# Electronic Supplementary MAterial for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'ProfD Peng Cheng'
_publ_contact_author_email       PCHENG@NANKAI.EDU.CN

_publ_section_title              
;
Structure and Near Infrared Luminescence of Unique
4d-4f Heterometal-Organic Frameworks (HMOF)
;
loop_
_publ_author_name
'Peng Cheng.'
'Zhi Chen.'
'Dai-Zheng Liao.'
'Wei Shi.'
'Shi-Ping Yan.'
;
Bin Zhao
;
'Xiao-Qing Zhao.'

# Attachment '2.cif'

data_060422a
_database_code_depnum_ccdc_archive 'CCDC 637080'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H6 Ag3 Er N2 O11'
_chemical_formula_weight         869.08

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnna

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   8.256(3)
_cell_length_b                   14.494(6)
_cell_length_c                   13.663(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1635.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    3527
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      28.22

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    3.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1604
_exptl_absorpt_coefficient_mu    8.695
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.281896
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            7763
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.01
_reflns_number_total             1442
_reflns_number_gt                1228
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+0.0737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00282(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1442
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.02343(4) 0.7500 0.2500 0.01226(16) Uani 1 2 d S . .
Ag1 Ag 0.44523(7) 0.51042(3) 0.17948(4) 0.0349(2) Uani 1 1 d . . .
Ag2 Ag 0.7500 0.5000 0.05095(6) 0.0326(2) Uani 1 2 d S . .
O1 O 0.2205(5) 0.6334(3) 0.2558(3) 0.0227(10) Uani 1 1 d . . .
O2 O 0.4109(5) 0.5554(3) 0.3360(3) 0.0282(11) Uani 1 1 d . . .
O3 O 0.3200(5) 0.6630(2) 0.6856(3) 0.0183(9) Uani 1 1 d . . .
O4 O -0.0711(5) 0.9033(3) 0.5315(3) 0.0254(10) Uani 1 1 d . . .
O5 O -0.0514(5) 0.8607(2) 0.3772(3) 0.0157(9) Uani 1 1 d . . .
O6 O 0.7500 0.5000 0.2261(5) 0.0269(15) Uani 1 2 d S . .
H6B H 0.7647 0.5405 0.2716 0.032 Uiso 1 1 d R . .
N1 N 0.1368(6) 0.7240(3) 0.4124(3) 0.0152(11) Uani 1 1 d . . .
C1 C 0.2949(7) 0.6103(4) 0.3337(5) 0.0182(13) Uani 1 1 d . . .
C2 C 0.2423(6) 0.6541(4) 0.4267(5) 0.0159(13) Uani 1 1 d . . .
C3 C 0.2994(7) 0.6294(4) 0.5171(4) 0.0158(13) Uani 1 1 d . . .
H3 H 0.3684 0.5790 0.5232 0.019 Uiso 1 1 calc R . .
C4 C 0.2545(7) 0.6795(4) 0.6001(4) 0.0150(13) Uani 1 1 d . . .
C5 C 0.1435(7) 0.7519(3) 0.5854(4) 0.0143(12) Uani 1 1 d . . .
H5 H 0.1051 0.7860 0.6382 0.017 Uiso 1 1 calc R . .
C6 C 0.0926(6) 0.7715(3) 0.4919(5) 0.0123(12) Uani 1 1 d . . .
C7 C -0.0188(6) 0.8505(4) 0.4664(4) 0.0132(13) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Er1 O3 2.277(4) 6_556 ?
Er1 O3 2.277(4) 7_575 ?
Er1 O1 2.347(4) . ?
Er1 O1 2.347(4) 4_565 ?
Er1 N1 2.437(5) . ?
Er1 N1 2.437(5) 4_565 ?
Er1 O5 2.445(4) . ?
Er1 O5 2.445(4) 4_565 ?
Ag1 O2 2.254(4) . ?
Ag1 O4 2.382(4) 7_675 ?
Ag1 O5 2.466(4) 3_545 ?
Ag1 Ag2 3.0722(11) . ?
Ag1 Ag1 3.2378(17) 2_565 ?
Ag2 O4 2.327(4) 3_545 ?
Ag2 O4 2.327(4) 4_665 ?
