#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:57:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179997 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029153.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_7029153
loop_
_publ_author_name
'Wang, Shu-Ju'
'Tian, Yan-Wen'
'You, Li-Xin'
'Ding, Fu'
'Meert, Katrien W.'
'Poelman, Dirk'
'Smet, Philippe F.'
'Ren, Bao-Yi'
'Sun, Ya-Guang'
_publ_section_title
;
 Solvent-regulated assemblies of 1D lanthanide coordination polymers with
 the tricarboxylate ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3462
_journal_page_last               3470
_journal_paper_doi               10.1039/c3dt52839a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C18 H22 Eu N O11'
_chemical_formula_weight         580.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.27(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.694(3)
_cell_length_b                   7.5770(15)
_cell_length_c                   21.438(7)
_cell_measurement_reflns_used    3501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.05
_cell_volume                     1994.7(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0710
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14692
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.5663
_exptl_absorpt_correction_T_min  0.3602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            0
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       0
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+2.2708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3050
_reflns_number_total             3501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52839a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7029153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Eu1 Eu 0.14146(2) 0.73134(3) -0.112291(13) 0.01977(12) Uani 1 1 d .
O1 O 0.1188(3) 0.5380(5) -0.0264(2) 0.0261(9) Uani 1 1 d .
O2 O 0.2865(3) 0.5962(6) -0.0073(2) 0.0353(10) Uani 1 1 d .
O3 O 0.0441(3) 0.2984(7) 0.1620(2) 0.0430(12) Uani 1 1 d .
O4 O 0.1794(4) 0.2597(6) 0.2664(2) 0.0470(13) Uani 1 1 d .
O5 O 0.7697(4) 0.2849(6) 0.1846(2) 0.0355(10) Uani 1 1 d .
O6 O 0.8965(3) 0.2837(6) 0.2943(3) 0.0404(11) Uani 1 1 d .
O7 O 0.2875(4) 0.9413(6) -0.0619(2) 0.0485(13) Uani 1 1 d .
O8 O 0.0741(4) 1.0005(6) -0.1783(2) 0.0408(11) Uani 1 1 d D
H8B H 0.0573 1.0019 -0.2215 0.049 Uiso 1 1 d RD
O9 O 0.1022(5) 0.4403(6) -0.1640(3) 0.0517(14) Uani 1 1 d D
O10 O 0.0983(4) 0.9017(6) -0.0314(2) 0.0393(11) Uani 1 1 d .
H10A H 0.1162 0.8630 0.0094 0.047 Uiso 1 1 d R
H10B H 0.0653 0.9999 -0.0440 0.047 Uiso 1 1 d R
N1 N 0.3898(4) 1.1849(7) -0.0483(3) 0.0380(12) Uani 1 1 d .
C1 C 0.5269(4) 0.4057(7) 0.2467(3) 0.0220(12) Uani 1 1 d .
C2 C 0.6058(4) 0.3624(7) 0.2254(3) 0.0248(12) Uani 1 1 d .
H2 H 0.5848 0.3366 0.1788 0.030 Uiso 1 1 calc R
C3 C 0.7155(4) 0.3567(7) 0.2720(3) 0.0249(12) Uani 1 1 d .
C4 C 0.7457(5) 0.3997(8) 0.3405(3) 0.0325(14) Uani 1 1 d .
H4 H 0.8191 0.3988 0.3719 0.039 Uiso 1 1 calc R
C5 C 0.6697(5) 0.4438(9) 0.3633(3) 0.0375(15) Uani 1 1 d .
H5 H 0.6915 0.4714 0.4099 0.045 Uiso 1 1 calc R
C6 C 0.5605(4) 0.4469(8) 0.3167(3) 0.0281(13) Uani 1 1 d .
H6 H 0.5090 0.4767 0.3321 0.034 Uiso 1 1 calc R
C7 C 0.8006(5) 0.3044(8) 0.2487(3) 0.0298(13) Uani 1 1 d .
C8 C 0.4091(4) 0.4097(7) 0.1985(3) 0.0225(12) Uani 1 1 d .
