#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202893.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_7202893
loop_
_publ_author_name
'Gu, Xiaojun'
'Xue, Dongfeng'
_publ_section_title
;
 Self-assembly of 3-D 4d?4f coordination frameworks based on 1-D
 inorganic heterometallic chains and linear organic linkers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              471
_journal_paper_doi               10.1039/b704544a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C17 H9.5 Ag Eu N2.5 O9'
_chemical_formula_weight         652.60
_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                100.486(3)
_cell_angle_beta                 101.062(3)
_cell_angle_gamma                95.619(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2636(18)
_cell_length_b                   10.409(3)
_cell_length_c                   11.639(3)
_cell_measurement_temperature    293(2)
_cell_volume                     841.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4682
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    4.923
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.633
_refine_diff_density_min         -2.252
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0308
_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)+(0.0369P)²+6.4592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                3204
_reflns_number_total             3334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704544a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17 H9.50 Ag Eu N2.50 O9'
_cod_database_code               7202893
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 -0.24305(3) 0.47472(2) -0.43321(2) 0.01129(9) Uani 1 1 d . . .
Ag1 Ag 0.79086(7) 0.74889(5) 0.21219(5) 0.03814(15) Uani 1 1 d . . .
O3 O 1.4371(6) 1.2374(4) 0.6281(4) 0.0295(10) Uani 1 1 d . . .
O5 O -0.3997(5) 0.5290(4) -0.2735(3) 0.0209(8) Uani 1 1 d . . .
O1 O -0.0386(5) 0.6262(3) -0.5055(3) 0.0151(7) Uani 1 1 d . . .
O8 O -0.0331(5) 0.6335(4) -0.2614(3) 0.0212(8) Uani 1 1 d . . .
O7 O -0.0137(5) 0.4252(4) -0.2511(3) 0.0212(8) Uani 1 1 d . . .
N1 N 0.9905(7) 0.9254(5) 0.3070(4) 0.0238(10) Uani 1 1 d . . .
N2 N 0.5417(7) 0.6785(5) 0.0667(4) 0.0197(9) Uani 1 1 d . . .
C10 C 0.2224(7) 0.5927(5) -0.1196(5) 0.0164(10) Uani 1 1 d . . .
C8 C 0.3650(8) 0.6702(6) 0.0885(5) 0.0222(11) Uani 1 1 d . . .
H2 H 0.3511 0.6935 0.1671 0.027 Uiso 1 1 calc R . .
C1 C 1.1802(8) 0.9312(5) 0.3232(5) 0.0235(12) Uani 1 1 d . . .
H3 H 1.2299 0.8584 0.2886 0.028 Uiso 1 1 calc R . .
C12 C 0.5571(8) 0.6426(5) -0.0471(5) 0.0183(10) Uani 1 1 d . . .
H4 H 0.6778 0.6470 -0.0632 0.022 Uiso 1 1 calc R . .
C3 C 1.2340(7) 1.1496(5) 0.4427(5) 0.0158(10) Uani 1 1 d . . .
C5 C 0.9216(8) 1.0324(5) 0.3569(5) 0.0216(11) Uani 1 1 d . . .
H6 H 0.7910 1.0303 0.3455 0.026 Uiso 1 1 calc R . .
C2 C 1.3027(8) 1.0394(6) 0.3885(5) 0.0222(11) Uani 1 1 d . . .
H8 H 1.4326 1.0392 0.3968 0.027 Uiso 1 1 calc R . .
C14 C 0.0469(7) 0.5475(5) -0.2180(5) 0.0177(11) Uani 1 1 d . . .
C7 C 1.3763(7) 1.2577(5) 0.5282(5) 0.0162(10) Uani 1 1 d . . .
C4 C 1.0367(7) 1.1457(5) 0.4245(5) 0.0170(10) Uani 1 1 d . . .
C9 C 0.2047(8) 0.6289(6) -0.0009(5) 0.0205(11) Uani 1 1 d . . .
H13 H 0.0856 0.6251 0.0176 0.025 Uiso 1 1 calc R . .
C11 C 0.4028(7) 0.5991(5) -0.1426(4) 0.0157(10) Uani 1 1 d . . .
C15 C 0.811(3) 0.9886(12) -0.0182(11) 0.148(9) Uani 1 1 d D . .