Ag2 O6 2.394(7) . ?
Ag2 Ag1 3.0722(11) 2_665 ?
O1 C1 1.274(7) . ?
O2 C1 1.246(7) . ?
O3 C4 1.309(7) . ?
O3 Er1 2.277(4) 6_656 ?
O4 C7 1.250(7) . ?
O4 Ag2 2.328(4) 3 ?
O4 Ag1 2.381(4) 7_576 ?
O5 C7 1.256(7) . ?
O5 Ag1 2.466(4) 3 ?
O6 H6B 0.8631 . ?
N1 C6 1.337(7) . ?
N1 C2 1.350(7) . ?
C1 C2 1.486(9) . ?
C2 C3 1.369(9) . ?
C3 C4 1.397(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(8) . ?
C5 C6 1.374(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.510(7) . ?

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
O3 Er1 O3 84.9(2) 6_556 7_575 ?
O3 Er1 O1 95.72(15) 6_556 . ?
O3 Er1 O1 157.37(14) 7_575 . ?
O3 Er1 O1 157.37(14) 6_556 4_565 ?
O3 Er1 O1 95.72(15) 7_575 4_565 ?
O1 Er1 O1 92.2(2) . 4_565 ?
O3 Er1 N1 81.15(15) 6_556 . ?
O3 Er1 N1 136.10(15) 7_575 . ?
O1 Er1 N1 65.92(15) . . ?
O1 Er1 N1 82.85(15) 4_565 . ?
O3 Er1 N1 136.10(15) 6_556 4_565 ?
O3 Er1 N1 81.15(15) 7_575 4_565 ?
O1 Er1 N1 82.85(15) . 4_565 ?
O1 Er1 N1 65.92(15) 4_565 4_565 ?
N1 Er1 N1 134.8(2) . 4_565 ?
O3 Er1 O5 84.40(13) 6_556 . ?
O3 Er1 O5 74.03(13) 7_575 . ?
O1 Er1 O5 128.60(13) . . ?
O1 Er1 O5 74.13(14) 4_565 . ?
N1 Er1 O5 63.34(14) . . ?
N1 Er1 O5 130.00(14) 4_565 . ?
O3 Er1 O5 74.03(13) 6_556 4_565 ?
O3 Er1 O5 84.40(13) 7_575 4_565 ?
O1 Er1 O5 74.13(14) . 4_565 ?
O1 Er1 O5 128.59(13) 4_565 4_565 ?
N1 Er1 O5 130.00(14) . 4_565 ?
N1 Er1 O5 63.34(14) 4_565 4_565 ?
O5 Er1 O5 150.73(18) . 4_565 ?
O2 Ag1 O4 130.29(15) . 7_675 ?
O2 Ag1 O5 126.68(15) . 3_545 ?
O4 Ag1 O5 102.46(14) 7_675 3_545 ?
O2 Ag1 Ag2 131.27(11) . . ?
O4 Ag1 Ag2 65.60(11) 7_675 . ?
O5 Ag1 Ag2 59.07(9) 3_545 . ?
O2 Ag1 Ag1 84.37(11) . 2_565 ?
O4 Ag1 Ag1 89.58(11) 7_675 2_565 ?
O5 Ag1 Ag1 105.77(9) 3_545 2_565 ?
Ag2 Ag1 Ag1 144.18(2) . 2_565 ?
O4 Ag2 O4 122.1(2) 3_545 4_665 ?
O4 Ag2 O6 118.95(10) 3_545 . ?
O4 Ag2 O6 118.95(10) 4_665 . ?
O4 Ag2 Ag1 77.67(12) 3_545 . ?
O4 Ag2 Ag1 140.07(10) 4_665 . ?
O6 Ag2 Ag1 55.14(2) . . ?
O4 Ag2 Ag1 140.07(10) 3_545 2_665 ?
O4 Ag2 Ag1 77.67(12) 4_665 2_665 ?
O6 Ag2 Ag1 55.14(2) . 2_665 ?
Ag1 Ag2 Ag1 110.27(4) . 2_665 ?
C1 O1 Er1 123.5(4) . . ?
C1 O2 Ag1 104.9(4) . . ?
C4 O3 Er1 123.2(3) . 6_656 ?
C7 O4 Ag2 104.1(4) . 3 ?
