#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:20:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179964 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/58/7025868.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_7025868
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Kang, Wei'
'Huo, Li-Hua'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Rare-earth organic frameworks involving three types of architecture tuned
 by the lanthanide contraction effect: hydrothermal syntheses, structures
 and luminescence.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6276
_journal_page_last               6284
_journal_paper_doi               10.1039/c0dt00031k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C7 H8 N3 Nd O8, H2 O'
_chemical_formula_sum            'C7 H10 N3 Nd O9'
_chemical_formula_weight         424.42
_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                 105.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.015(4)
_cell_length_b                   10.644(2)
_cell_length_c                   12.892(3)
_cell_measurement_reflns_used    10121
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.28
_cell_volume                     2384.3(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11520
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.408
_exptl_absorpt_correction_T_max  0.5577
_exptl_absorpt_correction_T_min  0.4054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0215
_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)+(0.0231P)²+6.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                2542
_reflns_number_total             2730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00031k.txt
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7025868
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 0.754358(8) 0.492483(13) 0.706831(11) 0.01527(7) Uani 1 1 d .
O1W O 0.86144(12) 0.3348(2) 0.70092(17) 0.0254(4) Uani 1 1 d D
H1O1 H 0.8442(19) 0.2607(16) 0.687(3) 0.038 Uiso 1 1 d D
H1O2 H 0.8927(17) 0.352(3) 0.665(3) 0.038 Uiso 1 1 d D
O2W O 0.67743(13) 0.6592(2) 0.59256(17) 0.0280(5) Uani 1 1 d D
H2O1 H 0.686(2) 0.7378(12) 0.602(3) 0.042 Uiso 1 1 d D
H2O2 H 0.6429(17) 0.648(3) 0.5341(18) 0.042 Uiso 1 1 d D
O3W O 0.99471(17) 0.3681(3) 0.6197(2) 0.0514(7) Uani 1 1 d D
H3O1 H 1.0404(11) 0.357(5) 0.659(3) 0.077 Uiso 1 1 d D
H3O2 H 0.996(2) 0.374(5) 0.5544(12) 0.077 Uiso 1 1 d D
O1 O 0.71175(11) 0.2807(2) 0.73591(16) 0.0236(4) Uani 1 1 d .
O2 O 0.63046(12) 0.12042(19) 0.70386(17) 0.0246(4) Uani 1 1 d .
O3 O 0.82309(12) 0.5611(2) 0.57041(15) 0.0246(4) Uani 1 1 d .
O4 O 0.81353(12) 0.58182(19) 0.39521(14) 0.0216(4) Uani 1 1 d .
O5 O 0.70488(11) 0.3972(2) 0.52407(15) 0.0213(4) Uani 1 1 d .
O6 O 0.70291(11) 0.40657(19) 0.34971(15) 0.0199(4) Uani 1 1 d .
N1 N 0.60044(13) 0.4471(2) 0.67075(18) 0.0186(5) Uani 1 1 d .
N2 N 0.44655(13) 0.3793(2) 0.59521(19) 0.0227(5) Uani 1 1 d .
N3 N 0.47949(15) 0.1693(3) 0.6071(2) 0.0288(6) Uani 1 1 d .
H3A H 0.4317 0.1513 0.5810 0.035 Uiso 1 1 calc R
H3B H 0.5131 0.1102 0.6235 0.035 Uiso 1 1 calc R
C1 C 0.58018(15) 0.3264(3) 0.6622(2) 0.0162(5) Uani 1 1 d .
C2 C 0.50181(15) 0.2903(3) 0.6224(2) 0.0191(5) Uani 1 1 d .
C3 C 0.46847(19) 0.4985(3) 0.6099(3) 0.0240(7) Uani 1 1 d .
H3 H 0.4309 0.5608 0.5951 0.029 Uiso 1 1 calc R
C4 C 0.54501(17) 0.5342(3) 0.6464(2) 0.0216(6) Uani 1 1 d .
H4 H 0.5578 0.6190 0.6539 0.026 Uiso 1 1 calc R
C5 C 0.64477(15) 0.2359(3) 0.7022(2) 0.0175(5) Uani 1 1 d .
C6 C 0.79488(15) 0.5352(3) 0.4732(2) 0.0166(5) Uani 1 1 d .
C7 C 0.72870(15) 0.4366(3) 0.4473(2) 0.0166(5) 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
O1 Nd1 O2W 127.02(7) . .
O1 Nd1 O2 133.62(7) . 4_656
O2W Nd1 O2 98.61(7) . 4_656
O1 Nd1 O5 73.87(7) . .
O2W Nd1 O5 74.15(7) . .
O2 Nd1 O5 134.56(7) 4_656 .