C9 C 0.3700(4) 0.4692(7) 0.1307(3) 0.0248(12) Uani 1 1 d .
H9 H 0.4192 0.5098 0.1149 0.030 Uiso 1 1 calc R
C10 C 0.2592(4) 0.4702(7) 0.0853(3) 0.0246(12) Uani 1 1 d .
C11 C 0.1851(4) 0.4129(7) 0.1092(3) 0.0241(12) Uani 1 1 d .
H11 H 0.1110 0.4131 0.0794 0.029 Uiso 1 1 calc R
C12 C 0.2213(4) 0.3558(7) 0.1768(3) 0.0212(11) Uani 1 1 d .
C13 C 0.3333(4) 0.3521(7) 0.2208(3) 0.0243(12) Uani 1 1 d .
H13 H 0.3575 0.3101 0.2660 0.029 Uiso 1 1 calc R
C14 C 0.2207(4) 0.5363(7) 0.0134(3) 0.0222(12) Uani 1 1 d .
C15 C 0.1433(5) 0.2984(8) 0.2038(3) 0.0267(12) Uani 1 1 d .
C16 C 0.3201(6) 1.0636(9) -0.0861(4) 0.0473(18) Uani 1 1 d .
H16 H 0.2934 1.0703 -0.1341 0.057 Uiso 1 1 calc R
C17 C 0.4188(7) 1.3309(11) -0.0798(4) 0.061(2) Uani 1 1 d .
H17A H 0.3786 1.3235 -0.1294 0.091 Uiso 1 1 calc R
H17B H 0.4954 1.3266 -0.0669 0.091 Uiso 1 1 calc R
H17C H 0.4019 1.4398 -0.0639 0.091 Uiso 1 1 calc R
C18 C 0.4372(7) 1.1796(12) 0.0265(4) 0.057(2) Uani 1 1 d .
H18A H 0.4041 1.2684 0.0428 0.085 Uiso 1 1 calc R
H18B H 0.5140 1.2014 0.0452 0.085 Uiso 1 1 calc R
H18C H 0.4252 1.0654 0.0412 0.085 Uiso 1 1 calc R
O11 O 0.0036(4) 0.2732(5) 0.4439(2) 0.0386(11) Uani 1 1 d D
H11A H 0.0490 0.2045 0.4742 0.046 Uiso 1 1 d RD
H11B H 0.009(4) 0.251(6) 0.4066(9) 0.046 Uiso 1 1 d D
H9A H 0.123(3) 0.366(8) -0.185(3) 0.07(3) Uiso 1 1 d D
H9B H 0.042(4) 0.400(9) -0.167(5) 0.12(5) Uiso 1 1 d D
H8A H 0.022(3) 1.053(10) -0.1747(6) 0.08(3) Uiso 1 1 d 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'
Eu Eu -0.1578 3.6682 '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'
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
O3 Eu1 O5 118.52(16) 3_565 3_665
O3 Eu1 O7 143.60(18) 3_565 .
O5 Eu1 O7 76.18(16) 3_665 .
O3 Eu1 O9 73.81(19) 3_565 .
O5 Eu1 O9 74.12(15) 3_665 .
O7 Eu1 O9 141.31(18) . .
O3 Eu1 O8 75.73(16) 3_565 .
O5 Eu1 O8 80.42(15) 3_665 .
O7 Eu1 O8 74.41(16) . .
O9 Eu1 O8 123.39(19) . .
O3 Eu1 O10 79.31(17) 3_565 .
O5 Eu1 O10 148.62(15) 3_665 .
O7 Eu1 O10 75.27(16) . .
O9 Eu1 O10 137.26(15) . .
O8 Eu1 O10 79.63(15) . .
O3 Eu1 O2 131.48(14) 3_565 .
O5 Eu1 O2 97.84(15) 3_665 .
O7 Eu1 O2 72.03(15) . .
O9 Eu1 O2 88.02(18) . .
O8 Eu1 O2 145.77(16) . .
O10 Eu1 O2 85.52(15) . .
O3 Eu1 O1 79.04(14) 3_565 .
O5 Eu1 O1 136.73(14) 3_665 .