C7 O4 Ag1 155.0(4) . 7_576 ?
Ag2 O4 Ag1 97.49(15) 3 7_576 ?
C7 O5 Er1 124.0(3) . . ?
C7 O5 Ag1 109.4(3) . 3 ?
Er1 O5 Ag1 105.33(15) . 3 ?
Ag2 O6 H6B 136.0 . . ?
C6 N1 C2 116.3(5) . . ?
C6 N1 Er1 123.8(4) . . ?
C2 N1 Er1 119.7(4) . . ?
O2 C1 O1 124.1(6) . . ?
O2 C1 C2 118.4(5) . . ?
O1 C1 C2 117.5(5) . . ?
N1 C2 C3 123.3(5) . . ?
N1 C2 C1 112.6(5) . . ?
C3 C2 C1 124.0(5) . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
O3 C4 C3 121.3(5) . . ?
O3 C4 C5 122.2(5) . . ?
C3 C4 C5 116.4(6) . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C6 C5 124.4(5) . . ?
N1 C6 C7 111.6(5) . . ?
C5 C6 C7 123.9(5) . . ?
O4 C7 O5 123.0(5) . . ?
O4 C7 C6 120.6(5) . . ?
O5 C7 C6 116.3(5) . . ?

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
O2 Ag1 Ag2 O4 161.08(18) . . . 3_545 ?
O4 Ag1 Ag2 O4 -75.78(16) 7_675 . . 3_545 ?
O5 Ag1 Ag2 O4 47.46(15) 3_545 . . 3_545 ?
Ag1 Ag1 Ag2 O4 -25.75(11) 2_565 . . 3_545 ?
O2 Ag1 Ag2 O4 -73.0(2) . . . 4_665 ?
O4 Ag1 Ag2 O4 50.1(2) 7_675 . . 4_665 ?
O5 Ag1 Ag2 O4 173.4(2) 3_545 . . 4_665 ?
Ag1 Ag1 Ag2 O4 100.16(18) 2_565 . . 4_665 ?
O2 Ag1 Ag2 O6 21.96(15) . . . . ?
O4 Ag1 Ag2 O6 145.10(11) 7_675 . . . ?
O5 Ag1 Ag2 O6 -91.66(11) 3_545 . . . ?
Ag1 Ag1 Ag2 O6 -164.87(5) 2_565 . . . ?
O2 Ag1 Ag2 Ag1 21.96(15) . . . 2_665 ?
O4 Ag1 Ag2 Ag1 145.10(11) 7_675 . . 2_665 ?
O5 Ag1 Ag2 Ag1 -91.66(11) 3_545 . . 2_665 ?
Ag1 Ag1 Ag2 Ag1 -164.87(5) 2_565 . . 2_665 ?
O3 Er1 O1 C1 -78.4(5) 6_556 . . . ?
O3 Er1 O1 C1 -168.9(4) 7_575 . . . ?
O1 Er1 O1 C1 80.4(5) 4_565 . . . ?
N1 Er1 O1 C1 -0.7(4) . . . . ?
N1 Er1 O1 C1 145.8(5) 4_565 . . . ?
O5 Er1 O1 C1 9.0(5) . . . . ?
O5 Er1 O1 C1 -150.0(5) 4_565 . . . ?
O4 Ag1 O2 C1 39.7(4) 7_675 . . . ?
O5 Ag1 O2 C1 -150.5(3) 3_545 . . . ?
Ag2 Ag1 O2 C1 131.0(3) . . . . ?
Ag1 Ag1 O2 C1 -45.0(4) 2_565 . . . ?
O3 Er1 O5 C7 74.1(4) 6_556 . . . ?
O3 Er1 O5 C7 160.4(4) 7_575 . . . ?
O1 Er1 O5 C7 -18.8(5) . . . . ?
O1 Er1 O5 C7 -98.7(4) 4_565 . . . ?
N1 Er1 O5 C7 -8.8(4) . . . . ?
N1 Er1 O5 C7 -136.3(4) 4_565 . . . ?
O5 Er1 O5 C7 116.3(4) 4_565 . . . ?
O3 Er1 O5 Ag1 -159.14(17) 6_556 . . 3 ?
