#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001689.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_7001689
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 Gd N O10'
_chemical_formula_weight         437.42
_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                112.59(2)
_cell_angle_beta                 104.52(3)
_cell_angle_gamma                101.54(3)
_cell_formula_units_Z            2
_cell_length_a                   8.222(2)
_cell_length_b                   8.668(4)
_cell_length_c                   10.103(3)
_cell_measurement_temperature    293(2)
_cell_volume                     607.1(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3682
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    5.515
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.540684
_exptl_absorpt_correction_type   'empirical(SADABS, Sheldrick 1996)'
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.105
_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     181
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0179
_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)+(0.0212P)²+0.5027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                2299
_reflns_number_total             2344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903613j.txt
_cod_data_source_block           Gd
_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_sg_symbol_H-M      P-1
_cod_database_code               7001689
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
Gd1 Gd 0.101621(17) 0.164998(16) -0.139896(13) 0.02088(7) Uani 1 1 d . . .
C1 C 0.3498(4) 0.6271(4) 0.6978(3) 0.0292(7) Uani 1 1 d . . .
C2 C 0.3803(4) 0.4611(5) 0.6620(4) 0.0322(7) Uani 1 1 d . . .
H2 H 0.4410 0.4398 0.7405 0.039 Uiso 1 1 calc R . .
C3 C 0.3206(4) 0.3352(4) 0.5136(3) 0.0265(6) Uani 1 1 d . . .
H3 H 0.3373 0.2264 0.4923 0.032 Uiso 1 1 calc R . .
C4 C 0.2340(4) 0.3648(4) 0.3909(3) 0.0228(6) Uani 1 1 d . . .
C5 C 0.2077(4) 0.5234(4) 0.4249(4) 0.0306(7) Uani 1 1 d . . .
H5 H 0.1535 0.5477 0.3461 0.037 Uiso 1 1 calc R . .
C6 C 0.1755(4) 0.2281(4) 0.2286(3) 0.0224(6) Uani 1 1 d . . .
C7 C 0.0932(4) 0.5579(4) 0.0133(3) 0.0256(6) Uani 1 1 d . . .
C8 C 0.0528(4) -0.0640(4) -0.4984(3) 0.0211(6) Uani 1 1 d . . .
N1 N 0.2603(4) 0.6460(4) 0.5735(3) 0.0328(6) Uani 1 1 d . . .
H1A H 0.2211 0.7397 0.5895 0.039 Uiso 1 1 d R . .
O1 O 0.1598(3) 0.2770(3) 0.1264(2) 0.0310(5) Uani 1 1 d . . .
O1W O 0.4183(3) 0.2758(4) -0.0802(4) 0.0488(7) Uani 1 1 d . . .
H1WB H 0.4469 0.2026 -0.1637 0.073 Uiso 1 1 d R . .
H1WA H 0.4729 0.3969 -0.0099 0.073 Uiso 1 1 d R . .
O2 O 0.1491(3) 0.0690(3) 0.2036(2) 0.0265(4) Uani 1 1 d . . .
O2W O 0.2232(3) -0.0323(3) -0.0697(3) 0.0329(5) Uani 1 1 d . . .
H2WB H 0.2789 -0.0880 -0.1027 0.049 Uiso 1 1 d R . .
H2WA H 0.2008 -0.0414 0.0096 0.049 Uiso 1 1 d R . .
O3 O 0.3982(3) 0.7502(3) 0.8300(3) 0.0425(6) Uani 1 1 d . . .
O3W O 0.4700(4) 0.9185(7) 0.3443(5) 0.0911(14) Uani 1 1 d . . .
H3WB H 0.3584 0.8659 0.2747 0.137 Uiso 1 1 d R . .
H3WA H 0.5341 0.8671 0.3025 0.137 Uiso 1 1 d R . .
O4 O 0.1865(3) 0.4789(3) -0.0480(3) 0.0351(5) Uani 1 1 d . . .
O5 O 0.1343(3) -0.0471(3) -0.3677(2) 0.0300(5) Uani 1 1 d . . .
O6 O -0.0505(3) 0.1714(3) -0.3764(2) 0.0309(5) Uani 1 1 d . . .
O7 O -0.1350(3) 0.2786(3) -0.0933(2) 0.0299(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'
Gd Gd -0.1653 3.9035 '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
O2 Gd1 O1 92.99(9) 2 . ?
O2 Gd1 O2W 76.38(8) 2 . ?
O1 Gd1 O2W 75.18(8) . . ?