O7 Eu1 O1 114.21(14) . .
O9 Eu1 O1 74.10(15) . .
O8 Eu1 O1 142.39(14) . .
O10 Eu1 O1 68.55(14) . .
O2 Eu1 O1 52.58(13) . .
C14 O1 Eu1 92.5(3) . .
C14 O2 Eu1 93.4(3) . .
C15 O3 Eu1 164.0(4) . 3_565
C7 O5 Eu1 134.8(4) . 3_665
C16 O7 Eu1 133.6(5) . .
Eu1 O8 H8B 119.8 . .
Eu1 O8 H8A 117(4) . .
H8B O8 H8A 105.1 . .
Eu1 O9 H9A 142(4) . .
Eu1 O9 H9B 112(4) . .
H9A O9 H9B 105.15(18) . .
Eu1 O10 H10A 120.0 . .
Eu1 O10 H10B 120.0 . .
H10A O10 H10B 120.0 . .
C16 N1 C18 120.9(6) . .
C16 N1 C17 121.6(6) . .
C18 N1 C17 117.5(6) . .
C2 C1 C6 118.2(5) . .
C2 C1 C8 122.9(5) . .
C6 C1 C8 118.9(5) . .
C1 C2 C3 121.6(5) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C4 C3 C2 118.6(5) . .
C4 C3 C7 120.2(5) . .
C2 C3 C7 121.2(5) . .
C5 C4 C3 121.3(5) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 119.6(6) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C1 120.6(5) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
O6 C7 O5 124.6(5) . .
O6 C7 C3 118.1(5) . .
O5 C7 C3 117.3(5) . .
C9 C8 C13 117.6(5) . .
C9 C8 C1 122.3(5) . .
C13 C8 C1 120.1(5) . .
C8 C9 C10 122.0(5) . .
C8 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C11 C10 C9 119.2(5) . .
C11 C10 C14 120.5(5) . .
C9 C10 C14 120.3(5) . .
C12 C11 C10 120.2(5) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 119.5(5) . .
C11 C12 C15 121.0(5) . .
C13 C12 C15 119.5(5) . .
C8 C13 C12 121.5(5) . .
C8 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
O2 C14 O1 120.4(5) . .
O2 C14 C10 120.8(5) . .
O1 C14 C10 118.7(5) . .
O4 C15 O3 124.0(5) . .
O4 C15 C12 118.6(5) . .
O3 C15 C12 117.4(5) . .
O7 C16 N1 124.4(7) . .
O7 C16 H16 117.8 . .
N1 C16 H16 117.8 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
H11A O11 H11B 105.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O3 2.291(4) 3_565
Eu1 O5 2.359(4) 3_665
Eu1 O7 2.405(4) .
Eu1 O9 2.419(4) .
Eu1 O8 2.421(4) .
Eu1 O10 2.435(4) .
Eu1 O2 2.470(4) .
Eu1 O1 2.478(4) .
O1 C14 1.273(7) .
O2 C14 1.252(6) .
O3 C15 1.252(7) .
O3 Eu1 2.291(4) 3_565
O4 C15 1.243(7) .
O5 C7 1.256(7) .
O5 Eu1 2.359(4) 3_665
O6 C7 1.252(7) .
O7 C16 1.237(8) .
O8 H8B 0.8499 .
O8 H8A 0.8500(11) .
O9 H9A 0.8500(11) .
O9 H9B 0.8500(11) .
O10 H10A 0.8501 .
O10 H10B 0.8500 .
N1 C16 1.314(8) .
N1 C18 1.438(9) .
N1 C17 1.440(8) .
C1 C2 1.384(7) .
C1 C6 1.397(8) .
C1 C8 1.482(7) .
C2 C3 1.388(8) .
C2 H2 0.9300 .
C3 C4 1.377(8) .
C3 C7 1.510(8) .
C4 C5 1.373(8) .
C4 H4 0.9300 .
C5 C6 1.383(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C9 1.384(8) .
C8 C13 1.391(7) .
C9 C10 1.393(8) .
C9 H9 0.9300 .
C10 C11 1.392(7) .
C10 C14 1.479(7) .
