#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:28:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179482 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/79/4337927.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_4337927
loop_
_publ_author_name
'Zhou, Yunshan'
'Li, Xiaomin'
'Zhang, Lijuan'
'Guo, Yan'
'Shi, Zonghai'
_publ_section_title
;
 3-D Silver(I)-Lanthanide(III) Heterometallic-Organic Frameworks
 Constructed from 2,2'-Bipyridine-3,3'-dicarboxylic Acid: Synthesis,
 Structure, Photoluminescence, and Their Remarkable Thermostability.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3362
_journal_paper_doi               10.1021/ic402718c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C24 H12 Ag Eu N4 O8'
_chemical_formula_weight         744.21
_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                 93.055(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.4855(8)
_cell_length_b                   12.1360(4)
_cell_length_c                   7.4943(3)
_cell_measurement_reflns_used    4268
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      29.1019
_cell_measurement_theta_min      3.0046
_cell_volume                     2223.81(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7604
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85333
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tube
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0283
_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)+(0.0231P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                1822
_reflns_number_total             1999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402718c_si_002.cif
_cod_data_source_block           ageu
_cod_depositor_comments
'Adding full bibliography for 4337926--4337932.cif.'
_cod_original_cell_volume        2223.82(13)
_cod_database_code               4337927
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
Eu1 Eu 0.5000 0.55696(2) 0.2500 0.00533(11) Uani 1 2 d S
Ag1 Ag 0.7500 0.2500 0.5000 0.01386(15) Uani 1 2 d S
O4 O 0.58075(12) 0.4283(2) 0.2348(4) 0.0094(7) Uani 1 1 d .
O2 O 0.56829(11) 0.3282(2) -0.1710(4) 0.0102(7) Uani 1 1 d .
O3 O 0.52687(11) 0.4017(2) 0.4560(4) 0.0081(6) Uani 1 1 d .
C12 C 0.56536(16) 0.3677(4) 0.3572(5) 0.0067(9) Uani 1 1 d U
N1 N 0.71832(14) 0.3161(3) 0.2512(5) 0.0107(8) Uani 1 1 d .
C1 C 0.74937(17) 0.3751(4) 0.1430(6) 0.0124(10) Uani 1 1 d .
H1 H 0.7842 0.3965 0.1851 0.015 Uiso 1 1 calc R
C4 C 0.64786(16) 0.3091(3) 0.0162(5) 0.0081(9) Uani 1 1 d .
C3 C 0.68014(17) 0.3729(4) -0.0899(6) 0.0126(10) Uani 1 1 d .
H3 H 0.6671 0.3940 -0.2035 0.015 Uiso 1 1 calc R
C5 C 0.66801(16) 0.2840(3) 0.1902(5) 0.0061(9) Uani 1 1 d U
C2 C 0.73162(18) 0.4049(4) -0.0269(6) 0.0138(10) Uani 1 1 d .
H2 H 0.7539 0.4461 -0.0983 0.017 Uiso 1 1 calc R
O1 O 0.57634(12) 0.1777(3) 0.0016(4) 0.0131(7) Uani 1 1 d .
C11 C 0.59261(17) 0.2663(4) -0.0535(6) 0.0093(10) Uani 1 1 d .
N2 N 0.65966(14) 0.1208(3) 0.3632(5) 0.0105(8) Uani 1 1 d .
C6 C 0.63633(16) 0.2176(3) 0.3194(5) 0.0059(9) Uani 1 1 d U
C8 C 0.56057(17) 0.1825(4) 0.4998(5) 0.0100(9) Uani 1 1 d .
H8 H 0.5277 0.2036 0.5465 0.012 Uiso 1 1 calc R
C7 C 0.58834(17) 0.2548(3) 0.3932(5) 0.0056(9) Uani 1 1 d .
C9 C 0.58202(18) 0.0790(4) 0.5360(6) 0.0123(10) Uani 1 1 d .