C18 C 0.885(4) 0.904(2) -0.0962(16) 0.137(10) Uani 1 1 d . . .
C17 C 1.071(5) 0.9194(15) -0.0771(15) 0.186(15) Uani 0.50 1 d P . .
N3 N 1.071(5) 0.9194(15) -0.0771(15) 0.186(15) Uani 0.50 1 d P . .
O10 O 0.511(5) 0.9770(16) -0.0390(17) 0.092(6) Uani 0.50 1 d P . .
O9 O 0.486(5) 0.929(3) -0.132(2) 0.149(10) Uani 0.50 1 d PD . .
C16 C 0.601(4) 0.982(8) -0.031(4) 0.21(5) Uiso 0.50 1 d PD . .
O6 O -0.3066(5) 0.4365(4) -0.6479(3) 0.0187(8) Uani 1 1 d . . .
O2 O -0.2178(5) 0.2384(4) -0.5040(4) 0.0212(8) Uani 1 1 d . . .
O4 O -0.4303(5) 0.6422(3) -0.4865(3) 0.0154(7) Uani 1 1 d . . .
C6 C 0.9452(7) 1.2587(5) 0.4779(5) 0.0152(10) Uani 1 1 d . . .
C13 C 0.4390(7) 0.5603(5) -0.2673(4) 0.0147(10) 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'
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'
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
O5 Eu1 O6 139.79(13) . . ?
O5 Eu1 O4 75.05(13) . . ?
O6 Eu1 O4 74.48(13) . . ?
O5 Eu1 O1 126.51(13) . . ?
O6 Eu1 O1 67.74(12) . . ?
O4 Eu1 O1 74.05(12) . . ?
O5 Eu1 O4 76.02(13) . 2_464 ?
O6 Eu1 O4 71.15(12) . 2_464 ?
O4 Eu1 O4 74.85(13) . 2_464 ?
O1 Eu1 O4 133.48(12) . 2_464 ?
O5 Eu1 O2 117.77(13) . . ?
O6 Eu1 O2 73.58(13) . . ?
O4 Eu1 O2 140.12(13) . . ?
O1 Eu1 O2 114.04(12) . . ?
O4 Eu1 O2 72.68(12) 2_464 . ?
O5 Eu1 O8 68.69(13) . . ?
O6 Eu1 O8 137.67(13) . . ?
O4 Eu1 O8 92.09(12) . . ?
O1 Eu1 O8 69.99(13) . . ?
O4 Eu1 O8 144.50(12) 2_464 . ?
O2 Eu1 O8 127.74(13) . . ?
O5 Eu1 O1 144.66(12) . 2_564 ?
O6 Eu1 O1 74.12(12) . 2_564 ?
O4 Eu1 O1 137.01(12) . 2_564 ?
O1 Eu1 O1 67.27(14) . 2_564 ?
O4 Eu1 O1 120.43(11) 2_464 2_564 ?
O2 Eu1 O1 51.65(11) . 2_564 ?
O8 Eu1 O1 91.78(12) . 2_564 ?
O5 Eu1 O7 76.59(13) . . ?
O6 Eu1 O7 141.92(12) . . ?
O4 Eu1 O7 140.25(12) . . ?
O1 Eu1 O7 102.15(12) . . ?
O4 Eu1 O7 123.78(12) 2_464 . ?
O2 Eu1 O7 78.40(13) . . ?
O8 Eu1 O7 51.47(13) . . ?
O1 Eu1 O7 68.32(12) 2_564 . ?
O5 Eu1 C14 73.49(14) . . ?
O6 Eu1 C14 145.03(13) . . ?
O4 Eu1 C14 117.17(14) . . ?
O1 Eu1 C14 83.40(14) . . ?
O4 Eu1 C14 142.19(13) 2_464 . ?
O2 Eu1 C14 102.68(15) . . ?
O8 Eu1 C14 25.57(14) . . ?
O1 Eu1 C14 76.79(13) 2_564 . ?
O7 Eu1 C14 26.20(14) . . ?
O5 Eu1 C6 136.12(14) . 1_444 ?
O6 Eu1 C6 70.87(13) . 1_444 ?
O4 Eu1 C6 145.26(13) . 1_444 ?
O1 Eu1 C6 90.50(13) . 1_444 ?
