#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:54:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179430 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/27/4332753.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332753
loop_
_publ_author_name
'Gu, Xiaojun'
'Xue, Dongfeng'
_publ_section_title
;
 Spontaneously Resolved Homochiral 3D Lanthanide−Silver
 Heterometallic Coordination Framework with Extended Helical
 Ln−O−Ag Subunits
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9257
_journal_page_last               9261
_journal_paper_doi               10.1021/ic060806l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C20 H15 Ag Eu N3 O8'
_chemical_formula_weight         685.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.8098(6)
_cell_length_b                   11.8098(6)
_cell_length_c                   27.279(3)
_cell_measurement_temperature    273(2)
_cell_volume                     3294.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20884
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.773
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.024(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0450
_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)+(0.0182P)²+0.7601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                2398
_reflns_number_total             2845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060806lsup1.cif
_cod_data_source_block           ds1
_cod_original_sg_symbol_H-M      P6(1)22
_cod_database_code               4332753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+5/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/6'
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
Eu1 Eu 1.0000 0.86482(3) 0.3333 0.02407(8) Uani 1 2 d S
Ag1 Ag 0.75893(3) 0.51786(5) 0.2500 0.03722(13) Uani 1 2 d S
C2 C 0.8538(8) 0.3229(6) 0.1292(2) 0.082(3) Uani 1 1 d .
H2A H 0.8856 0.3504 0.0977 0.098 Uiso 1 1 calc R
C3 C 0.8198(5) 0.1993(5) 0.14362(16) 0.0308(10) Uani 1 1 d .
N1 N 0.8027(5) 0.3766(4) 0.20617(15) 0.0484(12) Uani 1 1 d .
C5 C 0.7708(6) 0.2572(5) 0.22053(18) 0.0467(13) Uani 1 1 d .
H5A H 0.7421 0.2332 0.2526 0.056 Uiso 1 1 calc R
O3 O 1.0655(3) 1.0584(3) 0.28740(12) 0.0486(9) Uani 1 1 d .
O4 O 0.9162(3) 0.6345(3) 0.30896(12) 0.0389(8) Uani 1 1 d .
C11 C 1.0000 0.4960(7) 0.3333 0.085(3) Uani 1 2 d S
H11A H 1.0706 0.5042 0.3533 0.128 Uiso 0.50 1 calc PR
H11B H 1.0109 0.4744 0.3004 0.128 Uiso 0.50 1 calc PR
H11C H 0.9185 0.4282 0.3463 0.128 Uiso 0.50 1 calc PR
C9 C 1.1300(3) 1.2601(6) 0.2500 0.0371(14) Uani 1 2 d S
C10 C 1.0561(3) 1.1122(6) 0.2500 0.0337(15) Uani 1 2 d S
C12 C 1.0000 0.6244(6) 0.3333 0.0393(15) Uani 1 2 d S
C1 C 0.8419(8) 0.4068(6) 0.1603(2) 0.092(3) Uani 1 1 d .
H1A H 0.8623 0.4888 0.1487 0.111 Uiso 1 1 calc R
C4 C 0.7776(5) 0.1669(5) 0.19113(17) 0.0398(13) Uani 1 1 d .
H4A H 0.7538 0.0843 0.2032 0.048 Uiso 1 1 calc R
C8 C 1.2022(6) 1.3304(5) 0.2898(2) 0.0594(17) Uani 1 1 d .
H8A H 1.2058 1.2877 0.3179 0.071 Uiso 1 1 calc R
N2 N 1.2673(4) 1.5346(7) 0.2500 0.091(3) Uani 1 2 d S
C7 C 1.2689(7) 1.4647(6) 0.2876(3) 0.080(2) Uani 1 1 d .
H7A H 1.3191 1.5099 0.3147 0.096 Uiso 1 1 calc R
C6 C 0.8283(4) 0.1042(4) 0.10934(16) 0.0308(11) Uani 1 1 d .
O1 O 0.8655(4) 0.1416(3) 0.06638(10) 0.0406(7) Uani 1 1 d .
O2 O 0.7969(3) -0.0071(3) 0.12600(11) 0.0393(8) 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
O2 Eu1 O2 162.34(16) 6 11_765
O2 Eu1 O3 82.45(11) 6 .
O2 Eu1 O3 83.43(12) 11_765 .
O2 Eu1 O3 83.43(12) 6 9_765
O2 Eu1 O3 82.45(11) 11_765 9_765
O3 Eu1 O3 73.59(16) . 9_765
O2 Eu1 O1 102.02(11) 6 7_655
O2 Eu1 O1 83.97(11) 11_765 7_655
O3 Eu1 O1 73.41(11) . 7_655
O3 Eu1 O1 145.47(12) 9_765 7_655
O2 Eu1 O1 83.97(11) 6 2_655
O2 Eu1 O1 102.02(11) 11_765 2_655
O3 Eu1 O1 145.47(12) . 2_655
O3 Eu1 O1 73.41(12) 9_765 2_655
O1 Eu1 O1 140.72(16) 7_655 2_655
O2 Eu1 O4 73.16(11) 6 .