O2 Gd1 O4 138.21(8) 2 . ?
O1 Gd1 O4 76.31(8) . . ?
O2W Gd1 O4 135.78(9) . . ?
O2 Gd1 O1W 148.72(9) 2 . ?
O1 Gd1 O1W 88.42(10) . . ?
O2W Gd1 O1W 73.80(9) . . ?
O4 Gd1 O1W 72.32(10) . . ?
O2 Gd1 O7 70.66(8) 2 . ?
O1 Gd1 O7 73.32(8) . . ?
O2W Gd1 O7 132.41(8) . . ?
O4 Gd1 O7 67.57(8) . . ?
O1W Gd1 O7 138.73(9) . . ?
O2 Gd1 O6 87.63(9) 2 . ?
O1 Gd1 O6 146.28(8) . . ?
O2W Gd1 O6 137.04(8) . . ?
O4 Gd1 O6 80.91(9) . . ?
O1W Gd1 O6 108.01(9) . . ?
O7 Gd1 O6 75.15(8) . . ?
O2 Gd1 O5 83.86(9) 2 . ?
O1 Gd1 O5 147.36(7) . . ?
O2W Gd1 O5 72.51(8) . . ?
O4 Gd1 O5 125.90(8) . . ?
O1W Gd1 O5 78.42(10) . . ?
O7 Gd1 O5 134.27(8) . . ?
O6 Gd1 O5 66.23(7) . . ?
O3 C1 N1 119.7(3) . . ?
O3 C1 C2 124.8(3) . . ?
N1 C1 C2 115.4(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C6 120.7(3) . . ?
C3 C4 C6 121.1(3) . . ?
N1 C5 C4 120.0(3) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
O1 C6 O2 124.1(3) . . ?
O1 C6 C4 118.5(3) . . ?
O2 C6 C4 117.4(3) . . ?
O4 C7 O7 126.5(3) . 2_565 ?
O4 C7 C7 116.8(3) . 2_565 ?
O7 C7 C7 116.7(3) 2_565 2_565 ?
O6 C8 O5 126.7(3) 2_554 . ?
O6 C8 C8 117.3(3) 2_554 2_554 ?
O5 C8 C8 116.0(3) . 2_554 ?
C5 N1 C1 124.6(3) . . ?
C5 N1 H1A 115.8 . . ?
C1 N1 H1A 119.2 . . ?
C6 O1 Gd1 141.0(2) . . ?
Gd1 O1W H1WB 109.0 . . ?
Gd1 O1W H1WA 114.3 . . ?
H1WB O1W H1WA 130.5 . . ?
C6 O2 Gd1 133.97(19) . 2 ?
Gd1 O2W H2WB 131.4 . . ?
Gd1 O2W H2WA 113.6 . . ?
H2WB O2W H2WA 115.1 . . ?
H3WB O3W H3WA 106.5 . . ?
C7 O4 Gd1 118.0(2) . . ?
C8 O5 Gd1 119.79(18) . . ?
C8 O6 Gd1 120.40(18) 2_554 . ?
C7 O7 Gd1 117.2(2) 2_565 . ?
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
Gd1 O2 2.332(2) 2 ?
Gd1 O1 2.361(2) . ?
Gd1 O2W 2.385(2) . ?
Gd1 O4 2.393(3) . ?
Gd1 O1W 2.415(3) . ?
Gd1 O7 2.418(2) . ?
Gd1 O6 2.430(2) . ?
Gd1 O5 2.451(2) . ?
C1 O3 1.245(4) . ?
C1 N1 1.373(4) . ?
C1 C2 1.433(5) . ?
C2 C3 1.356(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.359(4) . ?
C4 C6 1.486(4) . ?
C5 N1 1.355(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.246(4) . ?
C6 O2 1.264(4) . ?
C7 O4 1.250(4) . ?
C7 O7 1.251(4) 2_565 ?
C7 C7 1.550(6) 2_565 ?
C8 O6 1.242(4) 2_554 ?
C8 O5 1.257(4) . ?
C8 C8 1.545(5) 2_554 ?
N1 H1A 0.9056 . ?
O1W H1WB 0.9577 . ?
O1W H1WA 0.9414 . ?
O2 Gd1 2.332(2) 2 ?
O2W H2WB 0.7719 . ?
O2W H2WA 0.8945 . ?
O3W H3WB 0.8987 . ?
O3W H3WA 0.8457 . ?
O6 C8 1.242(4) 2_554 ?
