#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:43:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179074 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/36/4303675.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_4303675
loop_
_publ_author_name
'Xiao-Qing Zhao'
'Bin Zhao'
'Shi Wei'
'Peng Cheng'
_publ_section_title
;
Synthesis, Structures, and Luminescent and Magnetic Properties of Ln-Ag
Heterometal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11048
_journal_page_last               11057
_journal_paper_doi               10.1021/ic901291b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C14 H12 Ag Eu N2 O13'
_chemical_formula_sum            'C14 H12 Ag Eu N2 O13'
_chemical_formula_weight         676.09
_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                 99.748(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0281(10)
_cell_length_b                   10.3800(14)
_cell_length_c                   20.589(3)
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.24
_cell_volume                     1690.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4188
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    4.918
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.411221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.590
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0118(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1501
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.353
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0275P)²+0.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                1424
_reflns_number_total             1501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901291b_si_001_05.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4303675
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 0.54041(3) 0.2500 0.01333(18) Uani 1 2 d SD . .
Ag1 Ag 0.0000 0.61658(5) 0.2500 0.02216(19) Uani 1 2 d S . .
C1 C 0.8441(5) 0.4842(4) 0.3626(2) 0.0151(9) Uani 1 1 d . . .
C2 C 0.7289(5) 0.5458(4) 0.4049(2) 0.0145(9) Uani 1 1 d . . .
C3 C 0.7740(5) 0.5581(4) 0.4721(2) 0.0195(10) Uani 1 1 d . . .
H3A H 0.8776 0.5270 0.4934 0.023 Uiso 1 1 calc R . .
C4 C 0.6645(5) 0.6170(4) 0.50778(19) 0.0171(9) Uani 1 1 d . . .
C5 C 0.5078(5) 0.6594(4) 0.4751(2) 0.0166(9) Uani 1 1 d . . .
H5 H 0.4314 0.6998 0.4977 0.020 Uiso 1 1 calc R . .
C6 C 0.4701(5) 0.6390(4) 0.40740(19) 0.0145(8) Uani 1 1 d . . .
C7 C 0.2998(5) 0.6690(4) 0.3676(2) 0.0161(10) Uani 1 1 d . . .
N1 N 0.5795(4) 0.5869(3) 0.37184(15) 0.0141(7) Uani 1 1 d . . .
O1 O 0.7825(3) 0.4724(3) 0.30152(14) 0.0208(7) Uani 1 1 d . . .
O2 O 0.9854(4) 0.4488(3) 0.38870(15) 0.0277(8) Uani 1 1 d . . .
O3 O 0.7047(3) 0.6331(3) 0.57366(13) 0.0215(7) Uani 1 1 d . . .
H3 H 0.7947 0.5969 0.5872 0.032 Uiso 1 1 calc R . .
O4 O 0.1942(3) 0.7282(3) 0.39309(14) 0.0254(7) Uani 1 1 d . . .
O5 O 0.2758(3) 0.6250(3) 0.30827(14) 0.0194(7) Uani 1 1 d . . .
O6 O 0.4414(4) 0.3433(3) 0.31095(15) 0.0219(7) Uani 1 1 d D . .
H6A H 0.5244 0.3070 0.3416 0.026 Uiso 1 1 d RD . .
H6B H 0.3787 0.3483 0.3380 0.026 Uiso 1 1 d RD . .
O7 O 0.5000 0.7776(5) 0.2500 0.0376(13) Uani 1 2 d S . .
H7A H 0.5732 0.8220 0.2347 0.045 Uiso 1 1 d 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'
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
O1 Eu1 O1 146.35(15) 2_655 . ?
O1 Eu1 O7 106.83(7) 2_655 . ?
O1 Eu1 O7 106.83(7) . . ?
O1 Eu1 O5 126.02(9) 2_655 2_655 ?
O1 Eu1 O5 67.43(10) . 2_655 ?
O7 Eu1 O5 69.33(7) . 2_655 ?
O1 Eu1 O5 67.43(10) 2_655 . ?
O1 Eu1 O5 126.02(9) . . ?
O7 Eu1 O5 69.33(7) . . ?
O5 Eu1 O5 138.65(15) 2_655 . ?
O1 Eu1 O6 77.52(10) 2_655 2_655 ?
O1 Eu1 O6 74.92(10) . 2_655 ?
O7 Eu1 O6 145.38(7) . 2_655 ?
O5 Eu1 O6 80.37(10) 2_655 2_655 ?
O5 Eu1 O6 138.45(10) . 2_655 ?