C11 C12 1.377(7) .
C11 H11 0.9300 .
C12 C13 1.401(7) .
C12 C15 1.489(7) .
C13 H13 0.9300 .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O11 H11A 0.8500 .
O11 H11B 0.8499(11) .
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
O3 Eu1 O1 C14 -177.9(3) 3_565
O5 Eu1 O1 C14 61.8(4) 3_665
O7 Eu1 O1 C14 -33.6(3) .
O9 Eu1 O1 C14 106.0(3) .
O8 Eu1 O1 C14 -129.4(3) .
O10 Eu1 O1 C14 -95.2(3) .
O2 Eu1 O1 C14 6.0(3) .
O3 Eu1 O2 C14 -11.3(4) 3_565
O5 Eu1 O2 C14 -151.2(3) 3_665
O7 Eu1 O2 C14 136.1(4) .
O9 Eu1 O2 C14 -77.6(3) .
O8 Eu1 O2 C14 124.3(4) .
O10 Eu1 O2 C14 60.2(3) .
O1 Eu1 O2 C14 -6.1(3) .
O3 Eu1 O7 C16 -70.2(7) 3_565
O5 Eu1 O7 C16 49.5(7) 3_665
O9 Eu1 O7 C16 90.2(7) .
O8 Eu1 O7 C16 -34.3(7) .
O10 Eu1 O7 C16 -117.4(7) .
O2 Eu1 O7 C16 152.6(7) .
O1 Eu1 O7 C16 -175.2(6) .
C6 C1 C2 C3 1.1(8) .
C8 C1 C2 C3 -178.8(5) .
C1 C2 C3 C4 -1.7(9) .
C1 C2 C3 C7 178.2(5) .
C2 C3 C4 C5 1.4(9) .
C7 C3 C4 C5 -178.5(6) .
C3 C4 C5 C6 -0.6(10) .
C4 C5 C6 C1 0.0(10) .
C2 C1 C6 C5 -0.2(9) .
C8 C1 C6 C5 179.7(6) .
Eu1 O5 C7 O6 -16.1(10) 3_665
Eu1 O5 C7 C3 163.8(4) 3_665
C4 C3 C7 O6 7.3(9) .
C2 C3 C7 O6 -172.6(5) .
C4 C3 C7 O5 -172.6(6) .
C2 C3 C7 O5 7.5(8) .
C2 C1 C8 C9 -37.4(8) .
C6 C1 C8 C9 142.7(6) .
C2 C1 C8 C13 142.4(6) .
C6 C1 C8 C13 -37.5(8) .
C13 C8 C9 C10 -0.8(8) .
C1 C8 C9 C10 179.0(5) .
C8 C9 C10 C11 1.3(9) .
C8 C9 C10 C14 179.5(5) .
C9 C10 C11 C12 -0.1(8) .
C14 C10 C11 C12 -178.3(5) .
C10 C11 C12 C13 -1.5(8) .
C10 C11 C12 C15 178.4(5) .
C9 C8 C13 C12 -0.8(8) .
C1 C8 C13 C12 179.4(5) .
C11 C12 C13 C8 1.9(8) .
C15 C12 C13 C8 -178.0(5) .
Eu1 O2 C14 O1 11.1(5) .
Eu1 O2 C14 C10 -166.0(4) .
Eu1 O1 C14 O2 -11.0(5) .
Eu1 O1 C14 C10 166.1(4) .
C11 C10 C14 O2 176.4(5) .
C9 C10 C14 O2 -1.8(8) .
C11 C10 C14 O1 -0.7(8) .
C9 C10 C14 O1 -178.9(5) .
Eu1 O3 C15 O4 -4(2) 3_565
Eu1 O3 C15 C12 178.3(13) 3_565
C11 C12 C15 O4 -175.1(6) .
C13 C12 C15 O4 4.8(8) .
C11 C12 C15 O3 2.3(8) .
C13 C12 C15 O3 -177.8(5) .
Eu1 O7 C16 N1 167.1(5) .
C18 N1 C16 O7 2.2(12) .
C17 N1 C16 O7 -175.8(8) .
