#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207394.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_7207394
loop_
_publ_author_name
'Dai, Jing-Wei'
'Tong, Ming-Liang'
_publ_section_title
;
 Alkali--lanthanide heterometallic coordination polymers based on
 2,2′-bipyridine-6,6′-dicarboxylate: synthesis, structure,
 and luminescent properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              2124
_journal_paper_doi               10.1039/c2ce05828f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C24 H12 Eu N4 Na O8'
_chemical_formula_weight         659.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8209(3)
_cell_length_b                   13.7896(5)
_cell_length_c                   18.6855(6)
_cell_measurement_reflns_used    10729
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.83
_cell_measurement_theta_min      6.35
_cell_volume                     2272.84(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω 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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12219
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.840
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0213
_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)+(0.0403P)²+0.3984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                2194
_reflns_number_total             2465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce05828f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_Hall     '-P 2ab 2ac '
_cod_original_sg_symbol_H-M      'Pccn '
_cod_database_code               7207394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
Eu1 Eu 0.2500 0.2500 0.057042(6) 0.02111(8) Uani 1 2 d S
Na1 Na 0.7500 0.2500 0.32244(8) 0.0341(3) Uani 1 2 d S
O1 O 0.41364(14) 0.29706(10) 0.14986(7) 0.0338(3) Uani 1 1 d .
O2 O 0.5732(2) 0.26456(12) 0.23823(11) 0.0565(5) Uani 1 1 d .
O3 O 0.05514(19) 0.24121(9) -0.03031(10) 0.0348(4) Uani 1 1 d .
O4 O -0.07895(15) 0.16164(11) -0.11281(7) 0.0422(3) Uani 1 1 d .
N1 N 0.39828(14) 0.11210(10) 0.11141(7) 0.0238(3) Uani 1 1 d .
N2 N 0.21180(17) 0.08335(11) 0.00342(8) 0.0236(3) Uani 1 1 d .
C1 C 0.47910(19) 0.13278(13) 0.17041(9) 0.0274(3) Uani 1 1 d .
C2 C 0.5492(2) 0.06058(15) 0.21031(11) 0.0382(4) Uani 1 1 d .
H2 H 0.6023 0.0759 0.2518 0.046 Uiso 1 1 calc R
C3 C 0.5386(2) -0.03431(16) 0.18727(10) 0.0415(5) Uani 1 1 d .
H3 H 0.5846 -0.0837 0.2133 0.050 Uiso 1 1 calc R
C4 C 0.4593(2) -0.05554(14) 0.12530(10) 0.0335(4) Uani 1 1 d .
H4 H 0.4540 -0.1188 0.1083 0.040 Uiso 1 1 calc R
C5 C 0.38761(17) 0.01957(12) 0.08884(9) 0.0242(3) Uani 1 1 d .
C6 C 0.2930(2) 0.00538(12) 0.02352(9) 0.0238(3) Uani 1 1 d .
C7 C 0.2850(2) -0.08184(14) -0.01388(11) 0.0300(4) Uani 1 1 d .
H7 H 0.3423 -0.1351 0.0004 0.036 Uiso 1 1 calc R
C8 C 0.1900(2) -0.08769(15) -0.07276(10) 0.0353(4) Uani 1 1 d .
H8 H 0.1846 -0.1448 -0.0991 0.042 Uiso 1 1 calc R
C9 C 0.10304(19) -0.00828(14) -0.09223(9) 0.0326(4) Uani 1 1 d .
H9 H 0.0371 -0.0117 -0.1310 0.039 Uiso 1 1 calc R
C10 C 0.11653(18) 0.07616(14) -0.05281(8) 0.0256(4) Uani 1 1 d .
C11 C 0.4899(4) 0.23983(14) 0.18884(10) 0.0307(5) Uani 1 1 d .
C12 C 0.0225(2) 0.16659(14) -0.06786(9) 0.0290(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'
Na Na 0.0362 0.0249 '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
O1 Eu1 O1 84.76(6) . 2
O1 Eu1 O3 165.31(5) . .
O1 Eu1 O3 92.79(6) 2 .
O1 Eu1 O3 92.79(6) . 2
O1 Eu1 O3 165.31(5) 2 2
O3 Eu1 O3 93.10(9) . 2
O1 Eu1 N1 79.21(4) . 2
O1 Eu1 N1 65.92(4) 2 2
O3 Eu1 N1 86.56(5) . 2
O3 Eu1 N1 127.89(4) 2 2
O1 Eu1 N1 65.92(4) . .
O1 Eu1 N1 79.21(4) 2 .
O3 Eu1 N1 127.89(4) . .
O3 Eu1 N1 86.56(5) 2 .
N1 Eu1 N1 132.49(6) 2 .
O1 Eu1 N2 128.73(5) . .
O1 Eu1 N2 87.68(5) 2 .
O3 Eu1 N2 65.46(4) . .
O3 Eu1 N2 82.56(5) 2 .