O1 Eu1 O6 74.92(10) 2_655 . ?
O1 Eu1 O6 77.52(10) . . ?
O7 Eu1 O6 145.38(7) . . ?
O5 Eu1 O6 138.45(10) 2_655 . ?
O5 Eu1 O6 80.37(10) . . ?
O6 Eu1 O6 69.25(14) 2_655 . ?
O1 Eu1 N1 123.12(9) 2_655 . ?
O1 Eu1 N1 64.15(10) . . ?
O7 Eu1 N1 79.00(8) . . ?
O5 Eu1 N1 109.25(9) 2_655 . ?
O5 Eu1 N1 62.32(9) . . ?
O6 Eu1 N1 128.34(10) 2_655 . ?
O6 Eu1 N1 72.17(11) . . ?
O1 Eu1 N1 64.15(10) 2_655 2_655 ?
O1 Eu1 N1 123.12(9) . 2_655 ?
O7 Eu1 N1 79.00(8) . 2_655 ?
O5 Eu1 N1 62.32(9) 2_655 2_655 ?
O5 Eu1 N1 109.25(9) . 2_655 ?
O6 Eu1 N1 72.17(11) 2_655 2_655 ?
O6 Eu1 N1 128.34(10) . 2_655 ?
N1 Eu1 N1 158.00(16) . 2_655 ?
O5 Ag1 O5 175.72(16) . 2 ?
O2 C1 O1 125.4(4) . . ?
O2 C1 C2 118.9(4) . . ?
O1 C1 C2 115.7(3) . . ?
N1 C2 C3 122.7(4) . . ?
N1 C2 C1 115.0(3) . . ?
C3 C2 C1 122.4(4) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
O3 C4 C3 121.5(4) . . ?
O3 C4 C5 119.3(4) . . ?
C3 C4 C5 119.2(4) . . ?
C6 C5 C4 117.4(4) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
N1 C6 C5 123.6(4) . . ?
N1 C6 C7 113.8(3) . . ?
C5 C6 C7 122.6(4) . . ?
O4 C7 O5 125.2(4) . . ?
O4 C7 C6 119.9(4) . . ?
O5 C7 C6 114.8(4) . . ?
C2 N1 C6 117.4(3) . . ?
C2 N1 Eu1 119.7(3) . . ?
C6 N1 Eu1 122.5(2) . . ?
C1 O1 Eu1 125.2(3) . . ?
C4 O3 H3 109.5 . . ?
C7 O5 Ag1 118.5(2) . . ?
C7 O5 Eu1 125.4(2) . . ?
Ag1 O5 Eu1 116.10(11) . . ?
Eu1 O6 H6A 120.5 . . ?
Eu1 O6 H6B 119.0 . . ?
H6A O6 H6B 91.1 . . ?
Eu1 O7 H7A 122.9 . . ?
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 O1 2.440(3) 2_655 ?
Eu1 O1 2.440(3) . ?
Eu1 O7 2.462(5) . ?
Eu1 O5 2.486(3) 2_655 ?
Eu1 O5 2.486(3) . ?
Eu1 O6 2.487(3) 2_655 ?
Eu1 O6 2.487(3) . ?
Eu1 N1 2.528(3) . ?
Eu1 N1 2.528(3) 2_655 ?
Ag1 O5 2.334(3) . ?
Ag1 O5 2.334(3) 2 ?
C1 O2 1.226(5) . ?
C1 O1 1.277(5) . ?
C1 C2 1.515(5) . ?
C2 N1 1.345(5) . ?
C2 C3 1.376(6) . ?
C3 C4 1.380(6) . ?
C3 H3A 0.9300 . ?
C4 O3 1.350(5) . ?
C4 C5 1.393(5) . ?
C5 C6 1.392(6) . ?
C5 H5 0.9300 . ?
C6 N1 1.348(5) . ?
C6 C7 1.503(6) . ?
C7 O4 1.234(5) . ?
C7 O5 1.287(5) . ?
O3 H3 0.8200 . ?
O6 H6A 0.9171 . ?
O6 H6B 0.8122 . ?
O7 H7A 0.8481 . ?
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 C1 C2 N1 177.2(4) . . . . ?
O1 C1 C2 N1 -3.6(5) . . . . ?
O2 C1 C2 C3 -3.1(6) . . . . ?
O1 C1 C2 C3 176.1(4) . . . . ?
N1 C2 C3 C4 -1.3(6) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C2 C3 C4 O3 -178.9(4) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
O3 C4 C5 C6 -178.9(4) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 N1 -3.5(6) . . . . ?
