#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001688.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_7001688
loop_
_publ_author_name
'Liu, Cai-Ming'
'Xiong, Ming'
'Zhang, De-Qing'
'Du, Miao'
'Zhu, Dao-Ben'
_publ_section_title
;
 Two- and three-dimensional lanthanide--organic frameworks constructed
 using 1-hydro-6-oxopyridine-3-carboxylate and oxalate ligands
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5666
_journal_paper_doi               10.1039/b903613j
_journal_year                    2009
_chemical_formula_sum            'C8 H10 Eu N O10'
_chemical_formula_weight         432.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.56(3)
_cell_angle_beta                 104.79(3)
_cell_angle_gamma                101.47(3)
_cell_formula_units_Z            2
_cell_length_a                   8.222(2)
_cell_length_b                   8.698(2)
_cell_length_c                   10.157(2)
_cell_measurement_temperature    293(2)
_cell_volume                     611.7(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area dtetector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3449
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    5.180
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.451656
_exptl_absorpt_correction_type   'empirical(SADABS, Sheldrick 1996)'
_exptl_crystal_colour            P-1
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       TRICLINIC
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0202
_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)+(0.0157P)²+0.7271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                2108
_reflns_number_total             2149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903613j.txt
_cod_data_source_block           Eu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        611.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001688
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.39773(2) 0.835011(19) 0.639764(17) 0.02351(8) Uani 1 1 d . . .
C1 C 0.1527(5) 0.3744(5) -0.1958(4) 0.0325(8) Uani 1 1 d . . .
C2 C 0.1220(5) 0.5390(5) -0.1613(4) 0.0350(9) Uani 1 1 d . . .
H2A H 0.0621 0.5600 -0.2402 0.042 Uiso 1 1 calc R . .
C3 C 0.1801(5) 0.6654(5) -0.0132(4) 0.0300(8) Uani 1 1 d . . .
H3A H 0.1626 0.7734 0.0074 0.036 Uiso 1 1 calc R . .
C4 C 0.2665(5) 0.6358(4) 0.1099(4) 0.0255(7) Uani 1 1 d . . .
C5 C 0.2930(5) 0.4779(5) 0.0758(4) 0.0331(8) Uani 1 1 d . . .
H5A H 0.3473 0.4537 0.1544 0.040 Uiso 1 1 calc R . .
C6 C 0.3234(4) 0.7713(4) 0.2715(4) 0.0243(7) Uani 1 1 d . . .
C7 C 0.5536(5) 0.9369(4) 1.0019(4) 0.0243(7) Uani 1 1 d . . .
C8 C 0.4069(5) 0.4427(4) 0.4868(4) 0.0285(8) Uani 1 1 d . . .
N1 N 0.2408(5) 0.3556(4) -0.0721(4) 0.0357(8) Uani 1 1 d . . .
H1A H 0.2647 0.2595 -0.0894 0.043 Uiso 1 1 calc R . .
O1 O 0.1041(4) 0.2509(4) -0.3281(3) 0.0473(8) Uani 1 1 d . . .
O1W O 0.0807(4) 0.7253(5) 0.5820(4) 0.0562(9) Uani 1 1 d . . .
O2 O 0.3396(4) 0.7227(3) 0.3733(3) 0.0344(6) Uani 1 1 d . . .
O2W O 0.2752(4) 1.0320(4) 0.5695(3) 0.0372(6) Uani 1 1 d . . .
O3 O 0.3502(3) 0.9301(3) 0.2962(3) 0.0298(5) Uani 1 1 d . . .
O3W O 0.9747(5) 0.9217(7) 0.8454(5) 0.0936(16) Uani 1 1 d . . .
O4 O 0.5505(4) 0.8292(3) 0.8770(3) 0.0336(6) Uani 1 1 d . . .
O5 O 0.6336(4) 0.9517(3) 1.1314(3) 0.0324(6) Uani 1 1 d . . .
O6 O 0.3134(4) 0.5210(3) 0.5465(3) 0.0379(6) Uani 1 1 d . . .
O7 O 0.3646(3) 0.2792(3) 0.4057(3) 0.0329(6) Uani 1 1 d . . .
H2WA H 0.2172 1.1023 0.5946 0.039 Uiso 1 1 d R . .
H2WB H 0.2727 1.0259 0.4833 0.039 Uiso 1 1 d R . .
H1WA H 0.0189 0.7532 0.5190 0.039 Uiso 1 1 d R . .
H3WA H 0.8751 0.8102 0.7766 0.039 Uiso 1 1 d R . .
H1WB H -0.0249 0.6515 0.5364 0.039 Uiso 1 1 d R . .
H3WB H 0.8648 0.9109 0.8217 0.039 Uiso 1 1 d R . .
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'
Eu Eu -0.1578 3.6682 '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'
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
_geom_angle_publ_flag
O3 Eu1 O2 92.82(10) 2_676 . ?
O3 Eu1 O2W 76.30(10) 2_676 . ?
O2 Eu1 O2W 75.34(9) . . ?
