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#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008636.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_7008636
loop_
_publ_author_name
'Kim, Yoojin'
'Park, Yunju'
'Jung, Duk-Young'
_publ_section_title
;
 Two-dimensional carboxylate bridged network of
 europium(III)-transition metal(II) glutarate compounds.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2603
_journal_page_last               2608
_journal_paper_doi               10.1039/b505384f
_journal_year                    2005
_chemical_formula_moiety         C20H36Eu2MnO22
_chemical_formula_sum            'C20 H36 Eu2 Mn O22'
_chemical_formula_weight         987.35
_chemical_name_common            ((Eu2Mn(4H2O))(O2C(CH2)3CO2)4)(2H2O)
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                105.960(11)
_cell_angle_beta                 98.053(17)
_cell_angle_gamma                109.828(15)
_cell_formula_units_Z            1
_cell_length_a                   8.839(2)
_cell_length_b                   9.0555(14)
_cell_length_c                   10.5957(16)
_cell_measurement_temperature    296(2)
_cell_volume                     741.1(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    4.693
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             471
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.456
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0434
_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)+(0.0616P)²+4.2493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2197
_reflns_number_total             2487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505384f.txt
_cod_data_source_block           {[Eu2Mn(4H2O)][O2C(CH2)3CO2]4}(2H2O)
_cod_original_cell_volume        741.1(2)
_cod_database_code               7008636
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.23519(5) 0.61237(5) 0.12624(4) 0.02454(17) Uani 1 1 d . . .
Mn1 Mn 0.5000 1.0000 0.5000 0.0329(4) Uani 1 2 d S . .
O1 O 0.2412(11) 0.9690(13) 0.4410(10) 0.089(4) Uani 1 1 d . . .
O2 O 0.3734(12) 0.4193(11) 0.1307(9) 0.063(2) Uani 1 1 d . . .
O3 O 0.2435(7) 0.8466(7) 0.0374(6) 0.0337(14) Uani 1 1 d . . .
O4 O 0.4704(7) 0.8763(7) 0.2840(6) 0.0328(13) Uani 1 1 d . . .
O5 O 0.5225(7) 0.7417(7) 0.1024(6) 0.0353(14) Uani 1 1 d . . .
O6 O 0.0146(9) 0.6238(8) -0.0544(7) 0.0502(19) Uani 1 1 d . . .
O7 O 0.0518(8) 0.7187(9) 0.2354(7) 0.0441(16) Uani 1 1 d . . .
O8 O 0.2322(10) 0.4662(9) -0.1027(7) 0.0525(19) Uani 1 1 d . . .
O9 O 0.4206(9) 0.7570(8) 0.5311(6) 0.0470(17) Uani 1 1 d . . .
O10 O 0.2512(9) 0.5684(9) 0.3364(7) 0.0471(17) Uani 1 1 d . . .
C1 C 0.1045(10) 0.7706(10) -0.0467(8) 0.0263(17) Uani 1 1 d . A .
C2 C 0.0363(10) 0.8422(11) -0.1411(9) 0.0295(18) Uani 1 1 d . . .
H2A H -0.0563 0.8642 -0.1135 0.035 Uiso 1 1 calc R A .
H2B H -0.0068 0.7591 -0.2319 0.035 Uiso 1 1 calc R . .
C3 C 0.1627(11) 1.0040(11) -0.1466(10) 0.0319(18) Uani 1 1 d . A .
H3A H 0.1039 1.0557 -0.1922 0.038 Uiso 1 1 calc R . .
H3B H 0.2197 1.0813 -0.0547 0.038 Uiso 1 1 calc R . .
C5 C 0.5609(10) 0.8716(10) 0.2007(8) 0.0263(17) Uani 1 1 d . . .
C4 C 0.2898(11) 0.9732(11) -0.2203(9) 0.037(2) Uani 1 1 d . . .
H4A H 0.3276 0.8973 -0.1894 0.044 Uiso 1 1 calc R A .
H4B H 0.2358 0.9182 -0.3167 0.044 Uiso 1 1 calc R . .
C6A C 0.083(2) 0.817(2) 0.3777(19) 0.023(5) Uiso 0.399(17) 1 d P A 1
C7A C -0.073(3) 0.772(3) 0.430(2) 0.027(5) Uiso 0.399(17) 1 d P . 1
C8A C 0.116(3) 0.395(3) 0.546(2) 0.029(5) Uiso 0.399(17) 1 d P . 1
C6B C -0.1106(18) 0.6353(18) 0.2142(14) 0.028(3) Uiso 0.601(17) 1 d P . 2
C7B C -0.177(2) 0.672(2) 0.3368(17) 0.042(4) Uiso 0.601(17) 1 d P . 2
C8B C 0.210(2) 0.487(2) 0.6191(18) 0.046(4) Uiso 0.601(17) 1 d P . 2
C9 C 0.2968(14) 0.4690(14) 0.5144(10) 0.045(2) Uani 1 1 d . . .