O1 Nd1 O4 68.34(7) . 6_566
O2W Nd1 O4 145.88(7) . 6_566
O2 Nd1 O4 68.67(7) 4_656 6_566
O5 Nd1 O4 137.58(7) . 6_566
O1 Nd1 O6 95.19(7) . 6_566
O2W Nd1 O6 82.71(7) . 6_566
O2 Nd1 O6 81.43(7) 4_656 6_566
O5 Nd1 O6 139.03(7) . 6_566
O4 Nd1 O6 64.51(6) 6_566 6_566
O1 Nd1 O3 127.52(7) . .
O2W Nd1 O3 71.20(8) . .
O2 Nd1 O3 70.17(7) 4_656 .
O5 Nd1 O3 65.02(6) . .
O4 Nd1 O3 127.41(7) 6_566 .
O6 Nd1 O3 137.27(7) 6_566 .
O1 Nd1 O1W 70.80(7) . .
O2W Nd1 O1W 138.95(8) . .
O2 Nd1 O1W 80.26(7) 4_656 .
O5 Nd1 O1W 77.96(7) . .
O4 Nd1 O1W 72.11(7) 6_566 .
O6 Nd1 O1W 136.50(7) 6_566 .
O3 Nd1 O1W 69.94(7) . .
O1 Nd1 N1 61.08(7) . .
O2W Nd1 N1 69.07(7) . .
O2 Nd1 N1 149.16(7) 4_656 .
O5 Nd1 N1 71.02(7) . .
O4 Nd1 N1 105.19(7) 6_566 .
O6 Nd1 N1 69.27(7) 6_566 .
O3 Nd1 N1 126.74(7) . .
O1W Nd1 N1 127.95(7) . .
Nd1 O1W H1O1 112(2) . .
Nd1 O1W H1O2 119(2) . .
H1O1 O1W H1O2 110.2(17) . .
Nd1 O2W H2O1 125(2) . .
Nd1 O2W H2O2 126(2) . .
H2O1 O2W H2O2 108.7(16) . .
H3O1 O3W H3O2 108.8(17) . .
C5 O1 Nd1 127.36(18) . .
C5 O2 Nd1 113.08(17) . 4_646
C6 O3 Nd1 119.45(17) . .
C6 O4 Nd1 121.32(18) . 6_565
C7 O5 Nd1 119.85(17) . .
C7 O6 Nd1 120.87(17) . 6_565
C1 N1 C4 118.6(3) . .
C1 N1 Nd1 115.38(17) . .
C4 N1 Nd1 125.3(2) . .
C3 N2 C2 117.5(3) . .
C2 N3 H3A 120.0 . .
C2 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
N1 C1 C2 121.0(2) . .
N1 C1 C5 115.0(2) . .
C2 C1 C5 123.9(2) . .
N3 C2 N2 117.4(3) . .
N3 C2 C1 122.7(3) . .
N2 C2 C1 119.8(3) . .
N2 C3 C4 122.8(3) . .
N2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
N1 C4 C3 120.2(3) . .
N1 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
O2 C5 O1 123.1(3) . .
O2 C5 C1 119.5(2) . .
O1 C5 C1 117.4(2) . .
O4 C6 O3 126.6(3) . .
O4 C6 C7 116.8(2) . .
O3 C6 C7 116.6(2) . .
O5 C7 O6 126.3(3) . .
O5 C7 C6 117.4(2) . .
O6 C7 C6 116.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.442(2) .
Nd1 O2W 2.483(2) .
Nd1 O2 2.495(2) 4_656
Nd1 O5 2.503(2) .
Nd1 O4 2.5086(19) 6_566
Nd1 O6 2.511(2) 6_566
Nd1 O3 2.512(2) .
Nd1 O1W 2.573(2) .
Nd1 N1 2.731(2) .
O1W H1O1 0.85(3) .
O1W H1O2 0.84(3) .
O2W H2O1 0.85(3) .
O2W H2O2 0.84(3) .
O3W H3O1 0.85(3) .
O3W H3O2 0.85(3) .
O1 C5 1.263(3) .
O2 C5 1.257(3) .
O2 Nd1 2.495(2) 4_646
O3 C6 1.253(3) .
O4 C6 1.244(3) .
O4 Nd1 2.509(2) 6_565
O5 C7 1.250(3) .
O6 C7 1.262(3) .
O6 Nd1 2.5115(19) 6_565
N1 C1 1.331(4) .
N1 C4 1.338(4) .
N2 C3 1.328(4) .
N2 C2 1.352(4) .
N3 C2 1.348(4) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
C1 C2 1.422(4) .
C1 C5 1.494(4) .
C3 C4 1.387(4) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C6 C7 1.557(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1O1 O6 0.85(3) 1.98(3) 2.824(3) 176(4) 7_656
O1W H1O2 O3W 0.84(3) 2.08(3) 2.883(4) 161(4) .
