#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:45:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179490 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/87/4338725.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_4338725
loop_
_publ_author_name
'Díaz-Gallifa, Pau'
'Fabelo, Oscar'
'Pasán, Jorge'
'Cañadillas-Delgado, Laura'
'Lloret, Francesc'
'Julve, Miguel'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Two-Dimensional 3d-4f Heterometallic Coordination Polymers: Syntheses,
 Crystal Structures, and Magnetic Properties of Six New Co(II)-Ln(III)
 Compounds.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6299
_journal_page_last               6308
_journal_paper_doi               10.1021/ic5008582
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C20 H32 Co Eu2 O30'
_chemical_formula_weight         1115.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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                85.451(3)
_cell_angle_beta                 88.012(3)
_cell_angle_gamma                63.791(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5563(2)
_cell_length_b                   8.8685(1)
_cell_length_c                   11.7221(2)
_cell_measurement_temperature    293(2)
_cell_volume                     795.53(3)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13412
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.18
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.530
_exptl_absorpt_correction_T_max  0.8396
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             545
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0281
_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)+(0.0281P)²+1.6157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3230
_reflns_number_total             3640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5008582_si_004.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
'Adding full bibliography for 4338723--4338728.cif.'
_cod_database_code               4338725
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 0.60260(2) 0.63791(2) 0.916910(18) 0.01114(7) Uani 1 1 d .
Co1 Co 0.5000 0.5000 0.5000 0.01278(16) Uani 1 2 d S
C1 C -0.0670(5) 0.9432(5) 0.8849(4) 0.0138(8) Uani 1 1 d .
H1 H -0.1169 0.9291 0.9542 0.017 Uiso 1 1 calc R
C2 C 0.0918(5) 0.8159(5) 0.8519(3) 0.0117(8) Uani 1 1 d .
C3 C 0.1649(5) 0.8350(5) 0.7477(3) 0.0130(8) Uani 1 1 d .
C4 C 0.0765(5) 0.9811(5) 0.6769(4) 0.0175(9) Uani 1 1 d .
H2 H 0.1239 0.9933 0.6061 0.021 Uiso 1 1 calc R
C5 C -0.0801(5) 1.1080(5) 0.7098(4) 0.0154(8) Uani 1 1 d .
C6 C -0.1516(5) 1.0906(5) 0.8158(3) 0.0121(8) Uani 1 1 d .
C7 C 0.1829(5) 0.6631(5) 0.9310(3) 0.0126(8) Uani 1 1 d .
C8 C 0.3353(5) 0.7062(5) 0.7035(3) 0.0134(8) Uani 1 1 d .
C9 C -0.1713(5) 1.2615(5) 0.6283(4) 0.0189(9) Uani 1 1 d .
C10 C -0.3069(5) 1.2351(5) 0.8639(3) 0.0125(8) Uani 1 1 d .
O1 O 0.3488(3) 0.5777(3) 0.9214(2) 0.0138(6) Uani 1 1 d .
O2 O 0.1023(4) 0.6180(4) 1.0050(3) 0.0195(6) Uani 1 1 d .
O1W O 0.5311(5) 0.9318(4) 0.8602(3) 0.0306(8) Uani 1 1 d .
O3 O 0.4709(4) 0.7186(4) 0.7293(2) 0.0173(6) Uani 1 1 d .
O2W O 0.8397(5) 0.6288(5) 0.7948(3) 0.0406(9) Uani 1 1 d .
O4 O 0.3294(4) 0.6037(4) 0.6384(3) 0.0200(7) Uani 1 1 d .
O3W O 0.7581(4) 0.7254(4) 1.0474(3) 0.0210(7) Uani 1 1 d .
O5 O -0.0879(4) 1.3424(4) 0.5938(3) 0.0319(8) Uani 1 1 d .
O4W O 0.3508(4) 0.3686(4) 0.4748(3) 0.0221(7) Uani 1 1 d .
O6 O -0.3216(4) 1.2906(4) 0.5977(3) 0.0201(7) Uani 1 1 d .
O5W O 0.1642(8) 0.3813(9) 0.7212(4) 0.0854(18) Uani 1 1 d .
