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#$Date: 2021-04-29 11:20:54 +0300 (Thu, 29 Apr 2021) $
#$Revision: 264686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/22/1562264.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_1562264
loop_
_publ_author_name
'Chen, Mao-Long'
'Shi, Yan-Ru'
'Yang, Yu-Chen'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Acidic 1,3-propanediaminetetraacetato lanthanides with luminescent and
 catalytic ester hydrolysis properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              265
_journal_page_last               273
_journal_paper_doi               10.1016/j.jssc.2014.07.037
_journal_volume                  219
_journal_year                    2014
_chemical_formula_moiety         'C11 H17 Eu N2 O9, H2 O, 2.4(O1.25)'
_chemical_formula_sum            'C11 H19 Eu N2 O13'
_chemical_formula_weight         539.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.815(7)
_cell_angle_beta                 91.306(7)
_cell_angle_gamma                99.184(8)
_cell_formula_units_Z            2
_cell_length_a                   6.5022(6)
_cell_length_b                   10.7067(11)
_cell_length_c                   12.7237(9)
_cell_measurement_temperature    173(2)
_cell_volume                     874.06(14)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6075
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.20
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    3.661
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.5280
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3724
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0479
_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)+(0.0205P)²+0.6576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                3292
_reflns_number_total             3724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-219-265.cif
_cod_data_source_block           20
_cod_database_code               1562264
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.56523(5) 0.87645(3) 0.62956(3) 0.00693(10) Uani 1 1 d . . .
O2 O 0.6437(7) 0.6706(4) 0.6446(3) 0.0137(10) Uani 1 1 d . . .
N3 N 0.3642(8) 0.7773(5) 0.7992(4) 0.0094(12) Uani 1 1 d . . .
O5 O 0.6208(7) 1.0858(4) 0.5706(3) 0.0134(10) Uani 1 1 d . . .
N6 N 0.8961(8) 0.3985(5) 0.6492(4) 0.0123(12) Uani 1 1 d . . .
H6 H 0.9410 0.4158 0.5813 0.015 Uiso 1 1 calc R . .
O7 O 0.9006(7) 0.8976(5) 0.7150(3) 0.0154(11) Uani 1 1 d . . .
O1 O 1.2113(7) 0.9136(5) 0.6408(3) 0.0146(11) Uani 1 1 d . . .
O3 O 0.8227(7) 0.5910(5) 0.5183(4) 0.0190(11) Uani 1 1 d . . .
O4 O 0.6602(7) 1.2714(4) 0.4945(3) 0.0145(10) Uani 1 1 d . . .
O6 O 0.7347(7) 1.0037(5) 0.9481(4) 0.0205(12) Uani 1 1 d . . .
O8 O 0.5839(7) 1.0103(4) 0.7884(3) 0.0126(10) Uani 1 1 d . . .
O9 O 0.9106(8) 0.8309(5) 1.0709(4) 0.0268(13) Uani 1 1 d G . .
H9A H 1.0058 0.8957 1.0864 0.040 Uiso 1 1 d G . .
H9B H 0.8921 0.7668 1.0270 0.040 Uiso 1 1 d G . .
C5 C 0.7298(9) 0.5863(6) 0.6024(5) 0.0096(14) Uani 1 1 d . . .
C6 C 0.1791(9) 0.8414(6) 0.8169(5) 0.0097(14) Uani 1 1 d . . .
H6A H 0.2206 0.9151 0.8650 0.012 Uiso 1 1 calc R . .
H6B H 0.0701 0.7820 0.8515 0.012 Uiso 1 1 calc R . .
C7 C 1.0766(10) 0.4483(6) 0.7233(5) 0.0126(14) Uani 1 1 d . . .
H7A H 1.0373 0.4256 0.7962 0.015 Uiso 1 1 calc R . .
H7B H 1.1974 0.4068 0.7058 0.015 Uiso 1 1 calc R . .
C8 C 0.3004(10) 0.6381(6) 0.8030(5) 0.0107(14) Uani 1 1 d . . .
H8A H 0.2421 0.6154 0.8726 0.013 Uiso 1 1 calc R . .
H8B H 0.4246 0.5965 0.7945 0.013 Uiso 1 1 calc R . .
C9 C 0.6979(10) 1.2015(6) 0.5679(5) 0.0112(14) Uani 1 1 d . . .
C10 C 0.5243(10) 0.8177(6) 0.8834(5) 0.0113(14) Uani 1 1 d . . .
H10A H 0.6348 0.7641 0.8796 0.014 Uiso 1 1 calc R . .
H10B H 0.4593 0.8055 0.9529 0.014 Uiso 1 1 calc R . .
C11 C 0.1399(10) 0.5895(6) 0.7181(5) 0.0122(14) Uani 1 1 d . . .