H9 H 0.5634 0.0281 0.6028 0.015 Uiso 1 1 calc R
C10 C 0.63243(19) 0.0535(4) 0.4691(6) 0.0126(10) Uani 1 1 d .
H10 H 0.6481 -0.0142 0.4997 0.015 Uiso 1 1 calc 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'
Ag Ag -0.8971 1.1015 '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
O2 Eu1 O2 102.74(15) 6_566 5_665
O2 Eu1 O3 82.15(10) 6_566 5_666
O2 Eu1 O3 82.77(10) 5_665 5_666
O2 Eu1 O3 82.77(10) 6_566 6_565
O2 Eu1 O3 82.15(10) 5_665 6_565
O3 Eu1 O3 155.73(14) 5_666 6_565
O2 Eu1 O3 143.37(10) 6_566 2_655
O2 Eu1 O3 97.93(10) 5_665 2_655
O3 Eu1 O3 130.68(9) 5_666 2_655
O3 Eu1 O3 70.42(11) 6_565 2_655
O2 Eu1 O3 97.93(10) 6_566 .
O2 Eu1 O3 143.37(10) 5_665 .
O3 Eu1 O3 70.42(11) 5_666 .
O3 Eu1 O3 130.68(9) 6_565 .
O3 Eu1 O3 82.27(13) 2_655 .
O2 Eu1 O4 161.95(10) 6_566 2_655
O2 Eu1 O4 79.68(10) 5_665 2_655
O3 Eu1 O4 80.42(9) 5_666 2_655
O3 Eu1 O4 115.24(10) 6_565 2_655
O3 Eu1 O4 51.80(9) 2_655 2_655
O3 Eu1 O4 71.79(9) . 2_655
O2 Eu1 O4 79.68(10) 6_566 .
O2 Eu1 O4 161.95(10) 5_665 .
O3 Eu1 O4 115.24(9) 5_666 .
O3 Eu1 O4 80.42(9) 6_565 .
O3 Eu1 O4 71.79(9) 2_655 .
O3 Eu1 O4 51.80(9) . .
O4 Eu1 O4 103.65(13) 2_655 .
O2 Eu1 C12 165.05(11) 6_566 2_655
O2 Eu1 C12 91.52(11) 5_665 2_655
O3 Eu1 C12 104.36(10) 5_666 2_655
O3 Eu1 C12 94.95(10) 6_565 2_655
O3 Eu1 C12 26.61(10) 2_655 2_655
O3 Eu1 C12 72.32(10) . 2_655
O4 Eu1 C12 25.56(10) 2_655 2_655
O4 Eu1 C12 85.37(10) . 2_655
O2 Eu1 C12 91.52(11) 6_566 .
O2 Eu1 C12 165.05(11) 5_665 .
O3 Eu1 C12 94.95(10) 5_666 .
O3 Eu1 C12 104.36(10) 6_565 .
O3 Eu1 C12 72.32(10) 2_655 .
O3 Eu1 C12 26.61(10) . .
O4 Eu1 C12 85.37(10) 2_655 .
O4 Eu1 C12 25.56(10) . .
C12 Eu1 C12 74.67(16) 2_655 .
O2 Eu1 Eu1 115.30(7) 6_566 5_665
O2 Eu1 Eu1 90.27(7) 5_665 5_665
O3 Eu1 Eu1 162.34(7) 5_666 5_665
O3 Eu1 Eu1 36.17(7) 6_565 5_665
O3 Eu1 Eu1 34.25(6) 2_655 5_665
O3 Eu1 Eu1 107.76(6) . 5_665
O4 Eu1 Eu1 82.38(6) 2_655 5_665
O4 Eu1 Eu1 72.83(7) . 5_665
C12 Eu1 Eu1 59.44(8) 2_655 5_665
C12 Eu1 Eu1 87.59(8) . 5_665
O2 Eu1 Eu1 90.27(7) 6_566 5_666
O2 Eu1 Eu1 115.30(7) 5_665 5_666
O3 Eu1 Eu1 36.17(7) 5_666 5_666
O3 Eu1 Eu1 162.34(7) 6_565 5_666
O3 Eu1 Eu1 107.76(6) 2_655 5_666
O3 Eu1 Eu1 34.25(6) . 5_666
O4 Eu1 Eu1 72.83(7) 2_655 5_666
O4 Eu1 Eu1 82.38(6) . 5_666
C12 Eu1 Eu1 87.59(8) 2_655 5_666
C12 Eu1 Eu1 59.44(8) . 5_666
Eu1 Eu1 Eu1 139.494(16) 5_665 5_666
N1 Ag1 N1 180.000(1) 7_656 .