O7 O -0.3252(4) 1.3798(3) 0.8318(2) 0.0164(6) Uani 1 1 d .
O6W O 0.5480(12) 0.0397(10) 0.6268(6) 0.128(3) Uani 1 1 d .
O8 O -0.4000(4) 1.1999(4) 0.9375(3) 0.0186(6) Uani 1 1 d .
O7W O 0.8698(12) 0.7905(11) 0.6030(7) 0.141(3) 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'
Co Co 0.3494 0.9721 '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'
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
O7 Eu1 O3 74.61(10) 1_645 .
O7 Eu1 O2W 80.43(12) 1_645 .
O3 Eu1 O2W 76.92(11) . .
O7 Eu1 O3W 132.97(10) 1_645 .
O3 Eu1 O3W 139.57(10) . .
O2W Eu1 O3W 79.88(12) . .
O7 Eu1 O1W 139.57(11) 1_645 .
O3 Eu1 O1W 69.04(11) . .
O2W Eu1 O1W 74.76(13) . .
O3W Eu1 O1W 73.17(11) . .
O7 Eu1 O8 136.80(10) 1_645 2_577
O3 Eu1 O8 111.08(10) . 2_577
O2W Eu1 O8 142.65(12) . 2_577
O3W Eu1 O8 71.04(10) . 2_577
O1W Eu1 O8 74.73(11) . 2_577
O7 Eu1 O1 70.13(9) 1_645 .
O3 Eu1 O1 72.41(9) . .
O2W Eu1 O1 141.90(11) . .
O3W Eu1 O1 138.12(10) . .
O1W Eu1 O1 113.28(10) . .
O8 Eu1 O1 71.33(9) 2_577 .
O7 Eu1 O1 74.03(9) 1_645 2_667
O3 Eu1 O1 139.76(10) . 2_667
O2W Eu1 O1 121.29(11) . 2_667
O3W Eu1 O1 80.67(10) . 2_667
O1W Eu1 O1 146.39(10) . 2_667
O8 Eu1 O1 77.08(9) 2_577 2_667
O1 Eu1 O1 73.63(10) . 2_667
O7 Eu1 O2 65.75(10) 1_645 2_667
O3 Eu1 O2 132.24(9) . 2_667
O2W Eu1 O2 71.37(12) . 2_667
O3W Eu1 O2 67.56(10) . 2_667
O1W Eu1 O2 131.49(11) . 2_667
O8 Eu1 O2 115.88(10) 2_577 2_667
O1 Eu1 O2 114.87(9) . 2_667
O1 Eu1 O2 50.00(9) 2_667 2_667
O7 Eu1 C7 67.19(10) 1_645 2_667
O3 Eu1 C7 141.80(10) . 2_667
O2W Eu1 C7 95.97(13) . 2_667
O3W Eu1 C7 72.95(10) . 2_667
O1W Eu1 C7 145.95(11) . 2_667
O8 Eu1 C7 97.33(10) 2_577 2_667
O1 Eu1 C7 94.38(10) . 2_667
O1 Eu1 C7 25.34(10) 2_667 2_667
O2 Eu1 C7 24.67(10) 2_667 2_667
O7 Eu1 Eu1 67.43(7) 1_645 2_667
O3 Eu1 Eu1 107.04(7) . 2_667
O2W Eu1 Eu1 144.54(10) . 2_667
O3W Eu1 Eu1 111.07(7) . 2_667
O1W Eu1 Eu1 140.27(8) . 2_667
O8 Eu1 Eu1 70.18(7) 2_577 2_667
O1 Eu1 Eu1 37.14(6) . 2_667
O1 Eu1 Eu1 36.49(6) 2_667 2_667
O2 Eu1 Eu1 81.73(6) 2_667 2_667
C7 Eu1 Eu1 58.58(8) 2_667 2_667
O6 Co1 O6 180.0 1_645 2_576
O6 Co1 O4W 89.88(12) 1_645 .
O6 Co1 O4W 90.12(12) 2_576 .
