#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:05:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 179951 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/46/7024678.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_7024678
loop_
_publ_author_name
'Cañadillas-Delgado, Laura'
'Fabelo, Oscar'
'Pasán, Jorge'
'Delgado, Fernando S.'
'Lloret, Francesc'
'Julve, Miguel'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Intramolecular ferro- and antiferromagnetic interactions in
 oxo-carboxylate bridged digadolinium(III) complexes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7286
_journal_page_last               7293
_journal_paper_doi               10.1039/b920156d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C30 H62 Gd2 O16'
_chemical_formula_weight         993.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 100.164(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9894(7)
_cell_length_b                   14.1340(6)
_cell_length_c                   17.5045(19)
_cell_measurement_temperature    293(2)
_cell_volume                     2189.2(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 0.968
_diffrn_measured_fraction_theta_max 0.959
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11558
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         6.41
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    3.061
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0077P)²+7.5488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                3480
_reflns_number_total             4824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920156d.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7024678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Gd1 Gd 0.48221(3) 1.110386(15) 0.422008(17) 0.03714(10) Uani 1 1 d .
C1 C 0.7036(6) 1.1100(4) 0.5650(4) 0.0496(14) Uani 1 1 d .
C2 C 0.7970(11) 1.1161(6) 0.6445(6) 0.102(3) Uani 1 1 d .
H2A H 0.8875 1.1525 0.6420 0.122 Uiso 1 1 calc R
H2B H 0.8282 1.0529 0.6621 0.122 Uiso 1 1 calc R
C3 C 0.7115(17) 1.1625(12) 0.7042(7) 0.157(5) Uani 1 1 d .
H3A H 0.6880 1.2274 0.6886 0.188 Uiso 1 1 calc R
H3B H 0.6167 1.1294 0.7031 0.188 Uiso 1 1 calc R
C4 C 0.798(3) 1.1621(19) 0.7860(13) 0.247(11) Uani 1 1 d .
H4A H 0.8471 1.1010 0.7946 0.296 Uiso 1 1 calc R
H4B H 0.8774 1.2090 0.7887 0.296 Uiso 1 1 calc R
C5 C 0.733(4) 1.177(3) 0.8406(18) 0.340(19) Uani 1 1 d .
H5A H 0.8047 1.1741 0.8882 0.510 Uiso 1 1 calc R
H5B H 0.6568 1.1292 0.8413 0.510 Uiso 1 1 calc R
H5C H 0.6867 1.2380 0.8352 0.510 Uiso 1 1 calc R
C6 C 0.7129(6) 1.0371(4) 0.3466(4) 0.0563(16) Uani 1 1 d .
C7 C 0.8193(11) 0.9986(6) 0.2990(8) 0.105(4) Uani 1 1 d .
H7A H 0.8981 1.0453 0.2985 0.126 Uiso 1 1 calc R
H7B H 0.8670 0.9433 0.3257 0.126 Uiso 1 1 calc R
C8 C 0.771(3) 0.975(4) 0.230(3) 0.38(3) Uani 1 1 d .
H8A1 H 0.8546 0.9850 0.2030 0.461 Uiso 1 1 calc R
H8A2 H 0.7556 0.9074 0.2314 0.461 Uiso 1 1 calc R
C9 C 0.663(4) 1.005(3) 0.1877(16) 0.33(2) Uani 1 1 d .
H9A1 H 0.6629 1.0723 0.1981 0.392 Uiso 1 1 calc R
H9A2 H 0.5772 0.9791 0.2072 0.392 Uiso 1 1 calc R
C10 C 0.621(5) 0.996(3) 0.0981(18) 0.42(2) Uani 1 1 d .
H10A H 0.5306 1.0312 0.0800 0.626 Uiso 1 1 calc R
H10B H 0.6054 0.9308 0.0841 0.626 Uiso 1 1 calc R
H10C H 0.7021 1.0210 0.0748 0.626 Uiso 1 1 calc R
C11 C 0.2547(7) 1.1357(4) 0.2912(4) 0.0529(15) Uani 1 1 d .
C12 C 0.1435(8) 1.1683(7) 0.2231(5) 0.086(2) Uani 1 1 d .
H12A H 0.0540 1.1290 0.2193 0.103 Uiso 1 1 calc R
H12B H 0.1141 1.2324 0.2332 0.103 Uiso 1 1 calc R
C13 C 0.1918(13) 1.1673(12) 0.1478(6) 0.147(5) Uani 1 1 d .
H13A H 0.2282 1.1042 0.1395 0.176 Uiso 1 1 calc R
H13B H 0.2772 1.2099 0.1507 0.176 Uiso 1 1 calc R
C14 C 0.080(2) 1.1933(19) 0.0788(9) 0.239(10) Uani 1 1 d .
