#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/58/7205864.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_7205864
loop_
_publ_author_name
'Chen, Min'
'Chen, Man-Sheng'
'Okamura, Taka-aki'
'Lv, Mei-Fang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 A series of silver(i)--lanthanide(iii) heterometallic coordination
 polymers: syntheses, structures and photoluminescent properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3801
_journal_paper_doi               10.1039/c0ce00921k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H10 Ag Eu N6 O8 '
_chemical_formula_sum            'C20 H10 Ag Eu N6 O8'
_chemical_formula_weight         722.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_date             2010-04-14
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.676(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.358(5)
_cell_length_b                   16.949(6)
_cell_length_c                   9.127(3)
_cell_measurement_reflns_used    9067
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2001.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       ω
_diffrn_radiation_source
;
MicroMax-007HF microfocus rotating anode X-ray generator
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9287
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    4.153
_exptl_absorpt_correction_T_max  0.8193
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1393
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0184P)²+3.3041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                2222
_reflns_number_total             2280
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0ce00921k.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H10 Ag Eu N6 O8 '
_cod_database_code               7205864
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.5000 0.907321(7) 0.2500 0.00889(5) Uani 1 2 d S . .
Ag1 Ag 0.5000 0.640799(16) 1.2500 0.02658(7) Uani 1 2 d S . .
O1 O 0.44878(16) 0.83093(11) 0.4368(2) 0.0357(4) Uani 1 1 d . . .
O2 O 0.37868(14) 0.79330(11) 0.1813(2) 0.0322(4) Uani 1 1 d . . .
O3 O 0.12676(11) 0.56754(8) 0.01599(17) 0.0158(3) Uani 1 1 d . . .
O4 O 0.09509(13) 0.50649(10) 0.20463(18) 0.0260(4) Uani 1 1 d . . .
N1 N 0.34817(13) 0.61999(10) 0.7359(2) 0.0158(3) Uani 1 1 d . . .
N2 N 0.41090(15) 0.62015(12) 0.9997(2) 0.0227(4) Uani 1 1 d . . .
N3 N 0.38894(17) 0.54263(12) 0.9490(2) 0.0306(5) Uani 1 1 d . . .
C1 C 0.31521(15) 0.64196(11) 0.5698(2) 0.0139(4) Uani 1 1 d . . .
C2 C 0.36264(15) 0.70409(12) 0.5299(3) 0.0153(4) Uani 1 1 d . . .
H1 H 0.4125 0.7357 0.6128 0.018 Uiso 1 1 calc R . .
C3 C 0.33636(16) 0.71967(11) 0.3669(3) 0.0145(4) Uani 1 1 d . . .
C4 C 0.26386(15) 0.67280(11) 0.2450(2) 0.0142(4) Uani 1 1 d . . .
H2 H 0.2484 0.6820 0.1342 0.017 Uiso 1 1 calc R . .
C5 C 0.21422(15) 0.61230(11) 0.2876(2) 0.0132(4) Uani 1 1 d . . .
C6 C 0.23890(16) 0.59727(11) 0.4497(3) 0.0156(4) Uani 1 1 d . . .
H3 H 0.2040 0.5568 0.4784 0.019 Uiso 1 1 calc R . .
C11 C 0.38618(16) 0.66509(13) 0.8718(3) 0.0198(4) Uani 1 1 d . . .
H4 H 0.3937 0.7208 0.8739 0.024 Uiso 1 1 calc R . .
C12 C 0.35198(19) 0.54473(13) 0.7914(3) 0.0260(5) Uani 1 1 d . . .
H5 H 0.3303 0.4995 0.7233 0.031 Uiso 1 1 calc R . .
C31 C 0.39055(16) 0.78611(11) 0.3256(3) 0.0163(4) Uani 1 1 d . . .
C51 C 0.13764(14) 0.55857(11) 0.1585(2) 0.0128(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'
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
_geom_angle_publ_flag
O4 Eu1 O4 86.79(10) 4 3 ?
O4 Eu1 O3 78.51(6) 4 7_565 ?
O4 Eu1 O3 86.36(6) 3 7_565 ?
O4 Eu1 O3 86.36(6) 4 8_566 ?
O4 Eu1 O3 78.51(6) 3 8_566 ?
O3 Eu1 O3 159.18(7) 7_565 8_566 ?
O4 Eu1 O1 83.28(7) 4 . ?
O4 Eu1 O1 150.69(6) 3 . ?
O3 Eu1 O1 118.26(6) 7_565 . ?
O3 Eu1 O1 73.40(6) 8_566 . ?
O4 Eu1 O1 150.69(6) 4 2_655 ?
O4 Eu1 O1 83.28(7) 3 2_655 ?
O3 Eu1 O1 73.40(6) 7_565 2_655 ?
O3 Eu1 O1 118.26(6) 8_566 2_655 ?
O1 Eu1 O1 117.41(9) . 2_655 ?
O4 Eu1 O2 157.01(6) 4 2_655 ?
O4 Eu1 O2 101.88(7) 3 2_655 ?
O3 Eu1 O2 122.85(5) 7_565 2_655 ?
