#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:36:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180400 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/69/7206961.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_7206961
loop_
_publ_author_name
'Sun, Hao-Ling'
'Wang, Xiang-Li'
'Jia, Li'
'Cao, Wei'
'Wang, Ke-Zhi'
'Du, Miao'
_publ_section_title
;
 Lanthanide-pyridyl-2,5-dicarboxylate N-oxide frameworks with rutile
 topology
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              512
_journal_paper_doi               10.1039/c1ce05698k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C9 H8 Eu N O8'
_chemical_formula_weight         410.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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                 96.7490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.78480(10)
_cell_length_b                   14.84350(10)
_cell_length_c                   8.42240(10)
_cell_measurement_reflns_used    4336
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.51
_cell_volume                     1214.80(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7902
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    5.199
_exptl_absorpt_correction_T_max  0.5094
_exptl_absorpt_correction_T_min  0.4229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0205
_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)+(0.0236P)²+0.4215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                2480
_reflns_number_total             2762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05698k.txt
_cod_data_source_block           Eu
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7206961
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
C1 C 0.2912(3) 0.2558(2) 0.2889(4) 0.0202(6) Uani 1 1 d .
C2 C 0.4299(3) 0.2929(2) 0.2542(4) 0.0197(6) Uani 1 1 d .
C3 C 0.5502(3) 0.2443(2) 0.2872(4) 0.0293(8) Uani 1 1 d .
H3 H 0.5457 0.1868 0.3301 0.035 Uiso 1 1 calc R
C4 C 0.6777(3) 0.2780(2) 0.2587(4) 0.0267(7) Uani 1 1 d .
H4 H 0.7572 0.2434 0.2776 0.032 Uiso 1 1 calc R
C5 C 0.6813(3) 0.3652(2) 0.2010(4) 0.0183(6) Uani 1 1 d .
C6 C 0.8116(3) 0.4140(2) 0.1695(3) 0.0168(6) Uani 1 1 d .
C7 C 0.5612(3) 0.4131(2) 0.1693(4) 0.0183(6) Uani 1 1 d .
H7 H 0.5648 0.4718 0.1315 0.022 Uiso 1 1 calc R
C8 C -0.0831(3) 0.4355(2) -0.2733(4) 0.0203(6) Uani 1 1 d .
C9 C -0.1761(5) 0.4690(3) -0.4147(5) 0.0552(13) Uani 1 1 d .
H9A H -0.1510 0.5295 -0.4389 0.083 Uiso 1 1 calc R
H9B H -0.2696 0.4679 -0.3909 0.083 Uiso 1 1 calc R
H9C H -0.1672 0.4310 -0.5052 0.083 Uiso 1 1 calc R
Eu1 Eu 0.113678(13) 0.386350(9) 0.002374(16) 0.01324(6) Uani 1 1 d .
N1 N 0.4377(2) 0.37726(15) 0.1915(3) 0.0159(5) Uani 1 1 d .
O1 O 0.3297(2) 0.42919(14) 0.1545(3) 0.0243(5) Uani 1 1 d .
O2 O 0.1845(2) 0.28770(16) 0.2179(3) 0.0324(6) Uani 1 1 d .
O3 O 0.2985(2) 0.19387(14) 0.3905(3) 0.0245(5) Uani 1 1 d .
O4 O 0.9193(2) 0.36828(14) 0.1672(3) 0.0244(5) Uani 1 1 d .
O5 O 0.7982(2) 0.49707(13) 0.1500(3) 0.0214(5) Uani 1 1 d .
O6 O -0.0017(2) 0.37291(14) -0.2875(3) 0.0283(5) Uani 1 1 d .
O7 O -0.0001(3) 0.24172(15) -0.0460(3) 0.0285(5) Uani 1 1 d D
H7A H 0.016(4) 0.208(2) -0.135(3) 0.056(9) Uiso 1 1 d D
H7B H -0.001(5) 0.203(2) 0.041(3) 0.056(9) Uiso 1 1 d D
O8 O -0.0885(2) 0.47167(13) -0.1369(2) 0.0183(4) 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'
Eu Eu -0.1578 3.6682 '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
O2 C1 O3 126.1(3) . .
O2 C1 C2 119.3(3) . .
O3 C1 C2 114.6(3) . .
N1 C2 C3 118.2(3) . .
N1 C2 C1 119.8(3) . .
C3 C2 C1 122.0(3) . .
C2 C3 C4 122.5(3) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C5 C4 C3 117.2(3) . .
C5 C4 H4 121.4 . .
C3 C4 H4 121.4 . .
C7 C5 C4 119.8(3) . .
C7 C5 C6 115.8(3) . .
C4 C5 C6 124.4(3) . .
O5 C6 O4 127.3(3) . .
O5 C6 C5 114.7(2) . .
O4 C6 C5 118.0(3) . .
N1 C7 C5 121.8(3) . .
N1 C7 H7 119.1 . .
C5 C7 H7 119.1 . .
O6 C8 O8 119.9(3) . .
O6 C8 C9 120.7(3) . .
O8 C8 C9 119.4(3) . .
O6 C8 Eu1 61.27(16) . .
O8 C8 Eu1 58.91(14) . .
