#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302734.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_4302734
loop_
_publ_author_name
'Yue-Peng Cai'
'Xiu-Xia Zhou'
'Zheng-Yuan Zhou'
'Shi-Zheng Zhu'
'Praveen K. Thallapally'
'Jun Liu'
_publ_contact_author_address
;      
Energy and Environment Division
Pacific Northwest National Laboratory
Richland, WA 99352   USA
;
_publ_contact_author_email       praveen.thallapally@pnl.gov
_publ_contact_author_fax         '+1 (509)371 7249'
_publ_contact_author_name        'Praveen K. Thallapally'
_publ_contact_author_phone       '+1 (509)371 7183'
_publ_section_title
;
Single-Crystal-to-Single-Crystal Transformation in a One-Dimensional
Ag-Eu Helical System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6341
_journal_page_last               6343
_journal_paper_doi               10.1021/ic9007125
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C14 H11 Ag Eu N2 O11'
_chemical_formula_sum            'C14 H11 Ag Eu N2 O11'
_chemical_formula_weight         643.08
_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                 107.336(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1631(10)
_cell_length_b                   13.3791(7)
_cell_length_c                   7.3656(4)
_cell_measurement_reflns_used    4948
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      2.23
_cell_volume                     1802.65(17)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5481
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    4.599
_exptl_absorpt_correction_T_max  0.5086
_exptl_absorpt_correction_T_min  0.3810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00042(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   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0362P)²+1.6378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                1541
_reflns_number_total             1648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9007125_si_001_3.cif
_cod_data_source_block           compound_3_for_CCDC_#717402
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1802.64(17)
_cod_database_code               4302734
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 1.0000 0.828926(17) 0.7500 0.02084(6) Uani 1 2 d S . .
Ag1 Ag 1.0000 0.56846(4) 1.2500 0.0722(2) Uani 1 2 d S . .
O1 O 0.92143(13) 0.87671(17) 0.4233(3) 0.0261(6) Uani 1 1 d . . .
O2 O 0.84114(16) 0.8353(2) 0.1451(4) 0.0458(8) Uani 1 1 d . . .
O3 O 0.96979(14) 0.69734(18) 0.9458(3) 0.0291(7) Uani 1 1 d . . .
O4 O 0.91100(18) 0.5601(2) 0.9833(4) 0.0541(9) Uani 1 1 d . . .
O5 O 0.90239(12) 0.90233(16) 0.8785(3) 0.0266(6) Uani 1 1 d D . .
H5A H 0.8903(6) 0.8680(6) 0.9595(11) 0.040 Uiso 1 1 d D . .
H5B H 0.9053(15) 0.9641(4) 0.898(3) 0.040 Uiso 1 1 d D . .
O6 O 1.0000 1.0138(2) 0.7500 0.0272(9) Uani 1 2 d SD . .
H6A H 0.9720(4) 1.0500(8) 0.7902(17) 0.041 Uiso 0.50 1 d PD . .
N1 N 0.88464(14) 0.72347(19) 0.5954(4) 0.0195(7) Uani 1 1 d . . .
C1 C 0.87000(18) 0.8228(3) 0.3159(5) 0.0243(9) Uani 1 1 d . . .
C2 C 0.84425(17) 0.7384(2) 0.4152(4) 0.0194(8) Uani 1 1 d . . .
C3 C 0.78389(19) 0.6802(2) 0.3264(5) 0.0244(9) Uani 1 1 d . . .
H3 H 0.7571 0.6916 0.2003 0.029 Uiso 1 1 calc R . .
C4 C 0.76450(19) 0.6043(3) 0.4309(5) 0.0283(9) Uani 1 1 d . . .
H4 H 0.7233 0.5655 0.3769 0.034 Uiso 1 1 calc R . .
C5 C 0.80705(19) 0.5871(3) 0.6156(5) 0.0283(9) Uani 1 1 d . . .
H5 H 0.7955 0.5358 0.6869 0.034 Uiso 1 1 calc R . .
C6 C 0.86739(18) 0.6478(2) 0.6929(5) 0.0224(8) Uani 1 1 d . . .
C7 C 0.9192(2) 0.6343(3) 0.8889(5) 0.0304(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
O3 Eu1 O3 88.22(12) 2_756 . ?
O3 Eu1 O6 135.89(6) 2_756 . ?
O3 Eu1 O6 135.89(6) . . ?