C10 C 0.3275(12) 0.6120(11) 0.4571(9) 0.036(2) Uani 1 1 d . A .
OW O 0.3496(9) 0.1716(8) 0.2357(7) 0.0467(17) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O6 Eu1 O10 84.0(2) 2_565 . ?
O6 Eu1 O8 77.0(3) 2_565 . ?
O10 Eu1 O8 137.7(3) . . ?
O6 Eu1 O7 77.2(3) 2_565 . ?
O10 Eu1 O7 72.5(2) . . ?
O8 Eu1 O7 136.5(3) . . ?
O6 Eu1 O2 86.1(3) 2_565 . ?
O10 Eu1 O2 70.7(3) . . ?
O8 Eu1 O2 70.6(3) . . ?
O7 Eu1 O2 140.9(2) . . ?
O6 Eu1 O5 147.5(3) 2_565 . ?
O10 Eu1 O5 109.0(2) . . ?
O8 Eu1 O5 73.6(2) . . ?
O7 Eu1 O5 134.7(2) . . ?
O2 Eu1 O5 71.4(3) . . ?
O6 Eu1 O4 158.6(2) 2_565 . ?
O10 Eu1 O4 77.6(2) . . ?
O8 Eu1 O4 124.2(2) . . ?
O7 Eu1 O4 86.8(2) . . ?
O2 Eu1 O4 97.9(3) . . ?
O5 Eu1 O4 51.63(19) . . ?
O6 Eu1 O3 117.6(2) 2_565 . ?
O10 Eu1 O3 137.8(2) . . ?
O8 Eu1 O3 84.2(2) . . ?
O7 Eu1 O3 77.5(2) . . ?
O2 Eu1 O3 140.8(2) . . ?
O5 Eu1 O3 73.0(2) . . ?
O4 Eu1 O3 71.68(19) . . ?
O6 Eu1 O6 67.6(2) 2_565 . ?
O10 Eu1 O6 137.2(3) . . ?
O8 Eu1 O6 67.5(3) . . ?
O7 Eu1 O6 70.4(3) . . ?
O2 Eu1 O6 134.3(3) . . ?
O5 Eu1 O6 112.1(2) . . ?
O4 Eu1 O6 120.3(2) . . ?
O3 Eu1 O6 50.21(19) . . ?
O6 Eu1 C5 172.4(3) 2_565 . ?
O10 Eu1 C5 96.4(2) . . ?
O8 Eu1 C5 97.9(2) . . ?
O7 Eu1 C5 110.2(2) . . ?
O2 Eu1 C5 86.9(3) . . ?
O5 Eu1 C5 25.6(2) . . ?
O4 Eu1 C5 26.4(2) . . ?
O3 Eu1 C5 66.9(2) . . ?
O6 Eu1 C5 115.9(2) . . ?
O6 Eu1 C1 92.9(2) 2_565 . ?
O10 Eu1 C1 145.1(2) . . ?
O8 Eu1 C1 74.0(2) . . ?
O7 Eu1 C1 72.9(2) . . ?
O2 Eu1 C1 143.9(2) . . ?
O5 Eu1 C1 92.1(2) . . ?
O4 Eu1 C1 95.9(2) . . ?
O3 Eu1 C1 24.8(2) . . ?
O6 Eu1 C1 25.4(2) . . ?
C5 Eu1 C1 91.0(2) . . ?
O6 Eu1 Eu1 35.74(16) 2_565 2_565 ?
O10 Eu1 Eu1 113.80(19) . 2_565 ?
O8 Eu1 Eu1 68.3(2) . 2_565 ?
O7 Eu1 Eu1 70.27(18) . 2_565 ?
O2 Eu1 Eu1 113.7(2) . 2_565 ?
O5 Eu1 Eu1 136.03(15) . 2_565 ?
O4 Eu1 Eu1 148.30(15) . 2_565 ?
O3 Eu1 Eu1 81.94(13) . 2_565 ?
O6 Eu1 Eu1 31.88(14) . 2_565 ?
C5 Eu1 Eu1 147.36(16) . 2_565 ?
C1 Eu1 Eu1 57.21(15) . 2_565 ?
O1 Mn1 O1 180.000(1) 2_676 . ?
O1 Mn1 O4 86.1(3) 2_676 2_676 ?
O1 Mn1 O4 93.9(3) . 2_676 ?
O1 Mn1 O4 93.9(3) 2_676 . ?
O1 Mn1 O4 86.1(3) . . ?
O4 Mn1 O4 180.000(1) 2_676 . ?
O1 Mn1 O9 90.8(4) 2_676 2_676 ?
O1 Mn1 O9 89.2(4) . 2_676 ?
O4 Mn1 O9 90.8(2) 2_676 2_676 ?
O4 Mn1 O9 89.2(2) . 2_676 ?