H11A H 0.0155 0.6310 0.7264 0.015 Uiso 1 1 calc R . .
H11B H 0.1981 0.6116 0.6483 0.015 Uiso 1 1 calc R . .
C12 C 0.7142(10) 0.4651(6) 0.6654(5) 0.0131(15) Uani 1 1 d . . .
H12A H 0.7061 0.4861 0.7411 0.016 Uiso 1 1 calc R . .
H12B H 0.5845 0.4078 0.6441 0.016 Uiso 1 1 calc R . .
C13 C 0.8431(10) 0.2580(6) 0.6568(5) 0.0133(14) Uani 1 1 d U . .
H13A H 0.7763 0.2365 0.7247 0.016 Uiso 1 1 calc R . .
H13B H 0.9728 0.2206 0.6551 0.016 Uiso 1 1 calc R . .
C14 C 0.6198(10) 0.9541(7) 0.8727(5) 0.0121(14) Uani 1 1 d . . .
C15 C 1.0885(10) 0.8861(6) 0.7156(5) 0.0119(14) Uani 1 1 d . . .
O16 O 0.8206(9) 0.8748(7) 0.4921(4) 0.055(2) Uani 1 1 d . . .
H16A H 0.8167 0.7970 0.4673 0.082 Uiso 1 1 d R . .
H16B H 0.7921 0.9236 0.4402 0.082 Uiso 1 1 d R . .
O10 O 0.3327(19) 1.1990(13) 0.7462(9) 0.057(3) Uani 0.75 1 d P . .
O11 O 0.411(3) 1.2276(19) 0.7962(13) 0.051(5) Uani 0.50 1 d P . .
O12 O 0.8217(18) 0.5822(13) 0.9624(10) 0.057(3) Uani 0.75 1 d P . .
O13 O 0.924(2) 0.586(2) 0.9883(15) 0.045(5) Uani 0.50 1 d P . .
O14 O 0.5627(16) 0.4273(12) 0.9277(9) 0.037(3) Uani 0.50 1 d P . .
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
O2 Eu1 Eu1 136.23(11) . 2_676
O2 Eu1 N3 73.79(16) . .
O2 Eu1 O5 111.89(15) . 2_676
O2 Eu1 O7 73.65(16) . .
O2 Eu1 O1 120.35(16) . 1_455
O2 Eu1 O4 69.74(15) . 2_676
O2 Eu1 O8 118.49(15) . .
O2 Eu1 C9 90.73(17) . 2_676
O2 Eu1 C14 97.23(17) . .
O2 Eu1 O16 79.0(2) . .
N3 Eu1 Eu1 136.43(11) . 2_676
N3 Eu1 O5 126.14(14) . 2_676
N3 Eu1 C9 109.79(16) . 2_676
N3 Eu1 C14 48.75(16) . .
O5 Eu1 Eu1 28.79(9) 2_676 2_676
O5 Eu1 Eu1 35.83(11) . 2_676
O5 Eu1 O2 154.39(15) . .
O5 Eu1 N3 129.98(16) . .
O5 Eu1 O5 64.62(17) . 2_676
O5 Eu1 O7 93.23(16) . .
O5 Eu1 O1 82.75(16) . 1_455
O5 Eu1 O4 112.63(15) . 2_676
O5 Eu1 O8 74.39(15) . .
O5 Eu1 C9 24.46(15) 2_676 2_676
O5 Eu1 C9 89.03(17) . 2_676
O5 Eu1 C14 94.69(17) . .
O5 Eu1 C14 147.90(16) 2_676 .
O5 Eu1 O16 76.1(2) . .
O7 Eu1 Eu1 121.90(11) . 2_676
O7 Eu1 N3 93.51(15) . .
O7 Eu1 O5 140.28(13) . 2_676
O7 Eu1 O1 146.34(16) . 1_455
O7 Eu1 O4 139.29(16) . 2_676
O7 Eu1 O8 68.46(16) . .
O7 Eu1 C9 147.30(17) . 2_676
O7 Eu1 C14 59.78(16) . .
O7 Eu1 O16 72.92(18) . .
O1 Eu1 Eu1 71.28(10) 1_455 2_676
O1 Eu1 N3 65.39(15) 1_455 .
O1 Eu1 O5 66.95(13) 1_455 2_676
O1 Eu1 O4 70.91(16) 1_455 2_676
O1 Eu1 O8 78.33(15) 1_455 .
O1 Eu1 C9 66.29(16) 1_455 2_676
O1 Eu1 C14 87.14(16) 1_455 .
O1 Eu1 O16 136.80(16) 1_455 .
O4 Eu1 Eu1 76.82(10) 2_676 2_676
O4 Eu1 N3 92.89(15) 2_676 .