O3 Eu1 O2 74.79(6) 8_566 2_655 ?
O1 Eu1 O2 78.85(7) . 2_655 ?
O1 Eu1 O2 52.28(6) 2_655 2_655 ?
O4 Eu1 O2 101.88(7) 4 . ?
O4 Eu1 O2 157.01(6) 3 . ?
O3 Eu1 O2 74.79(6) 7_565 . ?
O3 Eu1 O2 122.85(5) 8_566 . ?
O1 Eu1 O2 52.28(6) . . ?
O1 Eu1 O2 78.85(7) 2_655 . ?
O2 Eu1 O2 78.37(10) 2_655 . ?
O4 Eu1 C31 92.88(7) 4 . ?
O4 Eu1 C31 176.65(6) 3 . ?
O3 Eu1 C31 96.84(6) 7_565 . ?
O3 Eu1 C31 98.14(6) 8_566 . ?
O1 Eu1 C31 26.08(6) . . ?
O1 Eu1 C31 98.55(7) 2_655 . ?
O2 Eu1 C31 77.22(7) 2_655 . ?
O2 Eu1 C31 26.20(6) . . ?
O4 Eu1 C31 176.65(6) 4 2_655 ?
O4 Eu1 C31 92.88(7) 3 2_655 ?
O3 Eu1 C31 98.14(6) 7_565 2_655 ?
O3 Eu1 C31 96.84(6) 8_566 2_655 ?
O1 Eu1 C31 98.55(7) . 2_655 ?
O1 Eu1 C31 26.08(6) 2_655 2_655 ?
O2 Eu1 C31 26.20(6) 2_655 2_655 ?
O2 Eu1 C31 77.22(7) . 2_655 ?
C31 Eu1 C31 87.64(9) . 2_655 ?
N2 Ag1 N2 160.89(11) 2_657 . ?
C31 O1 Eu1 92.97(14) . . ?
C31 O2 Eu1 92.80(13) . . ?
C51 O3 Eu1 141.81(13) . 7_565 ?
C51 O4 Eu1 171.54(14) . 3_445 ?
C11 N1 C12 104.60(18) . . ?
C11 N1 C1 129.94(18) . . ?
C12 N1 C1 125.40(18) . . ?
C11 N2 N3 108.65(18) . . ?
C11 N2 Ag1 132.33(16) . . ?
N3 N2 Ag1 117.63(14) . . ?
C12 N3 N2 105.60(18) . . ?
C2 C1 C6 121.07(19) . . ?
C2 C1 N1 120.15(17) . . ?
C6 C1 N1 118.69(18) . . ?
C1 C2 C3 119.21(18) . . ?
C1 C2 H1 120.4 . . ?
C3 C2 H1 120.4 . . ?
C2 C3 C4 120.47(18) . . ?
C2 C3 C31 118.60(18) . . ?
C4 C3 C31 120.9(2) . . ?
C3 C4 C5 119.33(19) . . ?
C3 C4 H2 120.3 . . ?
C5 C4 H2 120.3 . . ?
C6 C5 C4 120.42(18) . . ?
C6 C5 C51 118.82(17) . . ?
C4 C5 C51 120.64(18) . . ?
C5 C6 C1 119.36(18) . . ?
C5 C6 H3 120.3 . . ?
C1 C6 H3 120.3 . . ?
N2 C11 N1 109.57(19) . . ?
N2 C11 H4 125.2 . . ?
N1 C11 H4 125.2 . . ?
N3 C12 N1 111.6(2) . . ?
N3 C12 H5 124.2 . . ?
N1 C12 H5 124.2 . . ?
O1 C31 O2 121.9(2) . . ?
O1 C31 C3 119.1(2) . . ?
O2 C31 C3 118.92(19) . . ?
O1 C31 Eu1 60.95(12) . . ?
O2 C31 Eu1 61.00(11) . . ?
C3 C31 Eu1 177.60(14) . . ?
O4 C51 O3 125.38(18) . . ?
O4 C51 C5 117.33(18) . . ?
O3 C51 C5 117.16(17) . . ?
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 O4 2.3131(16) 4 ?
Eu1 O4 2.3132(16) 3 ?
Eu1 O3 2.3578(16) 7_565 ?
Eu1 O3 2.3578(16) 8_566 ?
Eu1 O1 2.4925(18) . ?
Eu1 O1 2.4925(18) 2_655 ?
Eu1 O2 2.4931(17) 2_655 ?
Eu1 O2 2.4931(17) . ?
Eu1 C31 2.847(2) . ?
Eu1 C31 2.847(2) 2_655 ?
Ag1 N2 2.108(2) 2_657 ?
Ag1 N2 2.108(2) . ?
O1 C31 1.253(3) . ?
O2 C31 1.259(3) . ?
O3 C51 1.251(3) . ?
O3 Eu1 2.3578(16) 7_565 ?
O4 C51 1.246(2) . ?
O4 Eu1 2.3132(16) 3_445 ?
N1 C11 1.354(3) . ?
N1 C12 1.365(3) . ?
N1 C1 1.428(3) . ?
N2 C11 1.308(3) . ?
N2 N3 1.383(3) . ?