O3 Eu1 O6 138.03(9) 2_676 . ?
O2 Eu1 O6 75.95(10) . . ?
O2W Eu1 O6 135.72(10) . . ?
O3 Eu1 O1W 148.56(10) 2_676 . ?
O2 Eu1 O1W 89.14(12) . . ?
O2W Eu1 O1W 73.88(11) . . ?
O6 Eu1 O1W 72.70(11) . . ?
O3 Eu1 O7 70.88(9) 2_676 2_666 ?
O2 Eu1 O7 73.26(10) . 2_666 ?
O2W Eu1 O7 132.66(9) . 2_666 ?
O6 Eu1 O7 67.15(9) . 2_666 ?
O1W Eu1 O7 138.90(11) . 2_666 ?
O3 Eu1 O4 87.82(10) 2_676 . ?
O2 Eu1 O4 146.32(9) . . ?
O2W Eu1 O4 136.86(9) . . ?
O6 Eu1 O4 81.21(10) . . ?
O1W Eu1 O4 107.39(11) . . ?
O7 Eu1 O4 75.21(9) 2_666 . ?
O3 Eu1 O5 83.69(10) 2_676 2_677 ?
O2 Eu1 O5 147.64(9) . 2_677 ?
O2W Eu1 O5 72.58(9) . 2_677 ?
O6 Eu1 O5 126.36(9) . 2_677 ?
O1W Eu1 O5 78.14(12) . 2_677 ?
O7 Eu1 O5 134.01(9) 2_666 2_677 ?
O4 Eu1 O5 65.91(8) . 2_677 ?
O1 C1 N1 119.8(4) . . ?
O1 C1 C2 124.7(4) . . ?
N1 C1 C2 115.5(3) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C6 120.9(3) . . ?
C3 C4 C6 121.2(3) . . ?
N1 C5 C4 120.3(4) . . ?
N1 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
O2 C6 O3 124.2(3) . . ?
O2 C6 C4 118.7(3) . . ?
O3 C6 C4 117.2(3) . . ?
O4 C7 O5 126.4(3) . . ?
O4 C7 C7 117.3(4) . 2_677 ?
O5 C7 C7 116.4(4) . 2_677 ?
O6 C8 O7 126.5(4) . . ?
O6 C8 C8 117.1(4) . 2_666 ?
O7 C8 C8 116.3(4) . 2_666 ?
C5 N1 C1 124.6(3) . . ?
C5 N1 H1A 117.7 . . ?
C1 N1 H1A 117.7 . . ?
Eu1 O1W H1WA 113.3 . . ?
Eu1 O1W H1WB 157.1 . . ?
H1WA O1W H1WB 70.4 . . ?
C6 O2 Eu1 141.0(2) . . ?
Eu1 O2W H2WA 142.3 . . ?
Eu1 O2W H2WB 115.8 . . ?
H2WA O2W H2WB 101.3 . . ?
C6 O3 Eu1 134.2(2) . 2_676 ?
H3WA O3W H3WB 54.7 . . ?
C7 O4 Eu1 120.5(2) . . ?
C7 O5 Eu1 119.7(2) . 2_677 ?
C8 O6 Eu1 118.4(2) . . ?
C8 O7 Eu1 117.3(2) . 2_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O3 2.346(3) 2_676 ?
Eu1 O2 2.373(3) . ?
Eu1 O2W 2.391(3) . ?
Eu1 O6 2.401(3) . ?
Eu1 O1W 2.419(3) . ?
Eu1 O7 2.429(3) 2_666 ?
Eu1 O4 2.441(3) . ?
Eu1 O5 2.470(3) 2_677 ?
C1 O1 1.252(5) . ?
C1 N1 1.368(5) . ?
C1 C2 1.428(5) . ?
C2 C3 1.362(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.414(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.359(5) . ?
C4 C6 1.485(5) . ?
C5 N1 1.355(5) . ?
C5 H5A 0.9300 . ?
C6 O2 1.247(4) . ?
C6 O3 1.266(4) . ?
C7 O4 1.245(4) . ?
C7 O5 1.254(4) . ?
C7 C7 1.544(7) 2_677 ?
C8 O6 1.246(4) . ?
C8 O7 1.257(4) . ?
C8 C8 1.545(8) 2_666 ?
N1 H1A 0.8600 . ?
O1W H1WA 0.8537 . ?
O1W H1WB 0.8520 . ?
O2W H2WA 0.8520 . ?
O2W H2WB 0.8511 . ?
O3 Eu1 2.346(3) 2_676 ?
O3W H3WA 0.9860 . ?
O3W H3WB 0.8495 . ?
O5 Eu1 2.470(2) 2_677 ?
O7 Eu1 2.429(3) 2_666 ?
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
O2W H2WA O1 0.85 1.80 2.642(4) 172.4 1_566
O2W H2WB O3 0.85 2.08 2.841(4) 148.6 .
O1W H1WA O1 0.85 1.93 2.745(4) 160.0 2_565
O3W H3WB O7 0.85 2.29 2.890(5) 128.1 2_666