O4 Eu1 C6 95.93(13) 2_464 1_444 ?
O2 Eu1 C6 25.52(13) . 1_444 ?
O8 Eu1 C6 111.95(14) . 1_444 ?
O1 Eu1 C6 26.18(13) 2_564 1_444 ?
O7 Eu1 C6 72.69(13) . 1_444 ?
C14 Eu1 C6 90.85(15) . 1_444 ?
O5 Eu1 Eu1 71.68(9) . 2_464 ?
O6 Eu1 Eu1 68.14(9) . 2_464 ?
O4 Eu1 Eu1 38.06(8) . 2_464 ?
O1 Eu1 Eu1 105.60(9) . 2_464 ?
O4 Eu1 Eu1 36.79(8) 2_464 2_464 ?
O2 Eu1 Eu1 106.62(9) . 2_464 ?
O8 Eu1 Eu1 122.86(9) . 2_464 ?
O1 Eu1 Eu1 141.01(8) 2_564 2_464 ?
O7 Eu1 Eu1 146.32(9) . 2_464 ?
C14 Eu1 Eu1 141.99(10) . 2_464 ?
C6 Eu1 Eu1 125.16(10) 1_444 2_464 ?
N2 Ag1 N1 143.06(18) . . ?
N2 Ag1 O7 114.92(15) . 2_665 ?
N1 Ag1 O7 97.81(16) . 2_665 ?
C13 O5 Eu1 133.9(3) 1_455 . ?
C6 O1 Eu1 142.7(3) 2_675 . ?
C6 O1 Eu1 91.5(3) 2_675 2_564 ?
Eu1 O1 Eu1 112.73(14) . 2_564 ?
C14 O8 Eu1 94.8(3) . . ?
C14 O7 Ag1 120.7(3) . 2_665 ?
C14 O7 Eu1 89.1(3) . . ?
Ag1 O7 Eu1 136.87(16) 2_665 . ?
C5 N1 C1 117.5(5) . . ?
C5 N1 Ag1 118.7(4) . . ?
C1 N1 Ag1 123.7(4) . . ?
C12 N2 C8 117.2(5) . . ?
C12 N2 Ag1 121.7(4) . . ?
C8 N2 Ag1 121.1(4) . . ?
C11 C10 C9 118.1(5) . . ?
C11 C10 C14 122.1(4) . . ?
C9 C10 C14 119.8(5) . . ?
N2 C8 C9 122.8(5) . . ?
N2 C8 H2 118.6 . . ?
C9 C8 H2 118.6 . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H3 118.6 . . ?
C2 C1 H3 118.6 . . ?
N2 C12 C11 123.8(5) . . ?
N2 C12 H4 118.1 . . ?
C11 C12 H4 118.1 . . ?
C2 C3 C4 117.3(5) . . ?
C2 C3 C7 117.6(5) . . ?
C4 C3 C7 124.7(5) . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 H6 118.5 . . ?
C4 C5 H6 118.5 . . ?
C1 C2 C3 120.3(5) . . ?
C1 C2 H8 119.8 . . ?
C3 C2 H8 119.8 . . ?
O8 C14 O7 123.2(5) . . ?
O8 C14 C10 117.7(5) . . ?
O7 C14 C10 119.1(5) . . ?
O8 C14 Eu1 59.6(3) . . ?
O7 C14 Eu1 64.7(3) . . ?
C10 C14 Eu1 169.5(3) . . ?
O3 C7 O4 126.4(5) . 2_675 ?
O3 C7 C3 116.7(5) . . ?
O4 C7 C3 116.8(5) 2_675 . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 C6 118.7(5) . . ?
C3 C4 C6 122.4(5) . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H13 120.2 . . ?
C10 C9 H13 120.2 . . ?
C10 C11 C12 118.6(5) . . ?
C10 C11 C13 122.7(5) . . ?
C12 C11 C13 118.7(5) . . ?
C18 C15 N3 121(2) . 2_775 ?
C18 C15 C17 121(2) . 2_775 ?
N3 C15 C17 0.0(18) 2_775 2_775 ?
C18 C15 C16 120(2) . . ?
N3 C15 C16 118(2) 2_775 . ?
C17 C15 C16 118(2) 2_775 . ?
C17 C18 C15 115(2) . . ?