H14A H -0.0058 1.1511 0.0757 0.286 Uiso 1 1 calc R
H14B H 0.0445 1.2569 0.0863 0.286 Uiso 1 1 calc R
C15 C 0.131(4) 1.191(4) 0.0062(13) 0.43(3) Uani 1 1 d .
H15A H 0.0503 1.2086 -0.0346 0.643 Uiso 1 1 calc R
H15B H 0.1640 1.1276 -0.0031 0.643 Uiso 1 1 calc R
H15C H 0.2143 1.2337 0.0075 0.643 Uiso 1 1 calc R
O1 O 0.6278(4) 1.0347(2) 0.5445(2) 0.0431(9) Uani 1 1 d .
O2 O 0.6904(5) 1.1785(3) 0.5200(3) 0.0615(12) Uani 1 1 d .
O3 O 0.6236(4) 0.9831(2) 0.3729(3) 0.0550(11) Uani 1 1 d .
O4 O 0.7092(4) 1.1249(3) 0.3594(3) 0.0589(12) Uani 1 1 d .
O5 O 0.3834(5) 1.1073(3) 0.2834(3) 0.0690(13) Uani 1 1 d .
O6 O 0.2202(4) 1.1397(3) 0.3577(3) 0.0499(10) Uani 1 1 d .
O1W O 0.4748(4) 1.2752(2) 0.3957(3) 0.0560(12) Uani 1 1 d .
O2W O 0.3571(5) 1.1617(3) 0.5251(3) 0.0552(11) 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'
Gd Gd -0.1653 3.9035 '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
O1W Gd1 O1 152.83(12) . 3_676
O1W Gd1 O2W 81.28(14) . .
O1 Gd1 O2W 78.84(13) 3_676 .
O1W Gd1 O5 80.29(16) . .
O1 Gd1 O5 97.74(15) 3_676 .
O2W Gd1 O5 128.19(14) . .
O1W Gd1 O3 130.74(14) . .
O1 Gd1 O3 73.65(13) 3_676 .
O2W Gd1 O3 145.93(14) . .
O5 Gd1 O3 75.93(15) . .
O1W Gd1 O6 75.76(13) . .
O1 Gd1 O6 81.53(12) 3_676 .
O2W Gd1 O6 75.85(15) . .
O5 Gd1 O6 52.77(14) . .
O3 Gd1 O6 118.56(14) . .
O1W Gd1 O4 80.25(13) . .
O1 Gd1 O4 125.77(12) 3_676 .
O2W Gd1 O4 146.63(15) . .
O5 Gd1 O4 75.26(15) . .
O3 Gd1 O4 52.30(12) . .
O6 Gd1 O4 125.28(15) . .
O1W Gd1 O2 75.35(14) . .
O1 Gd1 O2 116.99(13) 3_676 .
O2W Gd1 O2 76.16(15) . .
O5 Gd1 O2 142.14(15) . .
O3 Gd1 O2 98.75(15) . .
O6 Gd1 O2 142.22(14) . .
O4 Gd1 O2 72.40(15) . .
O1W Gd1 O1 124.69(13) . .
O1 Gd1 O1 66.84(13) 3_676 .
O2W Gd1 O1 74.51(13) . .
O5 Gd1 O1 151.24(13) . .
O3 Gd1 O1 76.40(13) . .
O6 Gd1 O1 139.97(13) . .
O4 Gd1 O1 93.79(13) . .
O2 Gd1 O1 51.02(12) . .
O1W Gd1 C11 74.06(16) . .
O1 Gd1 C11 92.05(15) 3_676 .
O2W Gd1 C11 101.76(18) . .
O5 Gd1 C11 26.45(16) . .
O3 Gd1 C11 98.97(17) . .
O6 Gd1 C11 26.55(15) . .
O4 Gd1 C11 99.55(18) . .
O2 Gd1 C11 149.29(16) . .
O1 Gd1 C11 158.88(15) . .
O1W Gd1 C6 105.38(16) . .
O1 Gd1 C6 99.69(15) 3_676 .
O2W Gd1 C6 159.40(18) . .
O5 Gd1 C6 72.42(17) . .
O3 Gd1 C6 26.04(15) . .
O6 Gd1 C6 124.52(17) . .
O4 Gd1 C6 26.33(14) . .
O2 Gd1 C6 86.56(17) . .
O1 Gd1 C6 85.96(16) . .
C11 Gd1 C6 98.8(2) . .
O1W Gd1 C1 99.22(15) . .
O1 Gd1 C1 92.15(15) 3_676 .
O2W Gd1 C1 72.19(16) . .
O5 Gd1 C1 158.72(16) . .
O3 Gd1 C1 88.97(16) . .
O6 Gd1 C1 148.03(16) . .
O4 Gd1 C1 83.65(17) . .
