#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/47/2234739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2234739
loop_
_publ_author_name
'Yin, Xia'
'Xiao, Tian-Tian'
'Fan, Jun'
'Zheng, Sheng-Run'
'Zhang, Wei-Guang'
_publ_section_title
;
 Poly[aqua(μ₃-5-azaniumylisophthalato)(μ-oxalato)neodymium(III)]
;
_journal_coeditor_code           NG5259
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m537
_journal_paper_doi               10.1107/S1600536812013554
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Nd (C8 H6 N O4) (C2 O4) (H2 O)]'
_chemical_formula_moiety         'C10 H8 N Nd O9'
_chemical_formula_sum            'C10 H8 N Nd O9'
_chemical_formula_weight         430.41
_chemical_name_systematic
;
Poly[aqua(μ₃-5-azaniumylisophthalato)(μ-oxalato)neodymium(III)]
;
_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                 117.810(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.047(4)
_cell_length_b                   9.592(2)
_cell_length_c                   13.670(3)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.30
_cell_volume                     2325.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5839
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    4.518
_exptl_absorpt_correction_T_max  0.5505
_exptl_absorpt_correction_T_min  0.3643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pale-purple
_exptl_crystal_density_diffrn    2.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                1792
_reflns_number_total             2104
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5259.cif
_cod_data_source_block           I
_cod_original_cell_volume        2325.0(9)
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234739
_cod_database_fobs_code          2234739
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.0410(3) 0.3120(5) 0.1508(3) 0.0193(10) Uani d . 1 1
C C2 -0.0121(3) 0.4328(4) 0.1225(4) 0.0191(10) Uani d . 1 1
C C3 -0.0873(3) 0.4068(5) 0.0894(3) 0.0202(10) Uani d . 1 1
H H3 -0.1043 0.3155 0.0846 0.024 Uiso calc R 1 1
C C4 -0.1372(2) 0.5164(4) 0.0632(3) 0.0172(10) Uani d . 1 1
C C5 -0.1136(2) 0.6520(4) 0.0653(3) 0.0184(10) Uani d . 1 1
H H5 -0.1480 0.7249 0.0465 0.022 Uiso calc R 1 1
C C6 -0.0386(2) 0.6794(4) 0.0956(3) 0.0154(9) Uani d . 1 1
C C7 0.0131(2) 0.5702(4) 0.1271(3) 0.0181(10) Uani d . 1 1
H H7 0.0639 0.5882 0.1511 0.022 Uiso calc R 1 1
C C8 -0.0168(3) 0.8255(5) 0.0841(4) 0.0200(10) Uani d . 1 1
C C9 0.2271(2) -0.2176(5) 0.1774(4) 0.0180(10) Uani d . 1 1
C C10 0.2346(2) -0.2223(5) 0.2950(4) 0.0191(10) Uani d . 1 1
N N1 -0.2164(2) 0.4895(4) 0.0294(3) 0.0238(9) Uani d . 1 1
H H1A -0.2248 0.3981 0.0228 0.036 Uiso calc R 1 1
H H1B -0.2448 0.5306 -0.0353 0.036 Uiso calc R 1 1
H H1C -0.2282 0.5235 0.0800 0.036 Uiso calc R 1 1
