#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008639.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_7008639
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_sum            'C20 H36 Eu2 Ni O22'
_chemical_formula_weight         991.12
_chemical_melting_point          C20H36Eu2NiO22
_chemical_name_common            (Eu2Ni(4H2O)(O2C(CH2)CO2)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
_cell_angle_alpha                106.055(5)
_cell_angle_beta                 97.118(4)
_cell_angle_gamma                110.197(4)
_cell_formula_units_Z            1
_cell_length_a                   8.899(2)
_cell_length_b                   9.210(2)
_cell_length_c                   10.087(3)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.51
_cell_volume                     723.2(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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4549
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    5.025
_exptl_absorpt_correction_T_max  0.7726
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          3.809
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.6006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                2991
_reflns_number_total             3264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505384f.txt
_cod_data_source_block           '[Eu2Ni(4H2O)[O2C(CH2)3CO2]4](2H2O)'
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7008639
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 0.22979(2) 0.10646(2) 0.122976(19) 0.02125(8) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 0.5000 0.01925(14) Uani 1 2 d S . .
O1 O 0.2612(4) 0.4858(5) 0.4446(4) 0.0308(7) Uani 1 1 d . . .
O2 O 0.3640(5) -0.0824(4) 0.1291(4) 0.0382(8) Uani 1 1 d . . .
O3 O 0.2399(3) 0.3466(3) 0.0420(3) 0.0292(6) Uani 1 1 d . . .
O4 O 0.4648(3) 0.3661(3) 0.2883(3) 0.0239(5) Uani 1 1 d . . .
O5 O 0.5101(3) 0.2398(3) 0.0907(3) 0.0304(6) Uani 1 1 d . . .
O6 O 0.0141(3) 0.1267(3) -0.0608(3) 0.0283(6) Uani 1 1 d . . .
O7 O 0.0446(3) 0.2046(3) 0.2412(3) 0.0294(6) Uani 1 1 d . . .
O8 O 0.2155(3) -0.0422(4) -0.1169(3) 0.0331(6) Uani 1 1 d . . .
O9 O 0.4195(4) 0.2832(3) 0.5399(3) 0.0337(7) Uani 1 1 d . . .
O10 O 0.2510(4) 0.0712(4) 0.3499(3) 0.0388(7) Uani 1 1 d . . .
O1W O 0.3345(5) 0.6614(4) 0.2418(4) 0.0393(8) Uani 1 1 d . . .
C1 C 0.1035(4) 0.2724(4) -0.0478(4) 0.0219(7) Uani 1 1 d . . .
C2 C 0.0422(5) 0.3512(5) -0.1411(4) 0.0272(8) Uani 1 1 d . . .
H2A H -0.0496 0.3726 -0.1106 0.033 Uiso 1 1 calc R . .
H2B H 0.0000 0.2732 -0.2376 0.033 Uiso 1 1 calc R . .
C3 C 0.1683(5) 0.5111(5) -0.1432(4) 0.0281(8) Uani 1 1 d . . .
H3A H 0.1121 0.5635 -0.1900 0.034 Uiso 1 1 calc R . .
H3B H 0.2225 0.5851 -0.0462 0.034 Uiso 1 1 calc R . .
C4 C 0.7029(5) 0.5177(5) 0.2198(5) 0.0329(9) Uani 1 1 d . . .
H4A H 0.7543 0.5711 0.3208 0.040 Uiso 1 1 calc R . .
H4B H 0.6666 0.5929 0.1877 0.040 Uiso 1 1 calc R . .
C5 C 0.5541(4) 0.3653(4) 0.1987(4) 0.0218(7) Uani 1 1 d . . .
C6 C -0.1114(5) 0.1459(4) 0.2276(4) 0.0235(7) Uani 1 1 d . . .
C7 C -0.1718(6) 0.2070(6) 0.3556(5) 0.0357(9) Uani 1 1 d . . .
H7A H -0.1068 0.3244 0.4000 0.043 Uiso 1 1 calc R . .
H7B H -0.2849 0.1924 0.3227 0.043 Uiso 1 1 calc R . .
C8 C -0.1676(8) 0.1306(8) 0.4669(6) 0.0556(14) Uani 1 1 d . . .
H8A H -0.0578 0.1340 0.4951 0.067 Uiso 1 1 calc R . .
H8B H -0.1917 0.1929 0.5499 0.067 Uiso 1 1 calc R . .
C9 C -0.2841(11) -0.0350(9) 0.4165(8) 0.093(3) Uani 1 1 d . . .
H9A H -0.2485 -0.0967 0.3415 0.111 Uiso 1 1 calc R . .
H9B H -0.3882 -0.0364 0.3726 0.111 Uiso 1 1 calc R . .
