#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016920.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_7016920
loop_
_publ_author_name
'Yang, Xiaoping'
'Lam, Daniel'
'Chan, Christopher'
'Stanley, Julie M.'
'Jones, Richard A.'
'Holliday, Bradley J.'
'Wong, Wai-Kwok'
_publ_section_title
;
 Construction of 1-D 4f and 3d-4f coordination polymers with flexible
 Schiff base ligands.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9795
_journal_page_last               9801
_journal_paper_doi               10.1039/c1dt11036e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '2(C16 H20 Eu N O8), 2(C H3 O0.50), 2(O)'
_chemical_formula_sum            'C34 H46 Eu2 N2 O19'
_chemical_formula_weight         1090.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.260(5)
_cell_angle_beta                 90.776(4)
_cell_angle_gamma                98.218(5)
_cell_formula_units_Z            1
_cell_length_a                   8.815(5)
_cell_length_b                   12.074(5)
_cell_length_c                   13.158(4)
_cell_measurement_reflns_used    3846
_cell_measurement_temperature    223(1)
_cell_measurement_theta_max      31.7418
_cell_measurement_theta_min      1.6329
_cell_volume                     1313.7(10)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      223(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11444
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.835
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.0124(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0961P)²+2.4904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1857
_reflns_number_gt                3975
_reflns_number_total             4626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11036e.txt
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.06791(5) 0.16489(4) 0.09532(3) 0.0327(2) Uani 1 1 d .
N1 N 0.2123(9) 0.5235(7) 0.0258(6) 0.0375(18) Uani 1 1 d .
O1 O -0.0398(8) 0.3127(6) 0.2688(5) 0.0422(16) Uani 1 1 d .
O2 O 0.1017(7) 0.3693(5) 0.1134(5) 0.0377(15) Uani 1 1 d .
O3 O 0.3539(8) 0.2264(6) 0.1002(6) 0.0476(17) Uani 1 1 d .
O4 O 0.2554(8) 0.2071(7) 0.2479(6) 0.0534(19) Uani 1 1 d .
O5 O 0.1138(9) 0.1456(6) -0.0879(5) 0.0451(16) Uani 1 1 d .
O6 O 0.0725(8) -0.0471(6) -0.1876(5) 0.0439(16) Uani 1 1 d .
O7 O -0.1835(8) 0.2044(6) 0.0400(6) 0.0441(16) Uani 1 1 d .
O8 O -0.1610(7) 0.0182(5) -0.0315(5) 0.0383(15) Uani 1 1 d .
C1 C -0.0717(14) 0.2902(10) 0.3696(8) 0.049(3) Uani 1 1 d .
H1B H -0.0192 0.3545 0.4280 0.073 Uiso 1 1 calc R
H1C H -0.0367 0.2183 0.3688 0.073 Uiso 1 1 calc R
H1D H -0.1803 0.2832 0.3782 0.073 Uiso 1 1 calc R
C2 C -0.0436(11) 0.4266(8) 0.2658(8) 0.038(2) Uani 1 1 d .
C3 C -0.1125(11) 0.5117(9) 0.3389(8) 0.044(2) Uani 1 1 d .
H3A H -0.1644 0.4941 0.3943 0.053 Uiso 1 1 calc R
C4 C -0.1032(14) 0.6227(10) 0.3287(10) 0.060(3) Uani 1 1 d .
H4A H -0.1509 0.6789 0.3774 0.072 Uiso 1 1 calc R
C5 C -0.0248(13) 0.6535(9) 0.2478(9) 0.053(3) Uani 1 1 d .
H5A H -0.0189 0.7291 0.2428 0.064 Uiso 1 1 calc R
C6 C 0.0457(10) 0.5665(8) 0.1735(8) 0.036(2) Uani 1 1 d .
C7 C 0.0359(10) 0.4513(8) 0.1819(7) 0.034(2) Uani 1 1 d .