O3 Er1 O5 Ag1 -72.82(15) 7_575 . . 3 ?
O1 Er1 O5 Ag1 108.00(18) . . . 3 ?
O1 Er1 O5 Ag1 28.08(14) 4_565 . . 3 ?
N1 Er1 O5 Ag1 117.97(19) . . . 3 ?
N1 Er1 O5 Ag1 -9.5(2) 4_565 . . 3 ?
O5 Er1 O5 Ag1 -116.91(13) 4_565 . . 3 ?
O3 Er1 N1 C6 -79.8(4) 6_556 . . . ?
O3 Er1 N1 C6 -6.7(5) 7_575 . . . ?
O1 Er1 N1 C6 179.8(5) . . . . ?
O1 Er1 N1 C6 84.1(4) 4_565 . . . ?
N1 Er1 N1 C6 129.3(4) 4_565 . . . ?
O5 Er1 N1 C6 8.3(4) . . . . ?
O5 Er1 N1 C6 -140.2(4) 4_565 . . . ?
O3 Er1 N1 C2 95.4(4) 6_556 . . . ?
O3 Er1 N1 C2 168.5(3) 7_575 . . . ?
O1 Er1 N1 C2 -5.0(4) . . . . ?
O1 Er1 N1 C2 -100.7(4) 4_565 . . . ?
N1 Er1 N1 C2 -55.4(4) 4_565 . . . ?
O5 Er1 N1 C2 -176.4(4) . . . . ?
O5 Er1 N1 C2 35.0(5) 4_565 . . . ?
Ag1 O2 C1 O1 -1.0(7) . . . . ?
Ag1 O2 C1 C2 -179.2(4) . . . . ?
Er1 O1 C1 O2 -172.4(4) . . . . ?
Er1 O1 C1 C2 5.8(7) . . . . ?
C6 N1 C2 C3 2.0(8) . . . . ?
Er1 N1 C2 C3 -173.5(4) . . . . ?
C6 N1 C2 C1 -175.3(5) . . . . ?
Er1 N1 C2 C1 9.1(6) . . . . ?
O2 C1 C2 N1 168.7(5) . . . . ?
O1 C1 C2 N1 -9.6(7) . . . . ?
O2 C1 C2 C3 -8.6(8) . . . . ?
O1 C1 C2 C3 173.1(5) . . . . ?
N1 C2 C3 C4 -2.7(8) . . . . ?
C1 C2 C3 C4 174.3(5) . . . . ?
Er1 O3 C4 C3 99.7(5) 6_656 . . . ?
Er1 O3 C4 C5 -76.2(6) 6_656 . . . ?
C2 C3 C4 O3 -173.1(5) . . . . ?
C2 C3 C4 C5 3.1(8) . . . . ?
O3 C4 C5 C6 173.2(5) . . . . ?
C3 C4 C5 C6 -2.9(8) . . . . ?
C2 N1 C6 C5 -2.0(8) . . . . ?
Er1 N1 C6 C5 173.4(4) . . . . ?
C2 N1 C6 C7 177.2(5) . . . . ?
Er1 N1 C6 C7 -7.4(6) . . . . ?
C4 C5 C6 N1 2.5(8) . . . . ?
C4 C5 C6 C7 -176.5(5) . . . . ?
Ag2 O4 C7 O5 6.4(6) 3 . . . ?
Ag1 O4 C7 O5 -142.2(7) 7_576 . . . ?
Ag2 O4 C7 C6 -175.2(4) 3 . . . ?
Ag1 O4 C7 C6 36.2(12) 7_576 . . . ?
Er1 O5 C7 O4 -173.0(4) . . . . ?
Ag1 O5 C7 O4 61.9(6) 3 . . . ?
Er1 O5 C7 C6 8.6(6) . . . . ?
Ag1 O5 C7 C6 -116.5(4) 3 . . . ?
N1 C6 C7 O4 -179.2(5) . . . . ?
C5 C6 C7 O4 0.0(8) . . . . ?
N1 C6 C7 O5 -0.7(7) . . . . ?
