#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:45:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179490 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/87/4338724.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_4338724
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 Gd2 O30'
_chemical_formula_weight         1125.89
_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                85.439(3)
_cell_angle_beta                 87.941(3)
_cell_angle_gamma                63.764(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5403(4)
_cell_length_b                   8.8537(6)
_cell_length_c                   11.7225(5)
_cell_measurement_temperature    293(2)
_cell_volume                     792.54(8)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0289
_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            13871
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.44
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.774
_exptl_absorpt_correction_T_max  0.7627
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             547
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0248
_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)+(0.0268P)²+1.9187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                3331
_reflns_number_total             3619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5008582_si_006.cif
_cod_data_source_block           Compound-5
_cod_depositor_comments
'Adding full bibliography for 4338723--4338728.cif.'
_cod_original_cell_volume        792.54(7)
_cod_database_code               4338724
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
Gd1 Gd 0.60218(2) 0.63772(2) 0.917131(15) 0.01153(6) Uani 1 1 d .
Co1 Co 0.5000 0.5000 0.5000 0.01395(15) Uani 1 2 d S
C1 C -0.0670(5) 0.9427(4) 0.8855(3) 0.0143(7) Uani 1 1 d .
H1 H -0.1170 0.9280 0.9547 0.017 Uiso 1 1 calc R
C2 C 0.0917(5) 0.8160(4) 0.8524(3) 0.0133(7) Uani 1 1 d .
C3 C 0.1646(5) 0.8354(5) 0.7476(3) 0.0143(7) Uani 1 1 d .
C4 C 0.0769(5) 0.9806(5) 0.6774(3) 0.0194(8) Uani 1 1 d .
H2 H 0.1245 0.9925 0.6066 0.023 Uiso 1 1 calc R
C5 C -0.0798(5) 1.1083(5) 0.7102(3) 0.0161(7) Uani 1 1 d .
C6 C -0.1522(4) 1.0910(4) 0.8165(3) 0.0134(7) Uani 1 1 d .
C7 C 0.1827(5) 0.6625(4) 0.9319(3) 0.0128(7) Uani 1 1 d .
C8 C 0.3360(5) 0.7057(5) 0.7040(3) 0.0147(7) Uani 1 1 d .
C9 C -0.1711(5) 1.2608(5) 0.6282(3) 0.0188(8) Uani 1 1 d .
C10 C -0.3068(5) 1.2357(4) 0.8637(3) 0.0132(7) Uani 1 1 d .
O1 O 0.3490(3) 0.5773(3) 0.9222(2) 0.0147(5) Uani 1 1 d .
O2 O 0.1020(3) 0.6172(3) 1.0058(2) 0.0187(6) Uani 1 1 d .
O1W O 0.5309(5) 0.9311(4) 0.8605(3) 0.0320(7) Uani 1 1 d .
O3 O 0.4719(3) 0.7178(3) 0.7301(2) 0.0176(5) Uani 1 1 d .
O2W O 0.8389(4) 0.6287(5) 0.7963(3) 0.0382(8) Uani 1 1 d .
O4 O 0.3300(4) 0.6038(4) 0.6384(2) 0.0207(6) Uani 1 1 d .
O3W O 0.7568(4) 0.7252(4) 1.0468(3) 0.0223(6) Uani 1 1 d .
O5 O -0.0878(4) 1.3421(4) 0.5940(3) 0.0318(8) Uani 1 1 d .
O4W O 0.3506(4) 0.3678(4) 0.4750(3) 0.0244(6) Uani 1 1 d .
O6 O -0.3220(4) 1.2904(3) 0.5975(2) 0.0201(6) Uani 1 1 d .
O5W O 0.1644(8) 0.3821(8) 0.7225(4) 0.0830(18) Uani 1 1 d .
O7 O -0.3254(3) 1.3803(3) 0.8322(2) 0.0172(5) Uani 1 1 d .
O6W O 0.5467(12) 0.0401(10) 0.6278(6) 0.128(3) Uani 1 1 d .