C8 C 0.1387(11) 0.5988(9) 0.0934(8) 0.044(2) Uani 1 1 d .
H8A H 0.1460 0.6752 0.0902 0.052 Uiso 1 1 calc R
C9 C 0.3234(11) 0.5536(9) -0.0491(9) 0.043(2) Uani 1 1 d .
H9A H 0.3099 0.6286 -0.0575 0.051 Uiso 1 1 calc R
H9B H 0.3059 0.4935 -0.1190 0.051 Uiso 1 1 calc R
C10 C 0.4855(13) 0.5609(10) -0.0037(11) 0.057(3) Uani 1 1 d .
H10A H 0.5588 0.5796 -0.0515 0.085 Uiso 1 1 d R
H10B H 0.5009 0.6219 0.0645 0.085 Uiso 1 1 d R
C11 C 0.5308(13) 0.2561(15) 0.2456(12) 0.079(4) Uani 1 1 d .
H11A H 0.5525 0.3378 0.2883 0.118 Uiso 1 1 calc R
H11B H 0.6020 0.2402 0.1901 0.118 Uiso 1 1 calc R
H11C H 0.5408 0.2077 0.2901 0.118 Uiso 1 1 calc R
C12 C 0.3711(12) 0.2293(10) 0.1961(9) 0.047(3) Uani 1 1 d .
C13 C 0.2369(13) 0.0850(10) -0.2519(9) 0.053(3) Uani 1 1 d .
H13A H 0.2779 0.1675 -0.2309 0.080 Uiso 1 1 calc R
H13B H 0.1785 0.0625 -0.3193 0.080 Uiso 1 1 calc R
H13C H 0.3197 0.0398 -0.2591 0.080 Uiso 1 1 calc R
C14 C 0.1328(11) 0.0612(8) -0.1665(8) 0.038(2) Uani 1 1 d .
C15 C -0.3882(13) 0.0805(11) -0.0839(11) 0.063(3) Uani 1 1 d .
H15A H -0.4426 0.0044 -0.0879 0.095 Uiso 1 1 calc R
H15B H -0.3713 0.0834 -0.1551 0.095 Uiso 1 1 calc R
H15C H -0.4477 0.1404 -0.0482 0.095 Uiso 1 1 calc R
C16 C -0.2344(11) 0.1018(8) -0.0216(8) 0.037(2) Uani 1 1 d .
O9 O -0.304(2) 0.8035(17) 0.5490(14) 0.078(5) Uani 0.50 1 d PDU
H9C H -0.2908 0.7947 0.6075 0.117 Uiso 0.50 1 calc PR
C17 C -0.161(5) 1.034(4) 0.615(4) 0.149(18) Uani 0.50 1 d PDU
H17A H -0.1870 1.1097 0.6177 0.223 Uiso 0.50 1 calc PR
H17B H -0.0738 1.0196 0.5718 0.223 Uiso 0.50 1 calc PR
H17C H -0.1353 1.0343 0.6858 0.223 Uiso 0.50 1 calc PR
C18 C -0.299(4) 0.9366(18) 0.564(3) 0.106(11) Uani 0.50 1 d PDU
H18B H -0.3203 0.9415 0.4931 0.127 Uiso 0.50 1 calc PR
H18A H -0.3854 0.9604 0.6053 0.127 Uiso 0.50 1 calc PR
O1W O 0.401(4) 0.589(3) 0.459(3) 0.165(13) Uani 0.50 1 d PU
O1W' O 0.426(4) 0.608(3) 0.322(3) 0.143(10) Uani 0.50 1 d PU
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'
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
O6 Eu1 O8 76.4(2) 2 2
O6 Eu1 O2 134.0(2) 2 .
O8 Eu1 O2 148.0(2) 2 .
O6 Eu1 O5 135.9(2) 2 .
O8 Eu1 O5 76.5(2) 2 .
O2 Eu1 O5 82.6(2) . .
O6 Eu1 O4 82.1(3) 2 .