C5 C6 C7 O5 178.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.710
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.201


# Attachment '1.cif'

data_060506c
_database_code_depnum_ccdc_archive 'CCDC 637082'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H11 Ag3 Er N3 O13'
_chemical_formula_weight         1004.20

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   8.794(2)
_cell_length_b                   9.856(2)
_cell_length_c                   15.258(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.000(11)
_cell_angle_gamma                90.00
_cell_volume                     1217.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4464
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      28.27

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             942
_exptl_absorpt_coefficient_mu    5.867
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.473008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            5820
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2151
_reflns_number_gt                1965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0403P)²+8.5689P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2151
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0919
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Er1 Er 0.5000 0.12267(4) 0.7500 0.01625(15) Uani 1 2 d S . .
Ag1 Ag 0.0000 0.38493(14) 0.7500 0.0603(3) Uani 1 2 d S . .
Ag2 Ag 1.11489(8) -0.02308(8) 0.94081(5) 0.0502(2) Uani 1 1 d . . .
O1 O 0.6315(6) 0.0615(5) 0.6461(3) 0.0259(11) Uani 1 1 d . . .
O2 O 0.6775(7) 0.1038(6) 0.5162(4) 0.0382(14) Uani 1 1 d . . .
O3 O 0.2955(6) 0.2904(5) 0.7323(3) 0.0232(10) Uani 1 1 d . . .
O4 O 0.0849(6) 0.4093(6) 0.6377(4) 0.0342(13) Uani 1 1 d . . .
O5 O 0.7550(6) 0.0192(4) 0.8484(3) 0.0238(11) Uani 1 1 d . . .
O6 O 0.9160(6) -0.1608(5) 0.8890(4) 0.0348(13) Uani 1 1 d . . .
N1 N 0.3995(6) 0.2444(6) 0.6000(4) 0.0199(12) Uani 1 1 d . . .
N2 N 0.5000 -0.1250(7) 0.7500 0.0190(16) Uani 1 2 d S . .
C1 C 0.6023(8) 0.1208(7) 0.5692(5) 0.0244(15) Uani 1 1 d . . .
C2 C 0.4681(9) 0.2205(8) 0.5379(5) 0.0273(15) Uani 1 1 d . . .
C3 C 0.4138(12) 0.2854(12) 0.4530(6) 0.057(3) Uani 1 1 d . . .
H3 H 0.4639 0.2701 0.4103 0.069 Uiso 1 1 calc R . .
C4 C 0.2857(14) 0.3729(13) 0.4310(7) 0.073(4) Uani 1 1 d . . .
H4 H 0.2458 0.4166 0.3723 0.087 Uiso 1 1 calc R . .
C5 C 0.2139(11) 0.3976(10) 0.4955(6) 0.046(2) Uani 1 1 d . . .
H5 H 0.1269 0.4584 0.4824 0.055 Uiso 1 1 calc R . .
C6 C 0.2767(8) 0.3288(7) 0.5783(5) 0.0216(14) Uani 1 1 d . . .
C7 C 0.2123(8) 0.3435(7) 0.6558(5) 0.0214(14) Uani 1 1 d . . .
C8 C 0.7804(8) -0.1043(7) 0.8492(5) 0.0209(14) Uani 1 1 d . . .
C9 C 0.6374(7) -0.1920(6) 0.7974(4) 0.0175(13) Uani 1 1 d . . .
C10 C 0.6422(9) -0.3298(7) 0.7987(5) 0.0269(16) Uani 1 1 d . . .
H10 H 0.7407 -0.3752 0.8323 0.032 Uiso 1 1 calc R . .
C11 C 0.5000 -0.4016(11) 0.7500 0.032(2) Uani 1 2 d S . .
H11 H 0.5000 -0.4960 0.7500 0.039 Uiso 1 2 calc SR . .
O7 O 0.0000 0.1141(12) 0.7500 0.072(3) Uani 1 2 d S . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Er1 O1 2.376(5) 2_656 ?
Er1 O1 2.376(5) . ?
Er1 O3 2.379(4) . ?
Er1 O3 2.379(5) 2_656 ?
Er1 O5 2.385(5) 2_656 ?
Er1 O5 2.386(5) . ?
Er1 N1 2.425(5) 2_656 ?
Er1 N1 2.425(5) . ?
Er1 N2 2.441(7) . ?
Ag1 O4 2.133(5) 2_556 ?
Ag1 O4 2.133(5) . ?