O3 Eu1 O1 124.55(8) 2_756 2_756 ?
O3 Eu1 O1 78.37(8) . 2_756 ?
O6 Eu1 O1 75.25(5) . 2_756 ?
O3 Eu1 O1 78.37(8) 2_756 . ?
O3 Eu1 O1 124.55(8) . . ?
O6 Eu1 O1 75.25(5) . . ?
O1 Eu1 O1 150.51(10) 2_756 . ?
O3 Eu1 O5 74.24(8) 2_756 2_756 ?
O3 Eu1 O5 145.93(8) . 2_756 ?
O6 Eu1 O5 67.19(5) . 2_756 ?
O1 Eu1 O5 87.76(8) 2_756 2_756 ?
O1 Eu1 O5 80.89(7) . 2_756 ?
O3 Eu1 O5 145.93(8) 2_756 . ?
O3 Eu1 O5 74.24(8) . . ?
O6 Eu1 O5 67.19(5) . . ?
O1 Eu1 O5 80.89(7) 2_756 . ?
O1 Eu1 O5 87.76(8) . . ?
O5 Eu1 O5 134.37(10) 2_756 . ?
O3 Eu1 N1 70.71(9) 2_756 . ?
O3 Eu1 N1 63.00(8) . . ?
O6 Eu1 N1 123.10(6) . . ?
O1 Eu1 N1 138.70(8) 2_756 . ?
O1 Eu1 N1 61.76(8) . . ?
O5 Eu1 N1 132.64(8) 2_756 . ?
O5 Eu1 N1 75.30(8) . . ?
O3 Eu1 N1 63.00(8) 2_756 2_756 ?
O3 Eu1 N1 70.71(9) . 2_756 ?
O6 Eu1 N1 123.10(6) . 2_756 ?
O1 Eu1 N1 61.76(8) 2_756 2_756 ?
O1 Eu1 N1 138.70(8) . 2_756 ?
O5 Eu1 N1 75.30(8) 2_756 2_756 ?
O5 Eu1 N1 132.64(8) . 2_756 ?
N1 Eu1 N1 113.79(11) . 2_756 ?
O4 Ag1 O4 174.14(16) . 2_757 ?
C1 O1 Eu1 125.3(2) . . ?
C7 O3 Eu1 125.4(2) . . ?
C7 O4 Ag1 105.4(2) . . ?
Eu1 O5 H5A 116.4(8) . . ?
Eu1 O5 H5B 115.3(19) . . ?
H5A O5 H5B 115.9(17) . . ?
Eu1 O6 H6A 125.3(9) . . ?
C2 N1 C6 118.9(3) . . ?
C2 N1 Eu1 121.5(2) . . ?
C6 N1 Eu1 119.51(18) . . ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 C2 115.1(3) . . ?
N1 C2 C3 122.6(3) . . ?
N1 C2 C1 114.7(3) . . ?
C3 C2 C1 122.7(3) . . ?
C2 C3 C4 118.2(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 122.1(3) . . ?
N1 C6 C7 114.1(3) . . ?
C5 C6 C7 123.8(3) . . ?
O4 C7 O3 124.1(3) . . ?
O4 C7 C6 118.3(3) . . ?
O3 C7 C6 117.6(3) . . ?
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 O3 2.452(3) 2_756 ?
Eu1 O3 2.452(3) . ?
Eu1 O6 2.473(3) . ?
Eu1 O1 2.512(2) 2_756 ?
Eu1 O1 2.512(2) . ?
Eu1 O5 2.533(3) 2_756 ?
Eu1 O5 2.533(3) . ?
Eu1 N1 2.583(2) . ?
Eu1 N1 2.583(2) 2_756 ?
Ag1 O4 2.187(3) . ?
Ag1 O4 2.187(3) 2_757 ?
O1 C1 1.285(4) . ?
O2 C1 1.226(4) . ?
O3 C7 1.258(4) . ?
O4 C7 1.248(5) . ?
O5 H5A 0.838(7) . ?
O5 H5B 0.838(6) . ?
O6 H6A 0.840(8) . ?
N1 C2 1.337(4) . ?
N1 C6 1.339(4) . ?
C1 C2 1.507(5) . ?
