .
C4 C5 H5B 119.7 . .
C6 C5 H5B 119.7 . .
C7 C6 C5 118.8(3) . .
C7 C6 C9 120.8(3) . .
C5 C6 C9 120.3(3) . .
C6 C7 C2 120.8(3) . .
C6 C7 H7A 119.6 . .
C2 C7 H7A 119.6 . .
O4 C8 O3 124.3(3) . .
O4 C8 C4 117.5(3) . .
O3 C8 C4 118.2(3) . .
C10 C9 C13 117.7(3) . .
C10 C9 C6 121.6(3) . .
C13 C9 C6 120.7(3) . .
C11 C10 C9 120.0(3) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
N1 C11 C10 119.9(3) . .
N1 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
N1 C12 C13 118.2(3) . .
N1 C12 C14 118.1(3) . .
C13 C12 C14 123.6(3) . .
C12 C13 C9 120.9(3) . .
C12 C13 H13A 119.5 . .
C9 C13 H13A 119.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.323(2) 3_444
Nd1 O2 2.349(2) 2_453
Nd1 O3 2.372(2) 1_565
Nd1 O1 2.389(2) .
Nd1 O9 2.502(2) .
Nd1 O6 2.512(2) .
Nd1 O7 2.560(3) .
Nd1 O8 2.563(2) .
Nd1 N2 2.989(3) .
O1 C1 1.250(4) .
O2 C1 1.265(3) .
O2 Nd1 2.349(2) 2_443
O3 C8 1.254(4) .
O3 Nd1 2.372(2) 1_545
O4 C8 1.251(4) .
O4 Nd1 2.323(2) 3_444
O6 H6A 0.8400 .
O6 H6B 0.7265 .
O7 N2 1.269(4) .
O8 N2 1.267(4) .
O9 H9A 0.8399 .
O9 H9B 0.8565 .
O10 N2 1.214(4) .
O11 N3 1.166(16) .
O11' N3 1.31(2) .
O12 N3 1.246(4) .
O13 N3 1.259(4) .
N1 C11 1.330(5) .
N1 C12 1.337(4) .
N1 H1 0.8800 .
C1 C2 1.498(4) .
C2 C3 1.383(4) .
C2 C7 1.396(4) .
C3 C4 1.392(4) .
C3 H3A 0.9300 .
C4 C5 1.385(4) .
C4 C8 1.497(4) .
C5 C6 1.398(4) .
C5 H5B 0.9300 .
C6 C7 1.388(4) .
C6 C9 1.482(4) .
C7 H7A 0.9300 .
C9 C10 1.387(4) .
C9 C13 1.394(4) .
C10 C11 1.369(5) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 C13 1.379(4) .
C12 C14 1.492(5) .
C13 H13A 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Nd1 O8 N2 O10 176.6(4) .
Nd1 O8 N2 O7 -3.2(3) .
Nd1 O7 N2 O10 -176.6(4) .
Nd1 O7 N2 O8 3.2(3) .
Nd1 O1 C1 O2 89.9(4) .
Nd1 O1 C1 C2 -85.6(3) .
Nd1 O2 C1 O1 92.7(5) 2_443
Nd1 O2 C1 C2 -91.7(5) 2_443
O1 C1 C2 C3 165.3(3) .
O2 C1 C2 C3 -10.5(4) .
O1 C1 C2 C7 -11.0(4) .
O2 C1 C2 C7 173.3(3) .
C7 C2 C3 C4 2.7(4) .
C1 C2 C3 C4 -173.5(3) .
C2 C3 C4 C5 -2.1(4) .
C2 C3 C4 C8 176.7(3) .
C3 C4 C5 C6 0.1(4) .
C8 C4 C5 C6 -178.7(3) .
C4 C5 C6 C7 1.2(4) .
C4 C5 C6 C9 179.9(3) .
C5 C6 C7 C2 -0.5(4) .
C9 C6 C7 C2 -179.2(3) .
C3 C2 C7 C6 -1.4(4) .
C1 C2 C7 C6 174.8(3) .
Nd1 O4 C8 O3 -17.4(8) 3_444
Nd1 O4 C8 C4 161.9(5) 3_444
Nd1 O3 C8 O4 -48.9(5) 1_545
Nd1 O3 C8 C4 131.8(3) 1_545
C5 C4 C8 O4 10.1(4) .
C3 C4 C8 O4 -168.7(3) .
C5 C4 C8 O3 -170.5(3) .
C3 C4 C8 O3 10.6(4) .
C7 C6 C9 C10 150.1(3) .
C5 C6 C9 C10 -28.6(5) .
C7 C6 C9 C13 -29.4(4) .
C5 C6 C9 C13 151.9(3) .
C13 C9 C10 C11 -0.7(6) .
C6 C9 C10 C11 179.8(4) .
C12 N1 C11 C10 -0.2(7) .
C9 C10 C11 N1 0.5(6) .
C11 N1 C12 C13 0.1(6) .
C11 N1 C12 C14 -179.6(4) .
N1 C12 C13 C9 -0.3(5) .
C14 C12 C13 C9 179.4(4) .
C10 C9 C13 C12 0.6(5) .
C6 C9 C13 C12 -179.9(3) .