N1 Eu1 N2 140.86(4) 2 .
N1 Eu1 N2 62.84(4) . .
O1 Eu1 N2 87.68(5) . 2
O1 Eu1 N2 128.73(5) 2 2
O3 Eu1 N2 82.56(5) . 2
O3 Eu1 N2 65.46(4) 2 2
N1 Eu1 N2 62.84(4) 2 2
N1 Eu1 N2 140.86(4) . 2
N2 Eu1 N2 133.33(6) . 2
O1 Eu1 C11 80.13(6) . 2
O1 Eu1 C11 18.54(5) 2 2
O3 Eu1 C11 92.97(7) . 2
O3 Eu1 C11 172.07(6) 2 2
N1 Eu1 C11 47.50(5) 2 2
N1 Eu1 C11 93.73(5) . 2
N2 Eu1 C11 104.63(5) . 2
N2 Eu1 C11 110.35(5) 2 2
O2 Na1 O2 89.95(13) . 2_655
O2 Na1 O4 87.70(7) . 8_656
O2 Na1 O4 142.10(6) 2_655 8_656
O2 Na1 O4 142.10(6) . 7_666
O2 Na1 O4 87.70(7) 2_655 7_666
O4 Na1 O4 116.08(9) 8_656 7_666
C11 O1 Eu1 125.36(13) . .
C11 O2 Na1 157.84(16) . .
C12 O3 Eu1 125.58(12) . .
C12 O4 Na1 144.36(14) . 7_465
C1 N1 C5 119.67(14) . .
C1 N1 Eu1 116.47(11) . .
C5 N1 Eu1 123.50(10) . .
C6 N2 C10 119.36(15) . .
C6 N2 Eu1 122.99(11) . .
C10 N2 Eu1 117.28(12) . .
N1 C1 C2 121.63(17) . .
N1 C1 C11 115.20(16) . .
C2 C1 C11 123.16(17) . .
C3 C2 C1 118.81(17) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.69(18) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C5 118.81(18) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 121.32(15) . .
N1 C5 C6 114.81(14) . .
C4 C5 C6 123.87(16) . .
N2 C6 C7 121.55(16) . .
N2 C6 C5 114.93(14) . .
C7 C6 C5 123.51(16) . .
C8 C7 C6 118.64(18) . .
C8 C7 H7 120.7 . .
C6 C7 H7 120.7 . .
C9 C8 C7 119.83(18) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C10 C9 C8 118.55(16) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
N2 C10 C9 122.03(17) . .
N2 C10 C12 115.00(16) . .
C9 C10 C12 122.95(15) . .
O2 C11 O1 125.22(19) . .
O2 C11 C1 118.54(19) . .
O1 C11 C1 116.21(18) . .
O4 C12 O3 125.72(18) . .
O4 C12 C10 118.49(17) . .
O3 C12 C10 115.77(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O1 2.3480(12) .
Eu1 O1 2.3480(12) 2
Eu1 O3 2.3735(17) .
Eu1 O3 2.3735(17) 2
Eu1 N1 2.5217(13) 2
Eu1 N1 2.5217(13) .
Eu1 N2 2.5295(15) .
Eu1 N2 2.5295(15) 2
Eu1 C11 3.250(2) 2
Na1 O2 2.224(2) .
Na1 O2 2.224(2) 2_655
Na1 O4 2.2859(15) 8_656
Na1 O4 2.2859(15) 7_666
O1 C11 1.267(3) .
O2 C11 1.228(3) .
O3 C12 1.278(2) .
O4 C12 1.229(2) .
O4 Na1 2.2859(15) 7_465
N1 C1 1.343(2) .
N1 C5 1.347(2) .
N2 C6 1.345(2) .
N2 C10 1.349(2) .
C1 C2 1.389(3) .
C1 C11 1.519(3) .
C2 C3 1.381(3) .
C2 H2 0.9300 .
C3 C4 1.384(3) .
C3 H3 0.9300 .
C4 C5 1.392(2) .
C4 H4 0.9300 .
C5 C6 1.491(2) .
C6 C7 1.393(2) .
C7 C8 1.386(3) .
C7 H7 0.9300 .
C8 C9 1.386(3) .
C8 H8 0.9300 .
C9 C10 1.383(3) .
C9 H9 0.9300 .
C10 C12 1.524(3) .
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
O1 Eu1 O1 C11 74.47(18) 2
O3 Eu1 O1 C11 155.4(2) .
O3 Eu1 O1 C11 -91.01(18) 2
N1 Eu1 O1 C11 140.92(18) 2
N1 Eu1 O1 C11 -6.04(18) .
N2 Eu1 O1 C11 -8.3(2) .
N2 Eu1 O1 C11 -156.30(18) 2
C11 Eu1 O1 C11 92.59(19) 2
O2 Na1 O2 C11 68.8(5) 2_655
O4 Na1 O2 C11 -73.4(6) 8_656
O4 Na1 O2 C11 155.0(5) 7_666
O1 Eu1 O3 C12 -171.07(16) .