C12 O4 Eu1 93.6(2) . .
C11 O2 Eu1 149.7(3) . 5_665
C12 O3 Eu1 147.0(2) . 5_666
C12 O3 Eu1 93.6(2) . .
Eu1 O3 Eu1 109.58(11) 5_666 .
O4 C12 O3 119.3(4) . .
O4 C12 C7 123.0(4) . .
O3 C12 C7 117.7(4) . .
O4 C12 Eu1 60.8(2) . .
O3 C12 Eu1 59.8(2) . .
C7 C12 Eu1 166.7(3) . .
C1 N1 C5 119.0(4) . .
C1 N1 Ag1 122.3(3) . .
C5 N1 Ag1 118.0(3) . .
N1 C1 C2 122.5(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C4 C5 118.1(4) . .
C3 C4 C11 121.3(4) . .
C5 C4 C11 120.6(4) . .
C2 C3 C4 120.0(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
N1 C5 C4 121.5(4) . .
N1 C5 C6 115.4(4) . .
C4 C5 C6 123.1(4) . .
C1 C2 C3 118.8(4) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
O1 C11 O2 126.8(4) . .
O1 C11 C4 119.0(4) . .
O2 C11 C4 114.2(4) . .
C6 N2 C10 117.4(4) . .
N2 C6 C7 122.8(4) . .
N2 C6 C5 113.5(3) . .
C7 C6 C5 123.6(4) . .
C9 C8 C7 119.6(4) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C7 C6 118.1(4) . .
C8 C7 C12 119.4(4) . .
C6 C7 C12 122.6(4) . .
C8 C9 C10 117.8(4) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
N2 C10 C9 123.8(4) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.232(3) 6_566
Eu1 O2 2.232(3) 5_665
Eu1 O3 2.386(3) 5_666
Eu1 O3 2.386(3) 6_565
Eu1 O3 2.502(3) 2_655
Eu1 O3 2.502(3) .
Eu1 O4 2.527(3) 2_655
Eu1 O4 2.527(3) .
Eu1 C12 2.889(4) 2_655
Eu1 C12 2.889(4) .
Eu1 Eu1 3.9941(2) 5_665
Eu1 Eu1 3.9941(2) 5_666
Ag1 N1 2.137(4) 7_656
Ag1 N1 2.137(4) .
O4 C12 1.249(5) .
O2 C11 1.280(5) .
O2 Eu1 2.232(3) 5_665
O3 C12 1.297(5) .
O3 Eu1 2.386(3) 5_666
C12 C7 1.500(6) .
N1 C1 1.347(5) .
N1 C5 1.349(5) .
C1 C2 1.372(6) .
C1 H1 0.9300 .
C4 C3 1.387(6) .
C4 C5 1.403(6) .
C4 C11 1.516(6) .
C3 C2 1.378(6) .
C3 H3 0.9300 .
C5 C6 1.506(5) .
C2 H2 0.9300 .
O1 C11 1.226(5) .
N2 C6 1.340(5) .
N2 C10 1.341(6) .
C6 C7 1.400(5) .
C8 C9 1.383(6) .
C8 C7 1.389(6) .
C8 H8 0.9300 .
C9 C10 1.392(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