O8 Eu1 O4 84.8(2) 2 .
O2 Eu1 O4 89.8(3) . .
O5 Eu1 O4 128.8(3) . .
O6 Eu1 O7 86.8(2) 2 .
O8 Eu1 O7 125.4(2) 2 .
O2 Eu1 O7 73.8(2) . .
O5 Eu1 O7 81.4(2) . .
O4 Eu1 O7 144.1(2) . .
O6 Eu1 O3 128.8(2) 2 .
O8 Eu1 O3 76.9(2) 2 .
O2 Eu1 O3 74.9(2) . .
O5 Eu1 O3 76.8(2) . .
O4 Eu1 O3 52.5(3) . .
O7 Eu1 O3 143.7(2) . .
O6 Eu1 O8 69.5(2) 2 .
O8 Eu1 O8 75.2(2) 2 .
O2 Eu1 O8 119.9(2) . .
O5 Eu1 O8 70.3(2) . .
O4 Eu1 O8 148.3(3) . .
O7 Eu1 O8 50.4(2) . .
O3 Eu1 O8 140.8(2) . .
O6 Eu1 O1 72.6(2) 2 .
O8 Eu1 O1 143.2(2) 2 .
O2 Eu1 O1 62.0(2) . .
O5 Eu1 O1 140.2(2) . .
O4 Eu1 O1 71.9(2) . .
O7 Eu1 O1 72.2(2) . .
O3 Eu1 O1 108.1(2) . .
O8 Eu1 O1 110.8(2) . .
O6 Eu1 C12 105.8(3) 2 .
O8 Eu1 C12 79.4(3) 2 .
O2 Eu1 C12 81.9(3) . .
O5 Eu1 C12 102.6(3) . .
O4 Eu1 C12 26.5(3) . .
O7 Eu1 C12 154.7(3) . .
O3 Eu1 C12 26.1(3) . .
O8 Eu1 C12 154.5(3) . .
O1 Eu1 C12 90.5(3) . .
O6 Eu1 C16 77.9(3) 2 .
O8 Eu1 C16 100.3(2) 2 .
O2 Eu1 C16 96.6(2) . .
O5 Eu1 C16 73.5(3) . .
O4 Eu1 C16 157.5(3) . .
O7 Eu1 C16 25.2(2) . .
O3 Eu1 C16 149.9(3) . .
O8 Eu1 C16 25.2(2) . .
O1 Eu1 C16 92.2(2) . .
C12 Eu1 C16 176.0(3) . .
O6 Eu1 Eu1 68.14(16) 2 2
O8 Eu1 Eu1 40.04(15) 2 2
O2 Eu1 Eu1 146.89(16) . 2
O5 Eu1 Eu1 68.71(16) . 2
O4 Eu1 Eu1 120.8(2) . 2
O7 Eu1 Eu1 85.48(16) . 2
O3 Eu1 Eu1 112.39(16) . 2
O8 Eu1 Eu1 35.18(13) . 2
O1 Eu1 Eu1 135.52(15) . 2
C12 Eu1 Eu1 119.4(2) . 2
C16 Eu1 Eu1 60.27(18) . 2
C8 N1 C9 125.0(8) . .
C2 O1 C1 117.5(7) . .
C2 O1 Eu1 115.7(5) . .
C1 O1 Eu1 126.2(6) . .
C7 O2 Eu1 126.6(6) . .
C12 O3 Eu1 92.2(6) . .
C12 O4 Eu1 94.4(6) . .
C14 O5 Eu1 133.3(6) . .
C14 O6 Eu1 136.9(6) . 2
C16 O7 Eu1 98.1(5) . .
C16 O8 Eu1 163.7(6) . 2
C16 O8 Eu1 90.3(5) . .
Eu1 O8 Eu1 104.8(2) 2 .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C1 H1D 109.5 . .
H1B C1 H1D 109.5 . .
H1C C1 H1D 109.5 . .
C3 C2 O1 125.3(9) . .