O1 Eu1 O3 C12 -91.13(17) 2
O3 Eu1 O3 C12 75.41(16) 2
N1 Eu1 O3 C12 -156.79(17) 2
N1 Eu1 O3 C12 -12.6(2) .
N2 Eu1 O3 C12 -4.96(16) .
N2 Eu1 O3 C12 140.16(18) 2
C11 Eu1 O3 C12 -109.69(17) 2
O1 Eu1 N1 C1 8.06(11) .
O1 Eu1 N1 C1 -80.98(11) 2
O3 Eu1 N1 C1 -166.08(11) .
O3 Eu1 N1 C1 102.67(12) 2
N1 Eu1 N1 C1 -38.52(10) 2
N2 Eu1 N1 C1 -173.94(13) .
N2 Eu1 N1 C1 59.80(14) 2
C11 Eu1 N1 C1 -69.40(12) 2
O1 Eu1 N1 C5 -178.87(13) .
O1 Eu1 N1 C5 92.08(12) 2
O3 Eu1 N1 C5 6.99(15) .
O3 Eu1 N1 C5 -84.27(12) 2
N1 Eu1 N1 C5 134.54(12) 2
N2 Eu1 N1 C5 -0.87(11) .
N2 Eu1 N1 C5 -127.13(12) 2
C11 Eu1 N1 C5 103.67(12) 2
O1 Eu1 N2 C6 -3.28(15) .
O1 Eu1 N2 C6 -84.67(13) 2
O3 Eu1 N2 C6 -178.80(15) .
O3 Eu1 N2 C6 84.33(14) 2
N1 Eu1 N2 C6 -130.52(12) 2
N1 Eu1 N2 C6 -5.61(12) .
N2 Eu1 N2 C6 129.98(14) 2
C11 Eu1 N2 C6 -92.26(14) 2
O1 Eu1 N2 C10 -176.21(11) .
O1 Eu1 N2 C10 102.39(12) 2
O3 Eu1 N2 C10 8.26(12) .
O3 Eu1 N2 C10 -88.61(12) 2
N1 Eu1 N2 C10 56.54(14) 2
N1 Eu1 N2 C10 -178.55(13) .
N2 Eu1 N2 C10 -42.95(11) 2
C11 Eu1 N2 C10 94.80(12) 2
C5 N1 C1 C2 -1.8(2) .
Eu1 N1 C1 C2 171.52(14) .
C5 N1 C1 C11 177.10(17) .
Eu1 N1 C1 C11 -9.5(2) .
N1 C1 C2 C3 1.9(3) .
C11 C1 C2 C3 -176.9(2) .
C1 C2 C3 C4 0.1(3) .
C2 C3 C4 C5 -2.1(3) .
C1 N1 C5 C4 -0.2(2) .
Eu1 N1 C5 C4 -173.11(12) .
C1 N1 C5 C6 179.07(14) .
Eu1 N1 C5 C6 6.21(18) .
C3 C4 C5 N1 2.2(3) .
C3 C4 C5 C6 -177.07(16) .
C10 N2 C6 C7 2.2(3) .
Eu1 N2 C6 C7 -170.55(13) .
C10 N2 C6 C5 -176.52(14) .
Eu1 N2 C6 C5 10.7(2) .
N1 C5 C6 N2 -10.6(2) .
C4 C5 C6 N2 168.72(16) .
N1 C5 C6 C7 170.69(16) .
C4 C5 C6 C7 -10.0(3) .
N2 C6 C7 C8 -0.5(3) .
C5 C6 C7 C8 178.18(17) .
C6 C7 C8 C9 -1.4(3) .
C7 C8 C9 C10 1.5(3) .
C6 N2 C10 C9 -2.2(2) .
Eu1 N2 C10 C9 171.03(13) .
C6 N2 C10 C12 176.09(15) .
Eu1 N2 C10 C12 -10.71(18) .
C8 C9 C10 N2 0.3(3) .
C8 C9 C10 C12 -177.81(16) .
Na1 O2 C11 O1 -167.4(4) .
Na1 O2 C11 C1 10.6(7) .
Eu1 O1 C11 O2 -178.6(2) .
Eu1 O1 C11 C1 3.4(3) .
N1 C1 C11 O2 -173.5(2) .
C2 C1 C11 O2 5.4(4) .
N1 C1 C11 O1 4.7(3) .
C2 C1 C11 O1 -176.41(19) .
Na1 O4 C12 O3 11.2(3) 7_465
Na1 O4 C12 C10 -170.77(14) 7_465
Eu1 O3 C12 O4 179.51(14) .
Eu1 O3 C12 C10 1.4(2) .
N2 C10 C12 O4 -171.67(15) .
C9 C10 C12 O4 6.6(3) .
N2 C10 C12 O3 6.6(2) .
C9 C10 C12 O3 -175.16(17) .