O8 O -0.3997(3) 1.2005(3) 0.9379(2) 0.0190(6) Uani 1 1 d .
O7W O 0.8697(12) 0.7896(12) 0.6037(6) 0.134(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'
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
O7 Gd1 O2W 80.48(11) 1_645 .
O7 Gd1 O3 74.49(9) 1_645 .
O2W Gd1 O3 76.95(11) . .
O7 Gd1 O3W 133.02(9) 1_645 .
O2W Gd1 O3W 79.66(11) . .
O3 Gd1 O3W 139.46(10) . .
O7 Gd1 O1W 139.48(10) 1_645 .
O2W Gd1 O1W 74.73(13) . .
O3 Gd1 O1W 69.05(10) . .
O3W Gd1 O1W 73.10(10) . .
O7 Gd1 O8 136.86(9) 1_645 2_577
O2W Gd1 O8 142.53(11) . 2_577
O3 Gd1 O8 111.25(9) . 2_577
O3W Gd1 O8 71.04(9) . 2_577
O1W Gd1 O8 74.77(10) . 2_577
O7 Gd1 O1 70.20(9) 1_645 .
O2W Gd1 O1 142.24(11) . .
O3 Gd1 O1 72.73(9) . .
O3W Gd1 O1 137.99(9) . .
O1W Gd1 O1 113.41(10) . .
O8 Gd1 O1 71.23(9) 2_577 .
O7 Gd1 O1 74.03(9) 1_645 2_667
O2W Gd1 O1 121.07(11) . 2_667
O3 Gd1 O1 139.81(9) . 2_667
O3W Gd1 O1 80.72(9) . 2_667
O1W Gd1 O1 146.47(10) . 2_667
O8 Gd1 O1 77.17(9) 2_577 2_667
O1 Gd1 O1 73.52(9) . 2_667
O7 Gd1 O2 65.83(9) 1_645 2_667
O2W Gd1 O2 70.95(11) . 2_667
O3 Gd1 O2 131.97(9) . 2_667
O3W Gd1 O2 67.51(9) . 2_667
O1W Gd1 O2 131.21(10) . 2_667
O8 Gd1 O2 116.05(9) 2_577 2_667
O1 Gd1 O2 115.03(8) . 2_667
O1 Gd1 O2 50.19(8) 2_667 2_667
O7 Gd1 C7 67.23(9) 1_645 2_667
O2W Gd1 C7 95.63(12) . 2_667
O3 Gd1 C7 141.71(9) . 2_667
O3W Gd1 C7 72.93(10) . 2_667
O1W Gd1 C7 145.84(10) . 2_667
O8 Gd1 C7 97.48(10) 2_577 2_667
O1 Gd1 C7 94.43(9) . 2_667
O1 Gd1 C7 25.46(9) 2_667 2_667
O2 Gd1 C7 24.74(9) 2_667 2_667
O7 Gd1 Gd1 67.49(7) 1_645 2_667
O2W Gd1 Gd1 144.53(9) . 2_667
O3 Gd1 Gd1 107.20(6) . 2_667
O3W Gd1 Gd1 111.07(7) . 2_667
O1W Gd1 Gd1 140.35(8) . 2_667
O8 Gd1 Gd1 70.18(6) 2_577 2_667
O1 Gd1 Gd1 37.03(6) . 2_667
O1 Gd1 Gd1 36.49(6) 2_667 2_667
O2 Gd1 Gd1 81.97(6) 2_667 2_667
C7 Gd1 Gd1 58.73(7) 2_667 2_667
O6 Co1 O6 180.0 2_576 1_645
O6 Co1 O4 94.89(11) 2_576 2_666
O6 Co1 O4 85.11(11) 1_645 2_666
O6 Co1 O4 85.11(11) 2_576 .
O6 Co1 O4 94.89(11) 1_645 .
O4 Co1 O4 180.000(1) 2_666 .