C18 C17 C15 124(3) . 2_775 ?
O10 O10 O9 161(6) 2_675 . ?
O10 O10 C16 28(3) 2_675 2_675 ?
O9 O10 C16 133(4) . 2_675 ?
O10 O9 C16 29(3) . . ?
O9 C16 O10 104(3) . 2_675 ?
O9 C16 C15 121(3) . . ?
O10 C16 C15 136(3) 2_675 . ?
C13 O6 Eu1 138.8(3) 2_564 . ?
C6 O2 Eu1 95.3(3) 1_444 . ?
C7 O4 Eu1 126.6(3) 2_675 . ?
C7 O4 Eu1 118.8(3) 2_675 2_464 ?
Eu1 O4 Eu1 105.15(13) . 2_464 ?
O2 C6 O1 121.3(5) 1_666 2_675 ?
O2 C6 C4 120.1(5) 1_666 . ?
O1 C6 C4 118.6(5) 2_675 . ?
O2 C6 Eu1 59.2(3) 1_666 1_666 ?
O1 C6 Eu1 62.3(3) 2_675 1_666 ?
C4 C6 Eu1 176.7(4) . 1_666 ?
O6 C13 O5 127.3(5) 2_564 1_655 ?
O6 C13 C11 116.6(4) 2_564 . ?
O5 C13 C11 116.1(4) 1_655 . ?
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 O5 2.371(4) . ?
Eu1 O6 2.403(4) . ?
Eu1 O4 2.410(4) . ?
Eu1 O1 2.430(3) . ?
Eu1 O4 2.480(4) 2_464 ?
Eu1 O2 2.484(4) . ?
Eu1 O8 2.488(4) . ?
Eu1 O1 2.551(4) 2_564 ?
Eu1 O7 2.597(4) . ?
Eu1 C14 2.873(5) . ?
Eu1 C6 2.880(5) 1_444 ?
Eu1 Eu1 3.8837(10) 2_464 ?
Ag1 N2 2.189(4) . ?
Ag1 N1 2.195(5) . ?
Ag1 O7 2.588(4) 2_665 ?
O3 C7 1.226(7) . ?
O5 C13 1.258(6) 1_455 ?
O1 C6 1.271(6) 2_675 ?
O1 Eu1 2.551(4) 2_564 ?
O8 C14 1.245(7) . ?
O7 C14 1.269(7) . ?
O7 Ag1 2.588(4) 2_665 ?
N1 C5 1.347(7) . ?
N1 C1 1.348(8) . ?
N2 C12 1.338(7) . ?
N2 C8 1.353(7) . ?
C10 C11 1.385(7) . ?
C10 C9 1.399(7) . ?
C10 C14 1.511(7) . ?
C8 C9 1.377(8) . ?
C8 H2 0.9300 . ?
C1 C2 1.368(8) . ?
C1 H3 0.9300 . ?
C12 C11 1.391(7) . ?
C12 H4 0.9300 . ?
C3 C2 1.390(7) . ?
C3 C4 1.404(7) . ?
C3 C7 1.515(7) . ?
C5 C4 1.387(7) . ?
C5 H6 0.9300 . ?
C2 H8 0.9300 . ?
C7 O4 1.285(6) 2_675 ?
C4 C6 1.502(7) . ?
C9 H13 0.9300 . ?
C11 C13 1.515(7) . ?
C15 C18 1.37(3) . ?
C15 N3 1.40(2) 2_775 ?
C15 C17 1.40(2) 2_775 ?
C15 C16 1.499(19) . ?
C18 C17 1.31(4) . ?
C17 C15 1.40(2) 2_775 ?
O10 O10 1.00(3) 2_675 ?
O10 O9 1.08(3) . ?
O10 C16 1.303(19) 2_675 ?
O9 C16 1.30(2) . ?
C16 O10 1.303(19) 2_675 ?
O6 C13 1.247(6) 2_564 ?
O2 C6 1.246(6) 1_444 ?
O4 C7 1.285(6) 2_675 ?
O4 Eu1 2.480(4) 2_464 ?
C6 O2 1.246(6) 1_666 ?
C6 O1 1.271(6) 2_675 ?
C6 Eu1 2.880(5) 1_666 ?
C13 O6 1.247(6) 2_564 ?
C13 O5 1.258(6) 1_655 ?