O6 Co1 O4W 90.12(12) 1_645 2_666
O6 Co1 O4W 89.88(12) 2_576 2_666
O4W Co1 O4W 180.00(10) . 2_666
O6 Co1 O4 95.02(12) 1_645 .
O6 Co1 O4 84.98(12) 2_576 .
O4W Co1 O4 85.96(12) . .
O4W Co1 O4 94.04(12) 2_666 .
O6 Co1 O4 84.98(12) 1_645 2_666
O6 Co1 O4 95.02(12) 2_576 2_666
O4W Co1 O4 94.04(12) . 2_666
O4W Co1 O4 85.96(12) 2_666 2_666
O4 Co1 O4 180.0 . 2_666
C6 C1 C2 121.0(4) . .
C3 C2 C1 119.7(3) . .
C3 C2 C7 120.9(3) . .
C1 C2 C7 119.4(4) . .
C2 C3 C4 119.1(3) . .
C2 C3 C8 124.3(3) . .
C4 C3 C8 116.6(4) . .
C5 C4 C3 121.3(4) . .
C4 C5 C6 119.7(4) . .
C4 C5 C9 118.8(4) . .
C6 C5 C9 121.6(3) . .
C1 C6 C5 119.2(3) . .
C1 C6 C10 118.5(4) . .
C5 C6 C10 121.8(3) . .
O2 C7 O1 120.0(4) . .
O2 C7 C2 121.4(3) . .
O1 C7 C2 118.6(4) . .
O2 C7 Eu1 64.1(2) . 2_667
O1 C7 Eu1 56.00(19) . 2_667
C2 C7 Eu1 174.2(3) . 2_667
O4 C8 O3 125.5(4) . .
O4 C8 C3 117.4(4) . .
O3 C8 C3 116.8(4) . .
O5 C9 O6 126.3(4) . .
O5 C9 C5 117.6(4) . .
O6 C9 C5 116.0(4) . .
O7 C10 O8 125.8(3) . .
O7 C10 C6 116.1(3) . .
O8 C10 C6 117.9(3) . .
C7 O1 Eu1 136.3(2) . .
C7 O1 Eu1 98.7(2) . 2_667
Eu1 O1 Eu1 106.37(10) . 2_667
C7 O2 Eu1 91.3(2) . 2_667
C8 O3 Eu1 123.6(3) . .
C8 O4 Co1 126.4(3) . .
C9 O6 Co1 128.1(3) . 1_465
C10 O7 Eu1 137.2(3) . 1_465
C10 O8 Eu1 132.6(2) . 2_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O7 2.384(3) 1_645
Eu1 O3 2.414(3) .
Eu1 O2W 2.417(3) .
Eu1 O3W 2.440(3) .
Eu1 O1W 2.440(3) .
Eu1 O8 2.443(3) 2_577
Eu1 O1 2.453(3) .
Eu1 O1 2.490(3) 2_667
Eu1 O2 2.671(3) 2_667
Eu1 C7 2.970(4) 2_667
Eu1 Eu1 3.9574(4) 2_667
Co1 O6 2.090(3) 1_645
Co1 O6 2.090(3) 2_576
Co1 O4W 2.114(3) .
Co1 O4W 2.114(3) 2_666
Co1 O4 2.120(3) .
Co1 O4 2.120(3) 2_666
C1 C6 1.388(5) .
C1 C2 1.396(5) .
C2 C3 1.386(6) .
C2 C7 1.490(5) .
C3 C4 1.396(5) .
C3 C8 1.506(5) .
C4 C5 1.383(5) .
C5 C6 1.393(6) .
C5 C9 1.511(6) .
C6 C10 1.511(5) .
C7 O2 1.240(5) .
C7 O1 1.286(5) .
C7 Eu1 2.970(4) 2_667
C8 O4 1.250(5) .
C8 O3 1.262(5) .
C9 O5 1.254(5) .
C9 O6 1.254(5) .
C10 O7 1.250(5) .
C10 O8 1.267(5) .
O1 Eu1 2.490(3) 2_667
O2 Eu1 2.671(3) 2_667
O6 Co1 2.090(3) 1_465
O7 Eu1 2.384(3) 1_465
O8 Eu1 2.443(3) 2_577
