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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/24/1512444.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_1512444
loop_
_publ_author_name
'Amanda L. Ramireza'
'Karah E. Knopeb'
'Tanya T. Kelleya'
'Natalie E. Greiga'
'Jeffrey D. Einkaufa'
'Daniel T. de Lill'
_publ_section_title
;
 Structure and luminescence of a 2-dimensional 2,3-pyridinedicarboxylate
 coordination polymer constructed from lanthanide(III) dimers
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              46
_journal_page_last               51
_journal_paper_doi               10.1016/j.ica.2012.05.039
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C14 H9 N2 Nd O9'
_chemical_formula_weight         493.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.170(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8537(18)
_cell_length_b                   16.731(2)
_cell_length_c                   7.0837(10)
_cell_measurement_reflns_used    8024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.287
_cell_measurement_theta_min      8.436
_cell_volume                     1511.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22663
_diffrn_reflns_theta_full        30.66
_diffrn_reflns_theta_max         30.66
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    3.493
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0258
_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)+(0.0315P)²+1.3458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                4007
_reflns_number_total             4628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-46-51-2.cif
_cod_data_source_block           Nd
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512444
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.460034(10) 0.099474(7) 0.296636(18) 0.00817(5) Uani 1 1 d .
O2 O 0.48212(14) 0.14036(11) -0.0237(3) 0.0111(3) Uani 1 1 d .
O1 O 0.44011(16) 0.23268(11) 0.4096(3) 0.0148(4) Uani 1 1 d .
O3 O 0.61250(15) 0.02482(11) 0.2285(3) 0.0136(4) Uani 1 1 d .
O5 O 0.35254(15) -0.01625(11) 0.1369(3) 0.0117(4) Uani 1 1 d .
O4 O 0.55023(15) 0.06000(11) 0.6067(3) 0.0120(4) Uani 1 1 d .
N1 N 0.62958(17) 0.20457(13) 0.3095(3) 0.0103(4) Uani 1 1 d .
O6 O 0.32642(15) 0.08162(12) 0.4979(3) 0.0130(4) Uani 1 1 d .
O8 O -0.0339(3) 0.0194(2) 0.2554(4) 0.0566(10) Uani 1 1 d .
H8 H -0.0789 0.0059 0.3215 0.085 Uiso 1 1 calc R
C1 C 0.6000(2) 0.28107(15) 0.3228(3) 0.0106(5) Uani 1 1 d .
N2 N 0.26393(18) 0.14072(13) 0.1500(3) 0.0122(4) Uani 1 1 d .
O7 O 0.1649(2) 0.0452(2) 0.5324(4) 0.0570(10) Uani 1 1 d .
C7 C 0.4986(2) 0.20744(15) -0.0941(3) 0.0104(4) Uani 1 1 d .
C3 C 0.7601(2) 0.32994(16) 0.2268(4) 0.0122(5) Uani 1 1 d .
H014 H 0.8032 0.3715 0.1965 0.015 Uiso 1 1 calc R
C10 C 0.2326(2) 0.17067(18) -0.0238(4) 0.0172(5) Uani 1 1 d .
H015 H 0.2833 0.1895 -0.0957 0.021 Uiso 1 1 calc R
C6 C 0.3838(2) -0.07169(15) 0.2481(3) 0.0094(4) Uani 1 1 d .
C8 C 0.2283(2) 0.07751(18) 0.4432(4) 0.0169(5) Uani 1 1 d .
C2 C 0.6609(2) 0.34563(15) 0.2758(3) 0.0101(5) Uani 1 1 d .
O9 O -0.0343(2) 0.13253(18) 0.4207(5) 0.0475(8) Uani 1 1 d .
C5 C 0.7255(2) 0.19059(16) 0.2607(4) 0.0117(5) Uani 1 1 d .
H020 H 0.7472 0.1379 0.2512 0.014 Uiso 1 1 calc R
C9 C 0.1894(2) 0.11429(16) 0.2526(4) 0.0126(5) Uani 1 1 d .
C4 C 0.7940(2) 0.25141(16) 0.2238(4) 0.0136(5) Uani 1 1 d .
H022 H 0.8614 0.2395 0.1975 0.016 Uiso 1 1 calc R
C11 C 0.1280(2) 0.1748(2) -0.1009(4) 0.0231(6) Uani 1 1 d .
H023 H 0.1093 0.1954 -0.2223 0.028 Uiso 1 1 calc R
C12 C 0.0526(2) 0.1478(2) 0.0057(5) 0.0246(7) Uani 1 1 d .
H024 H -0.0180 0.1500 -0.0431 0.030 Uiso 1 1 calc R
C14 C 0.0001(3) 0.0906(2) 0.3052(5) 0.0265(7) Uani 1 1 d .
C13 C 0.0828(2) 0.11731(19) 0.1872(4) 0.0190(6) Uani 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'
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
O6 Nd1 O1 78.55(7) . .
O6 Nd1 O2 140.68(6) . .
O1 Nd1 O2 94.60(6) . .
O6 Nd1 O3 135.69(6) . .
O1 Nd1 O3 132.06(7) . .
O2 Nd1 O3 76.50(6) . .
O6 Nd1 O4 74.03(6) . .
O1 Nd1 O4 90.56(7) . .
O2 Nd1 O4 145.21(6) . .
O3 Nd1 O4 74.62(6) . .
O6 Nd1 O5 77.30(6) . .
O1 Nd1 O5 141.10(6) . .
O2 Nd1 O5 85.37(6) . .