Ag2 O2 2.095(5) 2_756 ?
Ag2 O6 2.109(5) . ?
Ag2 Ag2 3.2256(16) 3_757 ?
O1 C1 1.244(8) . ?
O2 C1 1.239(9) . ?
O2 Ag2 2.095(5) 2_756 ?
O3 C7 1.227(8) . ?
O4 C7 1.229(8) . ?
O5 C8 1.237(8) . ?
O6 C8 1.239(8) . ?
N1 C6 1.299(8) . ?
N1 C2 1.328(9) . ?
N2 C9 1.318(7) 2_656 ?
N2 C9 1.318(7) . ?
C1 C2 1.465(10) . ?
C2 C3 1.354(11) . ?
C3 C4 1.352(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.348(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.504(9) . ?
C8 C9 1.475(9) . ?
C9 C10 1.359(10) . ?
C10 C11 1.375(9) . ?
C10 H10 0.9300 . ?
C11 C10 1.375(9) 2_656 ?
C11 H11 0.9300 . ?

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
O1 Er1 O1 150.6(2) 2_656 . ?
O1 Er1 O3 73.04(16) 2_656 . ?
O1 Er1 O3 130.08(16) . . ?
O1 Er1 O3 130.09(16) 2_656 2_656 ?
O1 Er1 O3 73.04(17) . 2_656 ?
O3 Er1 O3 92.0(2) . 2_656 ?
O1 Er1 O5 74.27(17) 2_656 2_656 ?
O1 Er1 O5 93.11(17) . 2_656 ?
O3 Er1 O5 75.09(16) . 2_656 ?
O3 Er1 O5 148.36(16) 2_656 2_656 ?
O1 Er1 O5 93.11(17) 2_656 . ?
O1 Er1 O5 74.27(17) . . ?
O3 Er1 O5 148.36(16) . . ?
O3 Er1 O5 75.09(16) 2_656 . ?
O5 Er1 O5 129.4(2) 2_656 . ?
O1 Er1 N1 65.70(17) 2_656 2_656 ?
O1 Er1 N1 131.49(17) . 2_656 ?
O3 Er1 N1 75.16(17) . 2_656 ?
O3 Er1 N1 64.45(17) 2_656 2_656 ?
O5 Er1 N1 135.40(17) 2_656 2_656 ?
O5 Er1 N1 73.21(17) . 2_656 ?
O1 Er1 N1 131.49(17) 2_656 . ?
O1 Er1 N1 65.70(17) . . ?
O3 Er1 N1 64.45(17) . . ?
O3 Er1 N1 75.15(17) 2_656 . ?
O5 Er1 N1 73.21(17) 2_656 . ?
O5 Er1 N1 135.40(17) . . ?
N1 Er1 N1 120.7(3) 2_656 . ?
O1 Er1 N2 75.31(12) 2_656 . ?
O1 Er1 N2 75.31(12) . . ?
O3 Er1 N2 134.00(11) . . ?
O3 Er1 N2 134.00(11) 2_656 . ?
O5 Er1 N2 64.69(11) 2_656 . ?
O5 Er1 N2 64.69(11) . . ?
N1 Er1 N2 119.66(13) 2_656 . ?
N1 Er1 N2 119.66(13) . . ?
O4 Ag1 O4 167.1(3) 2_556 . ?
O2 Ag2 O6 174.3(2) 2_756 . ?
O2 Ag2 Ag2 113.62(16) 2_756 3_757 ?
O6 Ag2 Ag2 72.02(17) . 3_757 ?
C1 O1 Er1 122.4(4) . . ?
C1 O2 Ag2 119.9(5) . 2_756 ?
C7 O3 Er1 123.2(4) . . ?
C7 O4 Ag1 109.5(4) . . ?
C8 O5 Er1 123.3(4) . . ?
C8 O6 Ag2 113.1(4) . . ?
C6 N1 C2 119.8(6) . . ?
C6 N1 Er1 121.1(4) . . ?
C2 N1 Er1 119.0(4) . . ?
C9 N2 C9 119.8(7) 2_656 . ?
C9 N2 Er1 120.1(4) 2_656 . ?
C9 N2 Er1 120.1(4) . . ?
O2 C1 O1 125.8(7) . . ?