C2 C3 1.386(4) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.500(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O2 0.838(7) 1.927(9) 2.722(4) 157.9(10) 1_556
O5 H5B O1 0.838(6) 2.152(6) 2.985(3) 172(3) 6_576
O6 H6A O1 0.840(8) 1.851(9) 2.681(3) 169.3(12) 6_576
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
O3 Eu1 O1 C1 61.9(3) 2_756 . . . ?
O3 Eu1 O1 C1 -17.7(3) . . . . ?
O6 Eu1 O1 C1 -153.8(3) . . . . ?
O1 Eu1 O1 C1 -153.8(3) 2_756 . . . ?
O5 Eu1 O1 C1 137.6(3) 2_756 . . . ?
O5 Eu1 O1 C1 -86.8(3) . . . . ?
N1 Eu1 O1 C1 -12.3(3) . . . . ?
N1 Eu1 O1 C1 82.5(3) 2_756 . . . ?
O3 Eu1 O3 C7 -63.3(3) 2_756 . . . ?
O6 Eu1 O3 C7 116.7(3) . . . . ?
O1 Eu1 O3 C7 170.8(3) 2_756 . . . ?
O1 Eu1 O3 C7 11.2(3) . . . . ?
O5 Eu1 O3 C7 -121.3(3) 2_756 . . . ?
O5 Eu1 O3 C7 87.1(3) . . . . ?
N1 Eu1 O3 C7 5.9(3) . . . . ?
N1 Eu1 O3 C7 -125.3(3) 2_756 . . . ?
O4 Ag1 O4 C7 -147.1(3) 2_757 . . . ?
O3 Eu1 N1 C2 -80.3(3) 2_756 . . . ?
O3 Eu1 N1 C2 -178.4(3) . . . . ?
O6 Eu1 N1 C2 52.5(3) . . . . ?
O1 Eu1 N1 C2 158.9(2) 2_756 . . . ?
O1 Eu1 N1 C2 6.6(2) . . . . ?
O5 Eu1 N1 C2 -35.8(3) 2_756 . . . ?
O5 Eu1 N1 C2 102.0(3) . . . . ?
N1 Eu1 N1 C2 -127.5(3) 2_756 . . . ?
O3 Eu1 N1 C6 95.2(3) 2_756 . . . ?
O3 Eu1 N1 C6 -3.0(2) . . . . ?
O6 Eu1 N1 C6 -132.0(2) . . . . ?
O1 Eu1 N1 C6 -25.6(3) 2_756 . . . ?
O1 Eu1 N1 C6 -178.0(3) . . . . ?
O5 Eu1 N1 C6 139.7(2) 2_756 . . . ?
O5 Eu1 N1 C6 -82.5(3) . . . . ?
N1 Eu1 N1 C6 48.0(2) 2_756 . . . ?
Eu1 O1 C1 O2 -164.8(3) . . . . ?
Eu1 O1 C1 C2 15.9(4) . . . . ?
C6 N1 C2 C3 1.8(5) . . . . ?
Eu1 N1 C2 C3 177.2(3) . . . . ?
C6 N1 C2 C1 -177.6(3) . . . . ?
Eu1 N1 C2 C1 -2.2(4) . . . . ?
O2 C1 C2 N1 172.4(3) . . . . ?
O1 C1 C2 N1 -8.2(5) . . . . ?
O2 C1 C2 C3 -7.0(5) . . . . ?
O1 C1 C2 C3 172.4(3) . . . . ?
N1 C2 C3 C4 0.8(5) . . . . ?
C1 C2 C3 C4 -179.8(3) . . . . ?
C2 C3 C4 C5 -2.3(5) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C2 N1 C6 C5 -2.9(5) . . . . ?
Eu1 N1 C6 C5 -178.5(3) . . . . ?
C2 N1 C6 C7 176.3(3) . . . . ?
Eu1 N1 C6 C7 0.7(4) . . . . ?
C4 C5 C6 N1 1.4(6) . . . . ?
C4 C5 C6 C7 -177.7(4) . . . . ?
Ag1 O4 C7 O3 0.0(5) . . . . ?
Ag1 O4 C7 C6 177.9(3) . . . . ?
Eu1 O3 C7 O4 170.0(3) . . . . ?
Eu1 O3 C7 C6 -7.9(5) . . . . ?
N1 C6 C7 O4 -173.7(4) . . . . ?
C5 C6 C7 O4 5.5(6) . . . . ?
N1 C6 C7 O3 4.3(5) . . . . ?
C5 C6 C7 O3 -176.5(4) . . . . ?