O4 Eu1 O5 48.05(13) 2_676 2_676
O4 Eu1 C9 23.60(15) 2_676 2_676
O4 Eu1 C14 141.52(15) 2_676 .
O8 Eu1 Eu1 104.99(11) . 2_676
O8 Eu1 N3 62.52(15) . .
O8 Eu1 O5 128.36(14) . 2_676
O8 Eu1 O4 146.86(15) . 2_676
O8 Eu1 C9 142.61(17) . 2_676
O8 Eu1 C14 21.34(16) . .
C9 Eu1 Eu1 53.22(12) 2_676 2_676
C9 Eu1 C14 152.51(16) 2_676 .
C14 Eu1 Eu1 126.34(13) . 2_676
O16 Eu1 Eu1 69.53(14) . 2_676
O16 Eu1 N3 152.1(2) . .
O16 Eu1 O5 69.98(16) . 2_676
O16 Eu1 O4 83.1(2) . 2_676
O16 Eu1 O8 129.1(2) . .
O16 Eu1 C9 76.0(2) . 2_676
O16 Eu1 C14 131.3(2) . .
C5 O2 Eu1 145.4(4) . .
C6 N3 Eu1 109.1(3) . .
C8 N3 Eu1 118.7(4) . .
C8 N3 C6 109.6(5) . .
C8 N3 C10 109.0(5) . .
C10 N3 Eu1 100.7(3) . .
C10 N3 C6 109.2(5) . .
Eu1 O5 Eu1 115.38(17) . 2_676
C9 O5 Eu1 85.9(4) . 2_676
C9 O5 Eu1 158.4(4) . .
C12 N6 C7 111.8(5) . .
C12 N6 C13 113.3(5) . .
C13 N6 C7 110.2(5) . .
C15 O7 Eu1 151.3(5) . .
C15 O1 Eu1 127.4(4) . 1_655
C9 O4 Eu1 103.3(4) . 2_676
C14 O8 Eu1 114.1(4) . .
O2 C5 C12 113.8(5) . .
O3 C5 O2 128.1(6) . .
O3 C5 C12 118.1(6) . .
N3 C6 C15 112.8(5) . 1_455
C11 C7 N6 112.7(5) 1_655 .
N3 C8 C11 112.1(5) . .
O5 C9 Eu1 69.7(4) . 2_676
O5 C9 C13 118.8(6) . 1_565
O4 C9 Eu1 53.1(3) . 2_676
O4 C9 O5 122.7(6) . .
O4 C9 C13 118.5(6) . 1_565
C13 C9 Eu1 171.1(4) 1_565 2_676
N3 C10 C14 111.4(5) . .
C7 C11 C8 111.3(5) 1_455 .
N6 C12 C5 112.1(5) . .
N6 C13 C9 111.7(5) . 1_545
O6 C14 Eu1 149.2(5) . .
O6 C14 O8 124.7(6) . .
O6 C14 C10 116.8(6) . .
O8 C14 Eu1 44.5(3) . .
O8 C14 C10 118.5(6) . .
C10 C14 Eu1 81.0(4) . .
O7 C15 O1 125.4(6) . .
O7 C15 C6 117.0(5) . 1_655
O1 C15 C6 117.5(5) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 Eu1 4.4075(7) 2_676
Eu1 O2 2.350(5) .
Eu1 N3 2.692(5) .
Eu1 O5 2.856(4) 2_676
Eu1 O5 2.349(4) .
Eu1 O7 2.391(4) .
Eu1 O1 2.404(4) 1_455
Eu1 O4 2.495(5) 2_676
Eu1 O8 2.451(5) .
Eu1 C9 3.038(7) 2_676
Eu1 C14 3.190(7) .
Eu1 O16 2.441(5) .
O2 C5 1.256(8) .
N3 C6 1.498(8) .
N3 C8 1.483(8) .
N3 C10 1.486(8) .
O5 Eu1 2.856(4) 2_676
O5 C9 1.261(8) .
N6 C7 1.512(8) .
N6 C12 1.492(8) .
N6 C13 1.494(8) .
O7 C15 1.247(7) .
O1 Eu1 2.404(4) 1_655
O1 C15 1.264(7) .
O3 C5 1.238(7) .
O4 Eu1 2.495(4) 2_676
O4 C9 1.250(7) .
O6 C14 1.259(8) .
O8 C14 1.272(7) .
C5 C12 1.526(9) .
C6 C15 1.519(9) 1_455
C7 C11 1.505(9) 1_655
C8 C11 1.512(8) .
C9 Eu1 3.038(7) 2_676
C9 C13 1.511(9) 1_565
C10 C14 1.503(9) .
C11 C7 1.505(9) 1_455
C13 C9 1.511(9) 1_545
C15 C6 1.519(9) 1_655
O10 O11 0.830(16) .
O12 O13 0.733(14) .