O2 C1 C2 116.5(6) . . ?
O1 C1 C2 117.7(6) . . ?
N1 C2 C3 120.6(7) . . ?
N1 C2 C1 114.9(6) . . ?
C3 C2 C1 124.5(7) . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 116.5(7) . . ?
C6 C5 H5 121.8 . . ?
C4 C5 H5 121.8 . . ?
N1 C6 C5 123.7(7) . . ?
N1 C6 C7 113.2(6) . . ?
C5 C6 C7 123.1(6) . . ?
O3 C7 O4 126.3(7) . . ?
O3 C7 C6 116.0(6) . . ?
O4 C7 C6 117.7(6) . . ?
O5 C8 O6 125.7(6) . . ?
O5 C8 C9 117.3(6) . . ?
O6 C8 C9 117.0(6) . . ?
N2 C9 C10 121.7(6) . . ?
N2 C9 C8 114.0(6) . . ?
C10 C9 C8 124.3(6) . . ?
C9 C10 C11 119.3(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C10 118.1(9) . 2_656 ?
C10 C11 H11 121.0 . . ?
C10 C11 H11 121.0 2_656 . ?

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
O1 Er1 O1 C1 137.8(5) 2_656 . . . ?
O3 Er1 O1 C1 1.9(6) . . . . ?
O3 Er1 O1 C1 -76.0(5) 2_656 . . . ?
O5 Er1 O1 C1 75.0(5) 2_656 . . . ?
O5 Er1 O1 C1 -154.9(6) . . . . ?
N1 Er1 O1 C1 -105.4(5) 2_656 . . . ?
N1 Er1 O1 C1 5.0(5) . . . . ?
N2 Er1 O1 C1 137.8(5) . . . . ?
O1 Er1 O3 C7 -142.9(5) 2_656 . . . ?
O1 Er1 O3 C7 16.2(6) . . . . ?
O3 Er1 O3 C7 85.6(5) 2_656 . . . ?
O5 Er1 O3 C7 -65.2(5) 2_656 . . . ?
O5 Er1 O3 C7 149.8(5) . . . . ?
N1 Er1 O3 C7 148.5(5) 2_656 . . . ?
N1 Er1 O3 C7 13.1(5) . . . . ?
N2 Er1 O3 C7 -94.4(5) . . . . ?
O4 Ag1 O4 C7 127.1(5) 2_556 . . . ?
O1 Er1 O5 C8 79.4(6) 2_656 . . . ?
O1 Er1 O5 C8 -73.6(6) . . . . ?
O3 Er1 O5 C8 141.5(5) . . . . ?
O3 Er1 O5 C8 -149.8(6) 2_656 . . . ?
O5 Er1 O5 C8 7.3(5) 2_656 . . . ?
N1 Er1 O5 C8 142.9(6) 2_656 . . . ?
N1 Er1 O5 C8 -100.2(6) . . . . ?
N2 Er1 O5 C8 7.3(5) . . . . ?
O2 Ag2 O6 C8 -122(2) 2_756 . . . ?
Ag2 Ag2 O6 C8 65.6(5) 3_757 . . . ?
O1 Er1 N1 C6 24.6(6) 2_656 . . . ?
O1 Er1 N1 C6 175.8(6) . . . . ?
O3 Er1 N1 C6 -6.8(5) . . . . ?
O3 Er1 N1 C6 -106.4(5) 2_656 . . . ?
O5 Er1 N1 C6 74.4(5) 2_656 . . . ?
O5 Er1 N1 C6 -156.0(5) . . . . ?
N1 Er1 N1 C6 -58.9(5) 2_656 . . . ?
N2 Er1 N1 C6 121.1(5) . . . . ?
O1 Er1 N1 C2 -153.2(5) 2_656 . . . ?
O1 Er1 N1 C2 -1.9(5) . . . . ?
O3 Er1 N1 C2 175.5(6) . . . . ?
O3 Er1 N1 C2 75.9(5) 2_656 . . . ?
O5 Er1 N1 C2 -103.3(5) 2_656 . . . ?
O5 Er1 N1 C2 26.3(6) . . . . ?
N1 Er1 N1 C2 123.4(5) 2_656 . . . ?
N2 Er1 N1 C2 -56.6(5) . . . . ?