O3 Nd1 O5 85.84(6) . .
O4 Nd1 O5 111.25(6) . .
O6 Nd1 N2 63.47(7) . .
O1 Nd1 N2 75.89(7) . .
O2 Nd1 N2 77.27(6) . .
O3 Nd1 N2 142.81(7) . .
O4 Nd1 N2 137.07(7) . .
O5 Nd1 N2 66.15(6) . .
O6 Nd1 O4 70.76(6) . 3_656
O1 Nd1 O4 143.77(6) . 3_656
O2 Nd1 O4 121.35(6) . 3_656
O3 Nd1 O4 67.43(6) . 3_656
O4 Nd1 O4 63.13(7) . 3_656
O5 Nd1 O4 48.60(6) . 3_656
N2 Nd1 O4 105.77(6) . 3_656
O6 Nd1 N1 132.60(6) . .
O1 Nd1 N1 61.20(7) . .
O2 Nd1 N1 70.75(6) . .
O3 Nd1 N1 71.56(7) . .
O4 Nd1 N1 81.96(6) . .
O5 Nd1 N1 150.10(6) . .
N2 Nd1 N1 122.69(7) . .
O4 Nd1 N1 131.41(6) 3_656 .
O6 Nd1 C6 72.71(7) . .
O1 Nd1 C6 150.59(7) . .
O2 Nd1 C6 103.56(6) . .
O3 Nd1 C6 75.43(7) . .
O4 Nd1 C6 87.54(7) . .
O5 Nd1 C6 23.97(6) . .
N2 Nd1 C6 85.67(7) . .
O4 Nd1 C6 24.64(6) 3_656 .
N1 Nd1 C6 146.94(7) . .
C7 O2 Nd1 132.03(16) . .
C7 O1 Nd1 130.33(17) 4_566 .
C6 O5 Nd1 99.77(15) . .
C6 O4 Nd1 152.21(17) 3_656 .
C6 O4 Nd1 89.75(15) 3_656 3_656
Nd1 O4 Nd1 116.87(7) . 3_656
C1 N1 C5 117.5(2) . .
C1 N1 Nd1 112.09(16) . .
C5 N1 Nd1 128.33(17) . .
C8 O6 Nd1 125.77(17) . .
N1 C1 C2 123.2(2) . .
N1 C1 C7 114.5(2) . 4_566
C2 C1 C7 122.1(2) . 4_566
C10 N2 C9 117.7(2) . .
C10 N2 Nd1 127.42(18) . .
C9 N2 Nd1 113.71(17) . .
O1 C7 O2 125.0(2) 4_565 .
O1 C7 C1 117.1(2) 4_565 4_565
O2 C7 C1 117.8(2) . 4_565
C4 C3 C2 118.9(2) . .
N2 C10 C11 122.9(3) . .
O5 C6 O4 121.9(2) . 3_656
O5 C6 C2 121.7(2) . 2_645
O4 C6 C2 116.3(2) 3_656 2_645
O5 C6 Nd1 56.26(13) . .
O4 C6 Nd1 65.61(13) 3_656 .
C2 C6 Nd1 176.32(18) 2_645 .
O7 C8 O6 124.5(3) . .
O7 C8 C9 118.4(3) . .
O6 C8 C9 117.0(2) . .
C3 C2 C1 118.2(2) . .
C3 C2 C6 119.8(2) . 2_655
C1 C2 C6 121.4(2) . 2_655
N1 C5 C4 123.0(2) . .
N2 C9 C13 123.0(3) . .
N2 C9 C8 115.9(2) . .
C13 C9 C8 121.0(2) . .
C3 C4 C5 118.9(2) . .
C12 C11 C10 118.8(3) . .
C11 C12 C13 119.4(3) . .
O9 C14 O8 125.4(3) . .
O9 C14 C13 123.4(3) . .
O8 C14 C13 111.0(3) . .
C9 C13 C12 118.1(3) . .
C9 C13 C14 122.7(3) . .
C12 C13 C14 119.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O6 2.3838(19) .
Nd1 O1 2.3924(19) .
Nd1 O2 2.4206(18) .
Nd1 O3 2.4226(19) .
Nd1 O4 2.4432(18) .
Nd1 O5 2.5589(18) .
Nd1 N2 2.694(2) .
Nd1 O4 2.7619(19) 3_656
Nd1 N1 2.793(2) .
Nd1 C6 3.033(3) .
O2 C7 1.257(3) .
O1 C7 1.255(3) 4_566
O5 C6 1.250(3) .
O4 C6 1.264(3) 3_656
O4 Nd1 2.7619(19) 3_656
N1 C1 1.342(3) .
N1 C5 1.342(3) .
O6 C8 1.274(3) .
O8 C14 1.302(5) .
C1 C2 1.399(4) .
C1 C7 1.508(4) 4_566
N2 C10 1.344(3) .
N2 C9 1.347(3) .
O7 C8 1.218(4) .
C7 O1 1.255(3) 4_565
C7 C1 1.508(4) 4_565
C3 C4 1.385(4) .
C3 C2 1.388(4) .
C10 C11 1.388(4) .
C6 O4 1.264(3) 3_656
C6 C2 1.499(4) 2_645
C8 C9 1.511(4) .
C2 C6 1.500(4) 2_655
O9 C14 1.203(5) .
C5 C4 1.391(4) .
C9 C13 1.391(4) .
C11 C12 1.378(4) .
C12 C13 1.393(4) .
C14 C13 1.501(4) .