C10 C 0.3209(5) 0.1342(5) 0.4767(5) 0.0360(10) Uani 1 1 d . . .
H101 H 0.208(9) 0.417(9) 0.410(7) 0.05(2) Uiso 1 1 d . . .
H102 H 0.266(10) 0.559(11) 0.428(8) 0.09(3) Uiso 1 1 d . . .
H103 H 0.381(8) -0.106(8) 0.192(7) 0.05(2) Uiso 1 1 d . . .
H104 H 0.403(11) -0.125(11) 0.073(9) 0.10(3) Uiso 1 1 d . . .
H105 H 0.317(7) 0.582(7) 0.183(6) 0.034(14) Uiso 1 1 d . . .
H106 H 0.430(9) 0.682(8) 0.298(7) 0.06(2) Uiso 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'
Ni Ni 0.3393 1.1124 '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 O8 76.72(10) 2 . ?
O6 Eu1 O10 82.96(10) 2 . ?
O8 Eu1 O10 138.73(11) . . ?
O6 Eu1 O7 75.61(10) 2 . ?
O8 Eu1 O7 134.64(9) . . ?
O10 Eu1 O7 71.34(11) . . ?
O6 Eu1 O2 84.62(12) 2 . ?
O8 Eu1 O2 72.13(12) . . ?
O10 Eu1 O2 70.49(13) . . ?
O7 Eu1 O2 138.70(12) . . ?
O6 Eu1 O5 149.15(10) 2 . ?
O8 Eu1 O5 75.71(9) . . ?
O10 Eu1 O5 109.49(11) . . ?
O7 Eu1 O5 134.72(9) . . ?
O2 Eu1 O5 73.99(11) . . ?
O6 Eu1 O4 156.10(9) 2 . ?
O8 Eu1 O4 126.66(9) . . ?
O10 Eu1 O4 75.41(10) . . ?
O7 Eu1 O4 87.77(9) . . ?
O2 Eu1 O4 97.40(11) . . ?
O5 Eu1 O4 51.57(9) . . ?
O6 Eu1 O3 120.76(9) 2 . ?
O8 Eu1 O3 87.53(10) . . ?
O10 Eu1 O3 133.53(10) . . ?
O7 Eu1 O3 76.84(10) . . ?
O2 Eu1 O3 143.32(11) . . ?
O5 Eu1 O3 71.51(10) . . ?
O4 Eu1 O3 70.32(9) . . ?
O6 Eu1 O6 71.35(11) 2 . ?
O8 Eu1 O6 67.27(10) . . ?
O10 Eu1 O6 137.77(11) . . ?
O7 Eu1 O6 70.15(10) . . ?
O2 Eu1 O6 136.36(12) . . ?
O5 Eu1 O6 109.66(10) . . ?
O4 Eu1 O6 119.29(9) . . ?
O3 Eu1 O6 50.13(8) . . ?
O6 Eu1 C5 172.25(10) 2 . ?
O8 Eu1 C5 100.45(10) . . ?
O10 Eu1 C5 94.90(10) . . ?
O7 Eu1 C5 110.84(10) . . ?
O2 Eu1 C5 87.64(12) . . ?
O5 Eu1 C5 25.59(10) . . ?
O4 Eu1 C5 26.27(9) . . ?
O3 Eu1 C5 65.91(9) . . ?
O6 Eu1 C5 114.47(10) . . ?
O6 Eu1 C1 96.34(10) 2 . ?
O8 Eu1 C1 75.56(10) . . ?
O10 Eu1 C1 142.93(11) . . ?
O7 Eu1 C1 72.62(10) . . ?
O2 Eu1 C1 146.54(12) . . ?
O5 Eu1 C1 89.96(10) . . ?
O4 Eu1 C1 94.87(10) . . ?
O3 Eu1 C1 24.95(9) . . ?
O6 Eu1 C1 25.21(9) . . ?
C5 Eu1 C1 89.85(10) . . ?
O6 Eu1 Eu1 37.88(7) 2 2 ?
O8 Eu1 Eu1 67.41(7) . 2 ?
O10 Eu1 Eu1 114.12(8) . 2 ?
O7 Eu1 Eu1 68.61(7) . 2 ?
O2 Eu1 Eu1 114.48(9) . 2 ?
O5 Eu1 Eu1 135.87(7) . 2 ?
O4 Eu1 Eu1 148.12(6) . 2 ?
O3 Eu1 Eu1 83.24(6) . 2 ?
O6 Eu1 Eu1 33.46(6) . 2 ?
C5 Eu1 Eu1 147.68(7) . 2 ?
C1 Eu1 Eu1 58.53(7) . 2 ?