O6 Co1 O4W 89.67(11) 2_576 2_666
O6 Co1 O4W 90.33(11) 1_645 2_666
O4 Co1 O4W 86.12(11) 2_666 2_666
O4 Co1 O4W 93.88(11) . 2_666
O6 Co1 O4W 90.33(11) 2_576 .
O6 Co1 O4W 89.67(11) 1_645 .
O4 Co1 O4W 93.88(11) 2_666 .
O4 Co1 O4W 86.12(11) . .
O4W Co1 O4W 180.0 2_666 .
C2 C1 C6 121.0(3) . .
C1 C2 C3 119.7(3) . .
C1 C2 C7 119.1(3) . .
C3 C2 C7 121.2(3) . .
C4 C3 C2 119.2(3) . .
C4 C3 C8 117.0(3) . .
C2 C3 C8 123.8(3) . .
C5 C4 C3 121.5(4) . .
C4 C5 C6 119.5(3) . .
C4 C5 C9 118.8(3) . .
C6 C5 C9 121.6(3) . .
C1 C6 C5 119.0(3) . .
C1 C6 C10 119.1(3) . .
C5 C6 C10 121.5(3) . .
O2 C7 O1 120.0(3) . .
O2 C7 C2 121.6(3) . .
O1 C7 C2 118.3(3) . .
O2 C7 Gd1 64.23(19) . 2_667
O1 C7 Gd1 55.85(18) . 2_667
C2 C7 Gd1 173.8(2) . 2_667
O4 C8 O3 125.6(3) . .
O4 C8 C3 117.3(3) . .
O3 C8 C3 116.9(3) . .
O5 C9 O6 126.2(4) . .
O5 C9 C5 117.3(3) . .
O6 C9 C5 116.4(3) . .
O7 C10 O8 125.6(3) . .
O7 C10 C6 116.8(3) . .
O8 C10 C6 117.5(3) . .
C7 O1 Gd1 136.4(2) . .
C7 O1 Gd1 98.7(2) . 2_667
Gd1 O1 Gd1 106.48(9) . 2_667
C7 O2 Gd1 91.0(2) . 2_667
C8 O3 Gd1 123.6(2) . .
C8 O4 Co1 126.7(3) . .
C9 O6 Co1 128.1(3) . 1_465
C10 O7 Gd1 137.4(2) . 1_465
C10 O8 Gd1 132.7(2) . 2_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O7 2.374(3) 1_645
Gd1 O2W 2.402(3) .
Gd1 O3 2.404(3) .
Gd1 O3W 2.427(3) .
Gd1 O1W 2.432(3) .
Gd1 O8 2.433(3) 2_577
Gd1 O1 2.444(3) .
Gd1 O1 2.475(3) 2_667
Gd1 O2 2.663(3) 2_667
Gd1 C7 2.957(4) 2_667
Gd1 Gd1 3.9413(4) 2_667
Co1 O6 2.087(3) 2_576
Co1 O6 2.087(3) 1_645
Co1 O4 2.115(3) 2_666
Co1 O4 2.115(3) .
Co1 O4W 2.118(3) 2_666
Co1 O4W 2.118(3) .
C1 C2 1.390(5) .
C1 C6 1.391(5) .
C2 C3 1.391(5) .
C2 C7 1.495(5) .
C3 C4 1.384(5) .
C3 C8 1.509(5) .
C4 C5 1.382(5) .
C5 C6 1.400(5) .
C5 C9 1.507(5) .
C6 C10 1.502(5) .
C7 O2 1.238(4) .
C7 O1 1.286(4) .
C7 Gd1 2.957(4) 2_667
C8 O4 1.250(5) .
C8 O3 1.262(5) .
C9 O5 1.253(5) .
C9 O6 1.257(5) .
C10 O7 1.245(4) .
C10 O8 1.268(5) .
O1 Gd1 2.475(3) 2_667
O2 Gd1 2.663(3) 2_667
O6 Co1 2.087(3) 1_465
O7 Gd1 2.374(3) 1_465
O8 Gd1 2.433(3) 2_577