O2 Eu1 O4 124.45(11) 11_765 .
O3 Eu1 O4 132.51(11) . .
O3 Eu1 O4 139.81(12) 9_765 .
O1 Eu1 O4 72.77(11) 7_655 .
O1 Eu1 O4 72.06(11) 2_655 .
O2 Eu1 O4 124.45(11) 6 9_765
O2 Eu1 O4 73.16(11) 11_765 9_765
O3 Eu1 O4 139.81(12) . 9_765
O3 Eu1 O4 132.51(11) 9_765 9_765
O1 Eu1 O4 72.06(11) 7_655 9_765
O1 Eu1 O4 72.77(11) 2_655 9_765
O4 Eu1 O4 51.96(14) . 9_765
O2 Eu1 C12 98.83(8) 6 .
O2 Eu1 C12 98.83(8) 11_765 .
O3 Eu1 C12 143.20(8) . .
O3 Eu1 C12 143.20(8) 9_765 .
O1 Eu1 C12 70.36(8) 7_655 .
O1 Eu1 C12 70.36(8) 2_655 .
O4 Eu1 C12 25.98(7) . .
O4 Eu1 C12 25.98(7) 9_765 .
N1 Ag1 N1 102.6(2) . 11_655
N1 Ag1 O4 112.70(14) . .
N1 Ag1 O4 104.92(14) 11_655 .
N1 Ag1 O4 104.92(14) . 11_655
N1 Ag1 O4 112.70(14) 11_655 11_655
O4 Ag1 O4 118.06(16) . 11_655
C3 C2 C1 121.0(5) . .
C2 C3 C4 116.3(5) . .
C2 C3 C6 121.8(4) . .
C4 C3 C6 122.0(4) . .
C1 N1 C5 116.2(4) . .
C1 N1 Ag1 118.1(3) . .
C5 N1 Ag1 124.7(3) . .
N1 C5 C4 124.1(5) . .
C10 O3 Eu1 149.5(4) . .
C12 O4 Ag1 138.7(3) . .
C12 O4 Eu1 93.5(3) . .
Ag1 O4 Eu1 126.90(13) . .
C8 C9 C8 116.9(7) . 11_655
C8 C9 C10 121.6(3) . .
C8 C9 C10 121.6(3) 11_655 .
O3 C10 O3 127.2(6) 11_655 .
O3 C10 C9 116.4(3) 11_655 .
O3 C10 C9 116.4(3) . .
O4 C12 O4 120.9(6) . 9_765
O4 C12 C11 119.5(3) . .
O4 C12 C11 119.5(3) 9_765 .
O4 C12 Eu1 60.5(3) . .
O4 C12 Eu1 60.5(3) 9_765 .
C11 C12 Eu1 180.000(2) . .
N1 C1 C2 122.9(5) . .
C5 C4 C3 119.4(5) . .
C9 C8 C7 119.2(6) . .
C7 N2 C7 114.6(8) . 11_655
N2 C7 C8 125.0(7) . .
O1 C6 O2 125.1(4) . .
O1 C6 C3 117.5(4) . .
O2 C6 C3 117.4(4) . .
C6 O1 Eu1 124.6(3) . 3_664
C6 O2 Eu1 146.8(3) . 5_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.318(3) 6
Eu1 O2 2.318(3) 11_765
Eu1 O3 2.372(3) .
Eu1 O3 2.372(3) 9_765
Eu1 O1 2.462(3) 7_655
Eu1 O1 2.462(3) 2_655
Eu1 O4 2.475(3) .
Eu1 O4 2.475(3) 9_765
Eu1 C12 2.839(7) .
Ag1 N1 2.311(4) .
Ag1 N1 2.311(4) 11_655
Ag1 O4 2.319(3) .
Ag1 O4 2.319(3) 11_655
C2 C3 1.364(7) .
C2 C1 1.364(7) .
C3 C4 1.373(6) .
C3 C6 1.504(6) .
N1 C1 1.319(6) .
N1 C5 1.325(6) .
C5 C4 1.368(6) .
O3 C10 1.236(4) .
O4 C12 1.246(4) .
C11 C12 1.516(9) .
C9 C8 1.374(6) .
C9 C8 1.374(6) 11_655
C9 C10 1.513(8) .
C10 O3 1.236(4) 11_655
C12 O4 1.246(4) 9_765
C8 C7 1.375(8) .
N2 C7 1.324(8) .
N2 C7 1.324(8) 11_655
C6 O1 1.252(5) .
C6 O2 1.258(5) .
O1 Eu1 2.462(3) 3_664
O2 Eu1 2.318(3) 5_554