O1 Mn1 O9 89.2(4) 2_676 . ?
O1 Mn1 O9 90.8(4) . . ?
O4 Mn1 O9 89.2(2) 2_676 . ?
O4 Mn1 O9 90.8(2) . . ?
O9 Mn1 O9 180.000(1) 2_676 . ?
C6A O1 Mn1 132.1(10) . . ?
C1 O3 Eu1 96.9(5) . . ?
C5 O4 Mn1 138.5(5) . . ?
C5 O4 Eu1 92.4(5) . . ?
Mn1 O4 Eu1 127.0(3) . . ?
C5 O5 Eu1 94.0(5) . . ?
C1 O6 Eu1 153.4(6) . 2_565 ?
C1 O6 Eu1 93.8(5) . . ?
Eu1 O6 Eu1 112.4(2) 2_565 . ?
C6B O7 C6A 96.6(10) . . ?
C6B O7 Eu1 125.7(7) . . ?
C6A O7 Eu1 128.1(8) . . ?
C6B O8 Eu1 133.4(8) 2_565 . ?
C10 O9 Mn1 133.7(6) . . ?
C10 O10 Eu1 149.2(7) . . ?
O3 C1 O6 119.1(8) . . ?
O3 C1 C2 123.7(7) . . ?
O6 C1 C2 117.2(7) . . ?
O3 C1 Eu1 58.3(4) . . ?
O6 C1 Eu1 60.8(4) . . ?
C2 C1 Eu1 176.8(6) . . ?
C1 C2 C3 114.6(7) . . ?
C4 C3 C2 112.3(7) . . ?
O5 C5 O4 120.0(7) . . ?
O5 C5 C4 120.8(7) . 2_675 ?
O4 C5 C4 119.1(7) . 2_675 ?
O5 C5 Eu1 60.4(4) . . ?
O4 C5 Eu1 61.1(4) . . ?
C4 C5 Eu1 165.7(6) 2_675 . ?
C5 C4 C3 114.6(7) 2_675 . ?
O7 C6A O1 117.8(13) . . ?
O7 C6A C7A 112.6(15) . . ?
O1 C6A C7A 127.8(15) . . ?
C6A C7A C8A 111.7(16) . 2_566 ?
C7A C8A C9 115.1(15) 2_566 . ?
O7 C6B O8 133.0(12) . 2_565 ?
O7 C6B C7B 115.1(12) . . ?
O8 C6B C7B 111.7(12) 2_565 . ?
C6B C7B C8B 104.9(13) . 2_566 ?
C9 C8B C7B 106.9(13) . 2_566 ?
C8B C9 C10 111.8(10) . . ?
C8B C9 C8A 37.0(10) . . ?
C10 C9 C8A 116.5(11) . . ?
O9 C10 O10 125.6(9) . . ?
O9 C10 C9 119.8(8) . . ?
O10 C10 C9 114.6(8) . . ?
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 O6 2.336(6) 2_565 ?
Eu1 O10 2.361(6) . ?
Eu1 O8 2.414(7) . ?
Eu1 O7 2.421(6) . ?
Eu1 O2 2.456(7) . ?
Eu1 O5 2.492(6) . ?
Eu1 O4 2.507(6) . ?
Eu1 O3 2.530(6) . ?
Eu1 O6 2.584(6) . ?
Eu1 C5 2.860(8) . ?
Eu1 C1 2.953(8) . ?
Eu1 Eu1 4.0907(15) 2_565 ?
Mn1 O1 2.184(8) 2_676 ?
Mn1 O1 2.184(8) . ?
Mn1 O4 2.187(6) 2_676 ?
Mn1 O4 2.187(6) . ?
Mn1 O9 2.205(7) 2_676 ?
Mn1 O9 2.205(7) . ?
O1 C6A 1.49(2) . ?
O3 C1 1.249(10) . ?
O4 C5 1.273(10) . ?
O5 C5 1.241(10) . ?
O6 C1 1.269(10) . ?
O6 Eu1 2.336(6) 2_565 ?
O7 C6B 1.328(16) . ?
O7 C6A 1.46(2) . ?
O8 C6B 1.331(16) 2_565 ?
O9 C10 1.239(11) . ?
O10 C10 1.243(11) . ?
C1 C2 1.496(11) . ?
C2 C3 1.534(11) . ?
C3 C4 1.513(12) . ?
C5 C4 1.505(12) 2_675 ?
C4 C5 1.505(11) 2_675 ?
C6A C7A 1.53(3) . ?
C7A C8A 1.54(3) 2_566 ?
C8A C7A 1.54(3) 2_566 ?
C8A C9 1.63(2) . ?
C6B O8 1.331(16) 2_565 ?
C6B C7B 1.50(2) . ?
C7B C8B 1.58(2) 2_566 ?
C8B C9 1.44(2) . ?
C8B C7B 1.58(2) 2_566 ?
C9 C10 1.537(14) . ?