C4 C5 C6 C7 174.2(4) . . . . ?
N1 C6 C7 O4 -173.0(4) . . . . ?
C5 C6 C7 O4 9.1(6) . . . . ?
N1 C6 C7 O5 9.0(5) . . . . ?
C5 C6 C7 O5 -168.8(4) . . . . ?
C3 C2 N1 C6 -1.7(6) . . . . ?
C1 C2 N1 C6 178.1(4) . . . . ?
C3 C2 N1 Eu1 -174.3(3) . . . . ?
C1 C2 N1 Eu1 5.4(4) . . . . ?
C5 C6 N1 C2 4.1(6) . . . . ?
C7 C6 N1 C2 -173.7(3) . . . . ?
C5 C6 N1 Eu1 176.6(3) . . . . ?
C7 C6 N1 Eu1 -1.3(5) . . . . ?
O1 Eu1 N1 C2 138.1(3) 2_655 . . . ?
O1 Eu1 N1 C2 -3.9(3) . . . . ?
O7 Eu1 N1 C2 -118.9(3) . . . . ?
O5 Eu1 N1 C2 -55.5(3) 2_655 . . . ?
O5 Eu1 N1 C2 168.8(3) . . . . ?
O6 Eu1 N1 C2 37.3(3) 2_655 . . . ?
O6 Eu1 N1 C2 80.5(3) . . . . ?
N1 Eu1 N1 C2 -118.9(3) 2_655 . . . ?
O1 Eu1 N1 C6 -34.2(4) 2_655 . . . ?
O1 Eu1 N1 C6 -176.2(3) . . . . ?
O7 Eu1 N1 C6 68.9(3) . . . . ?
O5 Eu1 N1 C6 132.2(3) 2_655 . . . ?
O5 Eu1 N1 C6 -3.4(3) . . . . ?
O6 Eu1 N1 C6 -134.9(3) 2_655 . . . ?
O6 Eu1 N1 C6 -91.7(3) . . . . ?
N1 Eu1 N1 C6 68.9(3) 2_655 . . . ?
O2 C1 O1 Eu1 179.2(3) . . . . ?
C2 C1 O1 Eu1 0.0(5) . . . . ?
O1 Eu1 O1 C1 -109.7(4) 2_655 . . . ?
O7 Eu1 O1 C1 70.3(4) . . . . ?
O5 Eu1 O1 C1 128.7(4) 2_655 . . . ?
O5 Eu1 O1 C1 -6.0(4) . . . . ?
O6 Eu1 O1 C1 -145.7(4) 2_655 . . . ?
O6 Eu1 O1 C1 -74.1(4) . . . . ?
N1 Eu1 O1 C1 1.9(3) . . . . ?
N1 Eu1 O1 C1 158.0(3) 2_655 . . . ?
O4 C7 O5 Ag1 -13.4(5) . . . . ?
C6 C7 O5 Ag1 164.4(3) . . . . ?
O4 C7 O5 Eu1 168.6(3) . . . . ?
C6 C7 O5 Eu1 -13.6(5) . . . . ?
O5 Ag1 O5 C7 67.4(3) 2 . . . ?
O5 Ag1 O5 Eu1 -114.31(12) 2 . . . ?
O1 Eu1 O5 C7 161.9(3) 2_655 . . . ?
O1 Eu1 O5 C7 17.6(4) . . . . ?
O7 Eu1 O5 C7 -78.6(3) . . . . ?
O5 Eu1 O5 C7 -78.6(3) 2_655 . . . ?
O6 Eu1 O5 C7 127.2(3) 2_655 . . . ?
O6 Eu1 O5 C7 84.3(3) . . . . ?
N1 Eu1 O5 C7 9.5(3) . . . . ?
N1 Eu1 O5 C7 -148.3(3) 2_655 . . . ?
O1 Eu1 O5 Ag1 -16.20(12) 2_655 . . . ?
O1 Eu1 O5 Ag1 -160.53(12) . . . . ?
O7 Eu1 O5 Ag1 103.26(13) . . . . ?
O5 Eu1 O5 Ag1 103.26(13) 2_655 . . . ?
O6 Eu1 O5 Ag1 -50.9(2) 2_655 . . . ?
O6 Eu1 O5 Ag1 -93.77(14) . . . . ?
N1 Eu1 O5 Ag1 -168.60(19) . . . . ?
N1 Eu1 O5 Ag1 33.62(17) 2_655 . . . ?