O2W H2O1 O4 0.85(3) 1.921(13) 2.763(3) 169(3) 7_666
O2W H2O1 O1 0.85(3) 2.44(3) 2.867(3) 112(2) 4_656
O2W H2O2 N2 0.84(3) 2.01(3) 2.857(3) 174(4) 5_666
O3W H3O1 O1W 0.85(3) 2.18(3) 3.004(4) 162(4) 2_756
O3W H3O2 N3 0.85(3) 2.29(2) 3.105(4) 162(5) 7_656
N3 H3A O3 0.86 2.15 2.964(3) 157.7 3_445
N3 H3B O2 0.86 2.10 2.726(3) 129.4 .
N3 H3B O3W 0.86 2.60 3.218(5) 130.1 3_445
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
O2W Nd1 O1 C5 -5.3(3) .
O2 Nd1 O1 C5 162.5(2) 4_656
O5 Nd1 O1 C5 -60.3(2) .
O4 Nd1 O1 C5 139.4(2) 6_566
O6 Nd1 O1 C5 79.4(2) 6_566
O3 Nd1 O1 C5 -99.4(2) .
O1W Nd1 O1 C5 -142.9(2) .
N1 Nd1 O1 C5 16.6(2) .
O1 Nd1 O3 C6 53.5(2) .
O2W Nd1 O3 C6 -69.2(2) .
O2 Nd1 O3 C6 -176.1(2) 4_656
O5 Nd1 O3 C6 11.6(2) .
O4 Nd1 O3 C6 143.6(2) 6_566
O6 Nd1 O3 C6 -124.7(2) 6_566
O1W Nd1 O3 C6 97.3(2) .
N1 Nd1 O3 C6 -25.7(3) .
O1 Nd1 O5 C7 -155.3(2) .
O2W Nd1 O5 C7 67.5(2) .
O2 Nd1 O5 C7 -19.0(2) 4_656
O4 Nd1 O5 C7 -127.7(2) 6_566
O6 Nd1 O5 C7 125.6(2) 6_566
O3 Nd1 O5 C7 -8.7(2) .
O1W Nd1 O5 C7 -82.0(2) .
N1 Nd1 O5 C7 140.4(2) .
O1 Nd1 N1 C1 -15.87(17) .
O2W Nd1 N1 C1 145.5(2) .
O2 Nd1 N1 C1 -143.62(18) 4_656
O5 Nd1 N1 C1 65.76(18) .
O4 Nd1 N1 C1 -69.93(19) 6_566
O6 Nd1 N1 C1 -124.51(19) 6_566
O3 Nd1 N1 C1 101.26(19) .
O1W Nd1 N1 C1 9.0(2) .
O1 Nd1 N1 C4 174.1(2) .
O2W Nd1 N1 C4 -24.5(2) .
O2 Nd1 N1 C4 46.4(3) 4_656
O5 Nd1 N1 C4 -104.3(2) .
O4 Nd1 N1 C4 120.1(2) 6_566
O6 Nd1 N1 C4 65.5(2) 6_566
O3 Nd1 N1 C4 -68.8(2) .
O1W Nd1 N1 C4 -161.0(2) .
C4 N1 C1 C2 3.5(4) .
Nd1 N1 C1 C2 -167.25(19) .
C4 N1 C1 C5 -173.6(2) .
Nd1 N1 C1 C5 15.6(3) .
C3 N2 C2 N3 -179.8(3) .
C3 N2 C2 C1 -1.7(4) .
N1 C1 C2 N3 176.3(3) .
C5 C1 C2 N3 -6.8(4) .
N1 C1 C2 N2 -1.7(4) .
C5 C1 C2 N2 175.2(2) .
C2 N2 C3 C4 3.3(5) .
C1 N1 C4 C3 -2.0(4) .
Nd1 N1 C4 C3 167.7(2) .
N2 C3 C4 N1 -1.5(5) .
Nd1 O2 C5 O1 4.6(3) 4_646
Nd1 O2 C5 C1 -173.44(18) 4_646
Nd1 O1 C5 O2 166.66(19) .
Nd1 O1 C5 C1 -15.3(3) .
N1 C1 C5 O2 175.4(2) .
C2 C1 C5 O2 -1.6(4) .
N1 C1 C5 O1 -2.7(4) .
C2 C1 C5 O1 -179.7(2) .
Nd1 O4 C6 O3 176.6(2) 6_565
Nd1 O4 C6 C7 -4.7(3) 6_565
Nd1 O3 C6 O4 165.4(2) .
Nd1 O3 C6 C7 -13.2(3) .
Nd1 O5 C7 O6 -172.0(2) .
Nd1 O5 C7 C6 6.0(3) .
Nd1 O6 C7 O5 176.2(2) 6_565
Nd1 O6 C7 C6 -1.8(3) 6_565
O4 C6 C7 O5 -173.9(2) .
O3 C6 C7 O5 4.9(4) .
O4 C6 C7 O6 4.3(4) .
O3 C6 C7 O6 -176.9(2) .