O2 Gd1 C1 25.04(13) . .
O1 Gd1 C1 26.06(13) . .
C11 Gd1 C1 171.80(17) . .
C6 Gd1 C1 87.40(18) . .
O2 C1 O1 119.0(5) . .
O2 C1 C2 121.4(5) . .
O1 C1 C2 119.4(6) . .
O2 C1 Gd1 58.6(3) . .
O1 C1 Gd1 60.7(3) . .
C2 C1 Gd1 170.6(6) . .
C1 C2 C3 112.9(8) . .
C1 C2 H2A 109.0 . .
C3 C2 H2A 109.0 . .
C1 C2 H2B 109.0 . .
C3 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
C4 C3 C2 114.0(15) . .
C4 C3 H3A 108.8 . .
C2 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
C2 C3 H3B 108.8 . .
H3A C3 H3B 107.6 . .
C5 C4 C3 120(3) . .
C5 C4 H4A 107.2 . .
C3 C4 H4A 107.2 . .
C5 C4 H4B 107.2 . .
C3 C4 H4B 107.2 . .
H4A C4 H4B 106.8 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O3 C6 O4 119.7(5) . .
O3 C6 C7 120.2(6) . .
O4 C6 C7 120.1(6) . .
O3 C6 Gd1 58.9(3) . .
O4 C6 Gd1 61.0(3) . .
C7 C6 Gd1 173.3(7) . .
C8 C7 C6 119.2(14) . .
C8 C7 H7A 107.5 . .
C6 C7 H7A 107.5 . .
C8 C7 H7B 107.5 . .
C6 C7 H7B 107.5 . .
H7A C7 H7B 107.0 . .
C9 C8 C7 128(3) . .
C9 C8 H8A1 105.2 . .
C7 C8 H8A1 105.2 . .
C9 C8 H8A2 105.2 . .
C7 C8 H8A2 105.2 . .
H8A1 C8 H8A2 106.0 . .
C8 C9 C10 129(3) . .
C8 C9 H9A1 105.0 . .
C10 C9 H9A1 105.0 . .
C8 C9 H9A2 105.0 . .
C10 C9 H9A2 105.0 . .
H9A1 C9 H9A2 105.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 O6 119.8(6) . .
O5 C11 C12 120.9(7) . .
O6 C11 C12 119.2(6) . .
O5 C11 Gd1 59.7(3) . .
O6 C11 Gd1 60.9(3) . .
C12 C11 Gd1 169.1(5) . .
C13 C12 C11 117.2(7) . .
C13 C12 H12A 108.0 . .
C11 C12 H12A 108.0 . .
C13 C12 H12B 108.0 . .
C11 C12 H12B 108.0 . .
H12A C12 H12B 107.2 . .
C12 C13 C14 118.0(11) . .
C12 C13 H13A 107.8 . .
C14 C13 H13A 107.8 . .
C12 C13 H13B 107.8 . .
C14 C13 H13B 107.8 . .
H13A C13 H13B 107.1 . .
C15 C14 C13 116.2(17) . .
C15 C14 H14A 108.2 . .
C13 C14 H14A 108.2 . .
C15 C14 H14B 108.2 . .
C13 C14 H14B 108.2 . .
H14A C14 H14B 107.4 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C1 O1 Gd1 150.0(4) . 3_676
C1 O1 Gd1 93.2(3) . .
Gd1 O1 Gd1 113.16(13) 3_676 .
C1 O2 Gd1 96.4(3) . .
C6 O3 Gd1 95.0(3) . .
C6 O4 Gd1 92.7(3) . .
C11 O5 Gd1 93.9(4) . .
C11 O6 Gd1 92.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1W 2.374(3) .
Gd1 O1 2.394(3) 3_676
Gd1 O2W 2.401(4) .
Gd1 O5 2.433(5) .
Gd1 O3 2.444(4) .
Gd1 O6 2.459(4) .
Gd1 O4 2.490(4) .
Gd1 O2 2.498(4) .
Gd1 O1 2.543(4) .
Gd1 C11 2.811(6) .
Gd1 C6 2.843(6) .
Gd1 C1 2.910(6) .
C1 O2 1.239(7) .
C1 O1 1.280(6) .
C1 C2 1.496(11) .
C2 C3 1.547(16) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.50(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.22(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 O3 1.253(7) .
C6 O4 1.262(7) .
C6 C7 1.478(10) .
C7 C8 1.25(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.18(4) .
C8 H8A1 0.9700 .
C8 H8A2 0.9700 .
C9 C10 1.55(4) .
C9 H9A1 0.9700 .
C9 H9A2 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O5 1.255(7) .
C11 O6 1.258(7) .
C11 C12 1.487(10) .
C12 C13 1.459(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.475(16) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.43(2) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
O1 Gd1 2.394(3) 3_676