O1 Er1 N2 C9 75.2(3) 2_656 . . 2_656 ?
O1 Er1 N2 C9 -104.8(3) . . . 2_656 ?
O3 Er1 N2 C9 27.4(4) . . . 2_656 ?
O3 Er1 N2 C9 -152.6(4) 2_656 . . 2_656 ?
O5 Er1 N2 C9 -4.1(3) 2_656 . . 2_656 ?
O5 Er1 N2 C9 175.9(3) . . . 2_656 ?
N1 Er1 N2 C9 125.5(4) 2_656 . . 2_656 ?
N1 Er1 N2 C9 -54.5(4) . . . 2_656 ?
O1 Er1 N2 C9 -104.8(3) 2_656 . . . ?
O1 Er1 N2 C9 75.2(3) . . . . ?
O3 Er1 N2 C9 -152.6(4) . . . . ?
O3 Er1 N2 C9 27.4(4) 2_656 . . . ?
O5 Er1 N2 C9 175.9(3) 2_656 . . . ?
O5 Er1 N2 C9 -4.1(3) . . . . ?
N1 Er1 N2 C9 -54.5(4) 2_656 . . . ?
N1 Er1 N2 C9 125.5(4) . . . . ?
Ag2 O2 C1 O1 -5.0(10) 2_756 . . . ?
Ag2 O2 C1 C2 174.5(5) 2_756 . . . ?
Er1 O1 C1 O2 172.3(6) . . . . ?
Er1 O1 C1 C2 -7.2(9) . . . . ?
C6 N1 C2 C3 1.4(12) . . . . ?
Er1 N1 C2 C3 179.2(7) . . . . ?
C6 N1 C2 C1 -178.4(6) . . . . ?
Er1 N1 C2 C1 -0.6(8) . . . . ?
O2 C1 C2 N1 -174.6(7) . . . . ?
O1 C1 C2 N1 5.0(10) . . . . ?
O2 C1 C2 C3 5.6(12) . . . . ?
O1 C1 C2 C3 -174.8(9) . . . . ?
N1 C2 C3 C4 -1.6(16) . . . . ?
C1 C2 C3 C4 178.2(10) . . . . ?
C2 C3 C4 C5 1.4(19) . . . . ?
C3 C4 C5 C6 -1.1(18) . . . . ?
C2 N1 C6 C5 -1.2(11) . . . . ?
Er1 N1 C6 C5 -178.9(7) . . . . ?
C2 N1 C6 C7 179.5(6) . . . . ?
Er1 N1 C6 C7 1.8(8) . . . . ?
C4 C5 C6 N1 1.0(15) . . . . ?
C4 C5 C6 C7 -179.7(9) . . . . ?
Er1 O3 C7 O4 164.6(6) . . . . ?
Er1 O3 C7 C6 -17.1(8) . . . . ?
Ag1 O4 C7 O3 -11.5(9) . . . . ?
Ag1 O4 C7 C6 170.2(5) . . . . ?
N1 C6 C7 O3 9.5(9) . . . . ?
C5 C6 C7 O3 -169.9(8) . . . . ?
N1 C6 C7 O4 -172.1(6) . . . . ?
C5 C6 C7 O4 8.6(11) . . . . ?
Er1 O5 C8 O6 169.9(6) . . . . ?
Er1 O5 C8 C9 -9.4(9) . . . . ?
Ag2 O6 C8 O5 -8.7(10) . . . . ?
Ag2 O6 C8 C9 170.6(5) . . . . ?
C9 N2 C9 C10 0.2(5) 2_656 . . . ?
Er1 N2 C9 C10 -179.8(5) . . . . ?
C9 N2 C9 C8 -178.5(6) 2_656 . . . ?
Er1 N2 C9 C8 1.5(6) . . . . ?
O5 C8 C9 N2 4.8(9) . . . . ?
O6 C8 C9 N2 -174.5(6) . . . . ?
O5 C8 C9 C10 -173.8(7) . . . . ?
O6 C8 C9 C10 6.9(11) . . . . ?
N2 C9 C10 C11 -0.5(10) . . . . ?
C8 C9 C10 C11 178.1(5) . . . . ?
C9 C10 C11 C10 0.2(5) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.666
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.192