C3 C2 C7 121.3(9) . .
O1 C2 C7 113.3(8) . .
C4 C3 C2 119.4(10) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C3 C4 C5 122.2(10) . .
C3 C4 H4A 118.9 . .
C5 C4 H4A 118.9 . .
C4 C5 C6 118.2(10) . .
C4 C5 H5A 120.9 . .
C6 C5 H5A 120.9 . .
C7 C6 C5 120.5(9) . .
C7 C6 C8 120.1(8) . .
C5 C6 C8 119.3(9) . .
O2 C7 C2 120.5(8) . .
O2 C7 C6 121.1(8) . .
C2 C7 C6 118.4(8) . .
N1 C8 C6 122.0(9) . .
N1 C8 H8A 119.0 . .
C6 C8 H8A 119.0 . .
N1 C9 C10 108.8(8) . .
N1 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
N1 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C9 C10 C10 111.2(12) . 2_665
C9 C10 H10A 109.8 . .
C10 C10 H10A 105.4 2_665 .
C9 C10 H10B 108.4 . .
C10 C10 H10B 112.4 2_665 .
H10A C10 H10B 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C12 O4 120.8(10) . .
O3 C12 C11 117.7(11) . .
O4 C12 C11 121.5(11) . .
O3 C12 Eu1 61.7(5) . .
O4 C12 Eu1 59.1(5) . .
C11 C12 Eu1 176.9(9) . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O5 C14 O6 127.5(9) . .
O5 C14 C13 118.4(9) . .
O6 C14 C13 114.1(9) . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O8 C16 O7 121.1(8) . .
O8 C16 C15 119.9(8) . .
O7 C16 C15 119.0(9) . .
O8 C16 Eu1 64.5(5) . .
O7 C16 Eu1 56.7(4) . .
C15 C16 Eu1 174.5(7) . .
C18 O9 H9C 109.5 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C18 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C17 C18 O9 125(3) . .
C17 C18 H18B 106.0 . .
O9 C18 H18B 106.0 . .
C17 C18 H18A 106.0 . .
O9 C18 H18A 106.0 . .
H18B C18 H18A 106.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O6 2.376(6) 2
Eu1 O8 2.374(6) 2
Eu1 O2 2.378(6) .
Eu1 O5 2.394(7) .
Eu1 O4 2.460(7) .
Eu1 O7 2.479(6) .
Eu1 O3 2.518(7) .
Eu1 O8 2.651(6) .
Eu1 O1 2.699(6) .
Eu1 C12 2.859(11) .
Eu1 C16 2.936(9) .
Eu1 Eu1 3.9846(15) 2
N1 C8 1.310(12) .
N1 C9 1.486(12) .
O1 C2 1.393(11) .
O1 C1 1.457(11) .
O2 C7 1.322(10) .
O3 C12 1.258(13) .
O4 C12 1.278(13) .
O5 C14 1.237(11) .
O6 C14 1.281(11) .
O6 Eu1 2.376(6) 2
O7 C16 1.263(11) .
O8 C16 1.250(11) .
O8 Eu1 2.374(6) 2
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 H1D 0.9600 .
C2 C3 1.388(13) .
C2 C7 1.402(14) .
C3 C4 1.379(16) .
C3 H3A 0.9300 .
C4 C5 1.394(17) .
C4 H4A 0.9300 .
C5 C6 1.416(14) .
C5 H5A 0.9300 .
C6 C7 1.420(13) .
C6 C8 1.458(14) .
C8 H8A 0.9300 .
C9 C10 1.521(15) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C10 1.56(2) 2_665
C10 H10A 0.9598 .
C10 H10B 0.9601 .
C11 C12 1.491(15) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C13 C14 1.529(14) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C15 C16 1.522(14) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
O9 C18 1.549(5) .
O9 H9C 0.8200 .
C17 C18 1.547(5) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18B 0.9700 .
C18 H18A 0.9700 .
O1W O1W' 1.89(5) .