C9 C8 Eu1 174.4(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O2 Eu1 O5 140.47(7) . 3_665
O2 Eu1 O8 102.47(8) . 3_565
O5 Eu1 O8 71.45(7) 3_665 3_565
O2 Eu1 O1 66.37(7) . .
O5 Eu1 O1 75.25(7) 3_665 .
O8 Eu1 O1 69.78(7) 3_565 .
O2 Eu1 O7 70.72(8) . .
O5 Eu1 O7 137.82(7) 3_665 .
O8 Eu1 O7 141.08(8) 3_565 .
O1 Eu1 O7 132.38(8) . .
O2 Eu1 O3 80.30(8) . 4_565
O5 Eu1 O3 79.33(7) 3_665 4_565
O8 Eu1 O3 136.52(7) 3_565 4_565
O1 Eu1 O3 72.12(7) . 4_565
O7 Eu1 O3 81.39(8) . 4_565
O2 Eu1 O4 71.41(7) . 1_455
O5 Eu1 O4 136.62(7) 3_665 1_455
O8 Eu1 O4 72.97(7) 3_565 1_455
O1 Eu1 O4 114.08(8) . 1_455
O7 Eu1 O4 68.55(8) . 1_455
O3 Eu1 O4 143.91(7) 4_565 1_455
O2 Eu1 O8 144.05(7) . .
O5 Eu1 O8 72.37(7) 3_665 .
O8 Eu1 O8 70.28(7) 3_565 .
O1 Eu1 O8 134.61(7) . .
O7 Eu1 O8 92.68(7) . .
O3 Eu1 O8 129.89(7) 4_565 .
O4 Eu1 O8 72.86(7) 1_455 .
O2 Eu1 O6 137.25(8) . .
O5 Eu1 O6 71.97(7) 3_665 .
O8 Eu1 O6 117.02(6) 3_565 .
O1 Eu1 O6 141.22(8) . .
O7 Eu1 O6 68.38(8) . .
O3 Eu1 O6 81.86(7) 4_565 .
O4 Eu1 O6 103.96(8) 1_455 .
O8 Eu1 O6 50.55(6) . .
O2 Eu1 C8 150.02(8) . .
O5 Eu1 C8 68.71(8) 3_665 .
O8 Eu1 C8 93.49(8) 3_565 .
O1 Eu1 C8 143.59(8) . .
O7 Eu1 C8 80.88(8) . .
O3 Eu1 C8 105.23(8) 4_565 .
O4 Eu1 C8 89.70(8) 1_455 .
O8 Eu1 C8 25.69(7) . .
O6 Eu1 C8 24.95(7) . .
O2 Eu1 Eu1 129.37(6) . 3_565
O5 Eu1 Eu1 67.70(5) 3_665 3_565
O8 Eu1 Eu1 35.96(5) 3_565 3_565
O1 Eu1 Eu1 103.36(5) . 3_565
O7 Eu1 Eu1 119.68(6) . 3_565
O3 Eu1 Eu1 146.58(5) 4_565 3_565
O4 Eu1 Eu1 68.94(5) 1_455 3_565
O8 Eu1 Eu1 34.32(4) . 3_565
O6 Eu1 Eu1 82.86(5) . 3_565
C8 Eu1 Eu1 58.29(6) . 3_565
O1 N1 C7 116.3(2) . .
O1 N1 C2 123.3(2) . .
C7 N1 C2 120.4(2) . .
N1 O1 Eu1 126.72(16) . .
C1 O2 Eu1 139.6(2) . .
C1 O3 Eu1 129.46(18) . 4_566
C6 O4 Eu1 130.28(19) . 1_655
C6 O5 Eu1 138.71(19) . 3_665
C8 O6 Eu1 93.78(18) . .
Eu1 O7 H7A 120(2) . .
Eu1 O7 H7B 117(2) . .
H7A O7 H7B 109(2) . .
C8 O8 Eu1 143.77(19) . 3_565
C8 O8 Eu1 95.40(17) . .
Eu1 O8 Eu1 109.72(7) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.234(4) .
C1 O3 1.253(4) .
C1 C2 1.524(4) .
C2 N1 1.364(4) .
C2 C3 1.381(4) .
C3 C4 1.391(4) .
C3 H3 0.9300 .
C4 C5 1.384(4) .
C4 H4 0.9300 .
C5 C7 1.373(4) .
C5 C6 1.517(4) .
C6 O5 1.249(3) .
C6 O4 1.256(3) .
C7 N1 1.353(4) .
C7 H7 0.9300 .
C8 O6 1.238(4) .
C8 O8 1.275(4) .
C8 C9 1.496(5) .
C8 Eu1 2.929(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
Eu1 O2 2.372(2) .
Eu1 O5 2.376(2) 3_665
Eu1 O8 2.419(2) 3_565
Eu1 O1 2.424(2) .
Eu1 O7 2.431(2) .
Eu1 O3 2.445(2) 4_565
Eu1 O4 2.497(2) 1_455
Eu1 O8 2.5195(19) .
Eu1 O6 2.574(2) .
Eu1 Eu1 4.0389(3) 3_565
N1 O1 1.316(3) .
O3 Eu1 2.445(2) 4_566
O4 Eu1 2.497(2) 1_655
O5 Eu1 2.376(2) 3_665
O7 H7A 0.930(18) .
O7 H7B 0.927(18) .
O8 Eu1 2.419(2) 3_565