Nd Nd1 0.131834(12) 0.06274(2) 0.184227(18) 0.01456(9) Uani d . 1 1
O O1 0.01407(17) 0.1908(3) 0.1433(3) 0.0254(7) Uani d . 1 1
O O2 0.10891(17) 0.3304(3) 0.1781(2) 0.0278(8) Uani d . 1 1
O O3 -0.06874(17) 0.9033(3) 0.0145(2) 0.0203(7) Uani d . 1 1
O O4 0.05001(17) 0.8623(3) 0.1427(3) 0.0258(8) Uani d . 1 1
O O5 0.20791(17) -0.1221(3) 0.3242(2) 0.0232(7) Uani d . 1 1
O O6 0.19047(18) -0.1178(3) 0.1175(2) 0.0240(7) Uani d . 1 1
O O7 0.25959(17) -0.3114(3) 0.1530(2) 0.0264(8) Uani d . 1 1
O O8 0.26728(17) -0.3267(3) 0.3532(2) 0.0235(7) Uani d . 1 1
O O1W 0.10490(18) 0.0638(3) 0.3446(3) 0.0276(8) Uani d . 1 1
H H1W 0.1092 0.0089 0.3930 0.041 Uiso d R 1 1
H H2W 0.0717 0.1186 0.3396 0.041 Uiso d R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 C1 O1 . . 121.3(4)
O2 C1 C2 . . 120.9(4)
O1 C1 C2 . . 117.7(4)
C3 C2 C7 . . 120.1(4)
C3 C2 C1 . . 118.7(4)
C7 C2 C1 . . 121.2(4)
C4 C3 C2 . . 119.8(4)
C4 C3 H3 . . 120.1
C2 C3 H3 . . 120.1
C3 C4 C5 . . 120.9(4)
C3 C4 N1 . . 120.0(4)
C5 C4 N1 . . 119.1(4)
C4 C5 C6 . . 119.9(4)
C4 C5 H5 . . 120.0
C6 C5 H5 . . 120.0
C5 C6 C7 . . 119.7(4)
C5 C6 C8 . . 118.4(4)
C7 C6 C8 . . 121.7(4)
C6 C7 C2 . . 119.5(4)
C6 C7 H7 . . 120.2
C2 C7 H7 . . 120.2
O4 C8 O3 . . 124.9(4)
O4 C8 C6 . . 118.4(4)
O3 C8 C6 . . 116.7(4)
O7 C9 O6 . . 126.7(4)
O7 C9 C10 . . 116.8(4)
O6 C9 C10 . . 116.5(4)
O5 C10 O8 . . 125.7(4)
O5 C10 C9 . . 117.5(4)
O8 C10 C9 . . 116.8(4)
C4 N1 H1A . . 109.5
C4 N1 H1B . . 109.5
H1A N1 H1B . . 109.5
C4 N1 H1C . . 109.5
H1A N1 H1C . . 109.5
H1B N1 H1C . . 109.5
O4 Nd1 O3 1_545 5_565 84.35(10)
O4 Nd1 O1 1_545 . 82.57(10)
O3 Nd1 O1 5_565 . 74.75(10)
O4 Nd1 O1W 1_545 . 78.94(10)
O3 Nd1 O1W 5_565 . 140.51(11)
O1 Nd1 O1W . . 67.81(10)
O4 Nd1 O6 1_545 . 75.26(11)
O3 Nd1 O6 5_565 . 76.82(10)
O1 Nd1 O6 . . 145.34(10)
O1W Nd1 O6 . . 131.15(10)
O4 Nd1 O5 1_545 . 73.98(10)
O3 Nd1 O5 5_565 . 139.16(10)
O1 Nd1 O5 . . 133.70(10)
O1W Nd1 O5 . . 68.83(10)
O6 Nd1 O5 . . 64.51(9)
O4 Nd1 O8 1_545 4 143.36(10)
O3 Nd1 O8 5_565 4 76.48(10)
O1 Nd1 O8 . 4 120.75(10)
O1W Nd1 O8 . 4 134.10(10)
O6 Nd1 O8 . 4 70.15(10)
O5 Nd1 O8 . 4 100.92(10)
O4 Nd1 O7 1_545 4 141.60(10)
O3 Nd1 O7 5_565 4 133.95(10)
O1 Nd1 O7 . 4 107.11(10)
O1W Nd1 O7 . 4 71.34(10)
O6 Nd1 O7 . 4 106.82(10)
O5 Nd1 O7 . 4 72.95(10)
O8 Nd1 O7 4 4 63.03(10)
O4 Nd1 O2 1_545 . 133.39(10)
O3 Nd1 O2 5_565 . 80.76(9)
O1 Nd1 O2 . . 50.92(10)
O1W Nd1 O2 . . 85.21(10)
O6 Nd1 O2 . . 141.25(10)
O5 Nd1 O2 . . 138.60(9)
O8 Nd1 O2 4 . 74.13(10)
O7 Nd1 O2 4 . 68.31(10)
C1 O1 Nd1 . . 96.4(3)
C1 O2 Nd1 . . 91.2(3)
C8 O3 Nd1 . 5_565 137.1(3)
C8 O4 Nd1 . 1_565 141.5(3)
C10 O5 Nd1 . . 119.5(3)
C9 O6 Nd1 . . 121.7(3)
C9 O7 Nd1 . 4_545 116.4(3)
C10 O8 Nd1 . 4_545 115.8(3)
Nd1 O1W H1W . . 136.4
Nd1 O1W H2W . . 115.3
H1W O1W H2W . . 104.8
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O2 . 1.245(5)