O9 Ni1 O9 179.999(2) . 2_666 ?
O9 Ni1 O4 91.22(11) . 2_666 ?
O9 Ni1 O4 88.78(11) 2_666 2_666 ?
O9 Ni1 O4 88.78(11) . . ?
O9 Ni1 O4 91.22(11) 2_666 . ?
O4 Ni1 O4 180.0 2_666 . ?
O9 Ni1 O1 92.35(15) . . ?
O9 Ni1 O1 87.65(15) 2_666 . ?
O4 Ni1 O1 93.32(12) 2_666 . ?
O4 Ni1 O1 86.68(12) . . ?
O9 Ni1 O1 87.65(15) . 2_666 ?
O9 Ni1 O1 92.35(15) 2_666 2_666 ?
O4 Ni1 O1 86.68(12) 2_666 2_666 ?
O4 Ni1 O1 93.32(12) . 2_666 ?
O1 Ni1 O1 180.0(2) . 2_666 ?
C1 O3 Eu1 96.4(2) . . ?
C5 O4 Ni1 135.7(2) . . ?
C5 O4 Eu1 92.8(2) . . ?
Ni1 O4 Eu1 130.92(12) . . ?
C5 O5 Eu1 95.5(2) . . ?
C1 O6 Eu1 156.4(2) . 2 ?
C1 O6 Eu1 93.7(2) . . ?
Eu1 O6 Eu1 108.65(11) 2 . ?
C6 O7 Eu1 134.0(2) . . ?
C6 O8 Eu1 140.1(3) 2 . ?
C10 O9 Ni1 138.9(3) . . ?
C10 O10 Eu1 146.0(3) . . ?
O3 C1 O6 119.7(3) . . ?
O3 C1 C2 122.0(3) . . ?
O6 C1 C2 118.3(3) . . ?
O3 C1 Eu1 58.68(19) . . ?
O6 C1 Eu1 61.08(19) . . ?
C2 C1 Eu1 176.8(3) . . ?
C1 C2 C3 115.8(3) . . ?
C4 C3 C2 111.8(3) 2_665 . ?
C5 C4 C3 115.0(4) . 2_665 ?
O5 C5 O4 118.9(3) . . ?
O5 C5 C4 121.3(3) . . ?
O4 C5 C4 119.6(3) . . ?
O5 C5 Eu1 58.96(19) . . ?
O4 C5 Eu1 60.94(18) . . ?
C4 C5 Eu1 166.7(3) . . ?
O8 C6 O7 124.9(4) 2 . ?
O8 C6 C7 118.4(4) 2 . ?
O7 C6 C7 116.7(3) . . ?
C8 C7 C6 117.9(4) . . ?
C9 C8 C7 111.0(5) . . ?
C8 C9 C10 120.1(5) . 2_556 ?
O10 C10 O9 125.9(4) . . ?
O10 C10 C9 121.8(4) . 2_556 ?
O9 C10 C9 112.2(4) . 2_556 ?
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 2.327(3) 2 ?
Eu1 O8 2.391(3) . ?
Eu1 O10 2.393(3) . ?
Eu1 O7 2.424(3) . ?
Eu1 O2 2.435(3) . ?
Eu1 O5 2.478(3) . ?
Eu1 O4 2.520(3) . ?
Eu1 O3 2.539(3) . ?
Eu1 O6 2.591(3) . ?
Eu1 C5 2.879(4) . ?
Eu1 C1 2.954(4) . ?
Eu1 Eu1 3.9978(9) 2 ?
Ni1 O9 2.047(3) . ?
Ni1 O9 2.047(3) 2_666 ?
Ni1 O4 2.071(3) 2_666 ?
Ni1 O4 2.071(3) . ?
Ni1 O1 2.078(3) . ?
Ni1 O1 2.078(3) 2_666 ?
O3 C1 1.254(4) . ?
O4 C5 1.276(5) . ?
O5 C5 1.249(5) . ?
O6 C1 1.261(5) . ?
O6 Eu1 2.327(3) 2 ?
O7 C6 1.278(5) . ?
O8 C6 1.249(5) 2 ?
O9 C10 1.267(5) . ?
O10 C10 1.226(5) . ?
C1 C2 1.495(5) . ?
C2 C3 1.519(5) . ?
C3 C4 1.516(6) 2_665 ?
C4 C5 1.500(5) . ?
C4 C3 1.516(6) 2_665 ?
C6 O8 1.249(5) 2 ?
C6 C7 1.500(6) . ?
C7 C8 1.484(7) . ?
C8 C9 1.417(9) . ?
C9 C10 1.590(8) 2_556 ?
C10 C9 1.590(8) 2_556 ?