O7 C7 1.251(4) 2_565 ?
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
N1 H1A O5 0.91 2.04 2.950(4) 178.3 1_566
O1W H1WB O3W 0.96 2.08 3.032(5) 170.7 2_665
O2W H2WB O3 0.77 1.88 2.645(3) 170.1 1_544
O2W H2WA O2 0.89 2.02 2.821(3) 148.7 .
O3W H3WB O7 0.90 1.98 2.868(5) 168.1 2_565
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C1 C2 C3 179.5(3) . . . . ?
N1 C1 C2 C3 -0.5(5) . . . . ?
C1 C2 C3 C4 2.4(5) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C2 C3 C4 C6 177.6(3) . . . . ?
C3 C4 C5 N1 -1.6(5) . . . . ?
C6 C4 C5 N1 179.4(3) . . . . ?
C5 C4 C6 O1 24.3(4) . . . . ?
C3 C4 C6 O1 -154.6(3) . . . . ?
C5 C4 C6 O2 -157.4(3) . . . . ?
C3 C4 C6 O2 23.6(4) . . . . ?
C4 C5 N1 C1 3.7(5) . . . . ?
O3 C1 N1 C5 177.5(3) . . . . ?
C2 C1 N1 C5 -2.5(5) . . . . ?
O2 C6 O1 Gd1 -4.4(5) . . . . ?
C4 C6 O1 Gd1 173.6(2) . . . . ?
O2 Gd1 O1 C6 49.8(3) 2 . . . ?
O2W Gd1 O1 C6 -25.3(3) . . . . ?
O4 Gd1 O1 C6 -171.1(3) . . . . ?
O1W Gd1 O1 C6 -98.9(3) . . . . ?
O7 Gd1 O1 C6 118.6(3) . . . . ?
O6 Gd1 O1 C6 140.0(3) . . . . ?
O5 Gd1 O1 C6 -33.5(4) . . . . ?
O1 C6 O2 Gd1 -87.7(4) . . . 2 ?
C4 C6 O2 Gd1 94.2(3) . . . 2 ?
O7 C7 O4 Gd1 165.1(2) 2_565 . . . ?
C7 C7 O4 Gd1 -15.3(4) 2_565 . . . ?
O2 Gd1 O4 C7 17.8(3) 2 . . . ?
O1 Gd1 O4 C7 -61.1(2) . . . . ?
O2W Gd1 O4 C7 -112.2(2) . . . . ?
O1W Gd1 O4 C7 -153.9(3) . . . . ?
O7 Gd1 O4 C7 16.2(2) . . . . ?
O6 Gd1 O4 C7 93.8(2) . . . . ?
O5 Gd1 O4 C7 145.5(2) . . . . ?
O6 C8 O5 Gd1 -176.4(2) 2_554 . . . ?
C8 C8 O5 Gd1 4.4(4) 2_554 . . . ?
O2 Gd1 O5 C8 85.8(2) 2 . . . ?
O1 Gd1 O5 C8 171.7(2) . . . . ?
O2W Gd1 O5 C8 163.4(2) . . . . ?
O4 Gd1 O5 C8 -62.2(3) . . . . ?
O1W Gd1 O5 C8 -120.1(2) . . . . ?
O7 Gd1 O5 C8 30.6(3) . . . . ?
O6 Gd1 O5 C8 -4.3(2) . . . . ?
O2 Gd1 O6 C8 -80.4(2) 2 . . 2_554 ?
O1 Gd1 O6 C8 -172.3(2) . . . 2_554 ?
O2W Gd1 O6 C8 -13.4(3) . . . 2_554 ?
O4 Gd1 O6 C8 139.9(2) . . . 2_554 ?
O1W Gd1 O6 C8 72.0(2) . . . 2_554 ?
O7 Gd1 O6 C8 -151.0(2) . . . 2_554 ?
O5 Gd1 O6 C8 3.9(2) . . . 2_554 ?
O2 Gd1 O7 C7 165.2(2) 2 . . 2_565 ?
O1 Gd1 O7 C7 65.8(2) . . . 2_565 ?
O2W Gd1 O7 C7 116.4(2) . . . 2_565 ?
O4 Gd1 O7 C7 -15.9(2) . . . 2_565 ?
O1W Gd1 O7 C7 -1.5(3) . . . 2_565 ?
O6 Gd1 O7 C7 -102.0(2) . . . 2_565 ?
O5 Gd1 O7 C7 -134.8(2) . . . 2_565 ?