N3 C12 1.300(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.393(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.396(3) . ?
C3 C31 1.506(3) . ?
C4 C5 1.397(3) . ?
C4 H2 0.9500 . ?
C5 C6 1.387(3) . ?
C5 C51 1.518(3) . ?
C6 H3 0.9500 . ?
C11 H4 0.9500 . ?
C12 H5 0.9500 . ?
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
O4 Eu1 O1 C31 110.85(15) 4 . . . ?
O4 Eu1 O1 C31 -178.12(13) 3 . . . ?
O3 Eu1 O1 C31 37.77(16) 7_565 . . . ?
O3 Eu1 O1 C31 -160.95(16) 8_566 . . . ?
O1 Eu1 O1 C31 -47.26(13) 2_655 . . . ?
O2 Eu1 O1 C31 -83.68(15) 2_655 . . . ?
O2 Eu1 O1 C31 0.17(13) . . . . ?
C31 Eu1 O1 C31 -66.31(17) 2_655 . . . ?
O4 Eu1 O2 C31 -71.87(15) 4 . . . ?
O4 Eu1 O2 C31 177.69(15) 3 . . . ?
O3 Eu1 O2 C31 -146.32(15) 7_565 . . . ?
O3 Eu1 O2 C31 21.49(17) 8_566 . . . ?
O1 Eu1 O2 C31 -0.17(13) . . . . ?
O1 Eu1 O2 C31 138.05(15) 2_655 . . . ?
O2 Eu1 O2 C31 84.64(14) 2_655 . . . ?
C31 Eu1 O2 C31 111.43(15) 2_655 . . . ?
N2 Ag1 N2 C11 -162.2(2) 2_657 . . . ?
N2 Ag1 N2 N3 2.59(16) 2_657 . . . ?
C11 N2 N3 C12 0.2(3) . . . . ?
Ag1 N2 N3 C12 -167.98(17) . . . . ?
C11 N1 C1 C2 32.4(3) . . . . ?
C12 N1 C1 C2 -144.2(2) . . . . ?
C11 N1 C1 C6 -151.0(2) . . . . ?
C12 N1 C1 C6 32.4(3) . . . . ?
C6 C1 C2 C3 -2.8(3) . . . . ?
N1 C1 C2 C3 173.80(18) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C2 C3 C31 -178.46(18) . . . . ?
C2 C3 C4 C5 3.0(3) . . . . ?
C31 C3 C4 C5 -179.25(18) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C3 C4 C5 C51 -177.97(17) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C51 C5 C6 C1 174.72(18) . . . . ?
C2 C1 C6 C5 3.8(3) . . . . ?
N1 C1 C6 C5 -172.85(18) . . . . ?
N3 N2 C11 N1 -0.1(3) . . . . ?
Ag1 N2 C11 N1 165.72(16) . . . . ?
C12 N1 C11 N2 -0.1(3) . . . . ?
C1 N1 C11 N2 -177.2(2) . . . . ?
N2 N3 C12 N1 -0.2(3) . . . . ?
C11 N1 C12 N3 0.2(3) . . . . ?
C1 N1 C12 N3 177.5(2) . . . . ?
Eu1 O1 C31 O2 -0.3(2) . . . . ?
Eu1 O1 C31 C3 177.26(16) . . . . ?
Eu1 O2 C31 O1 0.3(2) . . . . ?
Eu1 O2 C31 C3 -177.26(16) . . . . ?
C2 C3 C31 O1 -8.0(3) . . . . ?
C4 C3 C31 O1 174.2(2) . . . . ?
C2 C3 C31 O2 169.7(2) . . . . ?
C4 C3 C31 O2 -8.1(3) . . . . ?
O4 Eu1 C31 O1 -68.32(15) 4 . . . ?
O3 Eu1 C31 O1 -147.08(15) 7_565 . . . ?
O3 Eu1 C31 O1 18.42(15) 8_566 . . . ?
O1 Eu1 C31 O1 138.75(13) 2_655 . . . ?
O2 Eu1 C31 O1 90.71(15) 2_655 . . . ?
O2 Eu1 C31 O1 -179.7(2) . . . . ?
C31 Eu1 C31 O1 114.99(16) 2_655 . . . ?
O4 Eu1 C31 O2 111.38(15) 4 . . . ?
O3 Eu1 C31 O2 32.62(15) 7_565 . . . ?
O3 Eu1 C31 O2 -161.88(14) 8_566 . . . ?
O1 Eu1 C31 O2 179.7(2) . . . . ?
O1 Eu1 C31 O2 -41.54(15) 2_655 . . . ?
O2 Eu1 C31 O2 -89.59(16) 2_655 . . . ?
C31 Eu1 C31 O2 -65.30(14) 2_655 . . . ?
Eu1 O3 C51 O4 60.0(3) 7_565 . . . ?
Eu1 O3 C51 C5 -124.11(19) 7_565 . . . ?
C6 C5 C51 O4 4.9(3) . . . . ?
C4 C5 C51 O4 -179.05(19) . . . . ?
C6 C5 C51 O3 -171.34(18) . . . . ?
C4 C5 C51 O3 4.7(3) . . . . ?