C1 O1 . 1.265(5)
C1 C2 . 1.498(6)
C2 C3 . 1.379(6)
C2 C7 . 1.402(6)
C3 C4 . 1.379(6)
C3 H3 . 0.9300
C4 C5 . 1.380(6)
C4 N1 . 1.454(5)
C5 C6 . 1.387(6)
C5 H5 . 0.9300
C6 C7 . 1.392(6)
C6 C8 . 1.497(6)
C7 H7 . 0.9300
C8 O4 . 1.248(5)
C8 O3 . 1.274(5)
C9 O7 . 1.244(5)
C9 O6 . 1.252(5)
C9 C10 . 1.544(6)
C10 O5 . 1.253(5)
C10 O8 . 1.256(5)
N1 H1A . 0.8900
N1 H1B . 0.8900
N1 H1C . 0.8900
Nd1 O4 1_545 2.417(3)
Nd1 O3 5_565 2.425(3)
Nd1 O1 . 2.482(3)
Nd1 O1W . 2.491(3)
Nd1 O6 . 2.492(3)
Nd1 O5 . 2.532(3)
Nd1 O8 4 2.538(3)
Nd1 O7 4 2.575(3)
Nd1 O2 . 2.603(3)
O1W H1W . 0.8182
O1W H2W . 0.8249
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1B O5 8_455 0.89 1.91 2.795(5) 171.5 yes
N1 H1C O8 2_565 0.89 2.05 2.872(5) 154.1 yes
O1W H1W O3 2_545 0.82 2.06 2.812(4) 152.8 yes
O1W H2W O1 2 0.82 1.97 2.750(4) 158.5 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 C1 C2 C3 . . 178.0(4)
O1 C1 C2 C3 . . -0.4(6)
O2 C1 C2 C7 . . -0.7(7)
O1 C1 C2 C7 . . -179.0(4)
C7 C2 C3 C4 . . -1.5(7)
C1 C2 C3 C4 . . 179.8(4)
C2 C3 C4 C5 . . 2.7(7)
C2 C3 C4 N1 . . -179.3(4)
C3 C4 C5 C6 . . -1.0(6)
N1 C4 C5 C6 . . -178.9(4)
C4 C5 C6 C7 . . -2.1(6)
C4 C5 C6 C8 . . 172.9(4)
C5 C6 C7 C2 . . 3.3(6)
C8 C6 C7 C2 . . -171.5(4)
C3 C2 C7 C6 . . -1.5(7)
C1 C2 C7 C6 . . 177.2(4)
C5 C6 C8 O4 . . 156.3(4)
C7 C6 C8 O4 . . -28.9(6)
C5 C6 C8 O3 . . -23.5(6)
C7 C6 C8 O3 . . 151.4(4)
O7 C9 C10 O5 . . 173.9(4)
O6 C9 C10 O5 . . -4.4(6)
O7 C9 C10 O8 . . -6.0(6)
O6 C9 C10 O8 . . 175.8(4)
O2 C1 O1 Nd1 . . -3.5(4)
C2 C1 O1 Nd1 . . 174.9(3)
O4 Nd1 O1 C1 1_545 . -174.7(3)
O3 Nd1 O1 C1 5_565 . -88.6(3)
O1W Nd1 O1 C1 . . 104.3(3)
O6 Nd1 O1 C1 . . -124.5(3)
O5 Nd1 O1 C1 . . 125.9(2)
O8 Nd1 O1 C1 4 . -24.9(3)
O7 Nd1 O1 C1 4 . 43.4(3)
O2 Nd1 O1 C1 . . 1.8(2)
O1 C1 O2 Nd1 . . 3.3(4)
C2 C1 O2 Nd1 . . -175.0(4)
O4 Nd1 O2 C1 1_545 . 2.9(3)
O3 Nd1 O2 C1 5_565 . 76.0(3)
O1 Nd1 O2 C1 . . -1.9(2)
O1W Nd1 O2 C1 . . -67.0(3)
O6 Nd1 O2 C1 . . 131.1(3)
O5 Nd1 O2 C1 . . -117.0(3)
O8 Nd1 O2 C1 4 . 154.4(3)
O7 Nd1 O2 C1 4 . -138.8(3)
O4 C8 O3 Nd1 . 5_565 100.8(5)
C6 C8 O3 Nd1 . 5_565 -79.5(5)
O3 C8 O4 Nd1 . 1_565 2.2(8)
C6 C8 O4 Nd1 . 1_565 -177.5(3)
O8 C10 O5 Nd1 . . -173.2(3)
C9 C10 O5 Nd1 . . 7.0(5)
O4 Nd1 O5 C10 1_545 . 75.8(3)
O3 Nd1 O5 C10 5_565 . 15.1(4)
O1 Nd1 O5 C10 . . 138.4(3)
O1W Nd1 O5 C10 . . 159.9(3)
O6 Nd1 O5 C10 . . -5.2(3)
O8 Nd1 O5 C10 4 . -66.8(3)
O7 Nd1 O5 C10 4 . -124.0(3)
O2 Nd1 O5 C10 . . -145.2(3)
O7 C9 O6 Nd1 . . -178.6(3)
C10 C9 O6 Nd1 . . -0.6(5)
O4 Nd1 O6 C9 1_545 . -76.3(3)
O3 Nd1 O6 C9 5_565 . -163.8(3)
O1 Nd1 O6 C9 . . -128.3(3)
O1W Nd1 O6 C9 . . -15.8(4)
O5 Nd1 O6 C9 . . 2.7(3)
O8 Nd1 O6 C9 4 . 116.0(3)
O7 Nd1 O6 C9 4 . 63.8(3)
O2 Nd1 O6 C9 . . 139.9(3)
O6 C9 O7 Nd1 . 4_545 156.9(4)
C10 C9 O7 Nd1 . 4_545 -21.2(5)
O5 C10 O8 Nd1 . 4_545 -149.6(4)
C9 C10 O8 Nd1 . 4_545 30.3(5)
