#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:26:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179579 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/44/4504487.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_4504487
loop_
_publ_author_name
'Cañadillas-Delgado, Laura'
'Fabelo, Óscar'
'Ruíz-Pérez, Catalina'
'Delgado, Fernando S.'
'Julve, Miguel'
'Hernández-Molina, María'
'Laz, M. Milagros'
'Lorenzo-Luis, Pablo'
_publ_section_title
;
 Zeolite-like Nanoporous Gadolinium Complexes Incorporating Alkaline
 Cations
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              87
_journal_paper_doi               10.1021/cg050170t
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C10 H12 Gd Na O13'
_chemical_formula_weight         520.44
_chemical_name_systematic
;
 ?
;
_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                113.897(3)
_cell_angle_beta                 105.754(3)
_cell_angle_gamma                102.104(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7673(4)
_cell_length_b                   9.8149(4)
_cell_length_c                   10.1743(4)
_cell_measurement_temperature    293(2)
_cell_volume                     717.74(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8343
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         6.40
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.726
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             502
_refine_diff_density_max         1.571
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+3.2034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                3491
_reflns_number_total             4134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050170tsi20050421_051806.cif
_cod_data_source_block           COMPOUND_1
_cod_original_cell_volume        717.74(5)
_cod_database_code               4504487
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
Gd1 Gd 0.11566(3) 0.17986(3) 0.24089(3) 0.01537(9) Uani 1 1 d
Na1 Na 0.5716(4) 0.4017(3) 0.3354(3) 0.0287(5) Uani 1 1 d
O1 O 0.0277(5) -0.1094(4) 0.0436(4) 0.0172(7) Uani 1 1 d
O2 O 0.0966(5) -0.2804(5) -0.1266(5) 0.0203(8) Uani 1 1 d
O3 O 0.6066(5) 0.1381(5) 0.2153(6) 0.0267(10) Uani 1 1 d
O4 O 0.3441(5) 0.1280(5) 0.1731(5) 0.0183(8) Uani 1 1 d
O5 O 0.7781(5) -0.0890(5) 0.5747(5) 0.0203(8) Uani 1 1 d
O6 O 0.6163(5) -0.3298(4) 0.5078(5) 0.0185(8) Uani 1 1 d
O7 O 0.2400(6) -0.4127(6) 0.4418(6) 0.0327(10) Uani 1 1 d
O8 O 0.2714(5) -0.5886(4) 0.2363(5) 0.0223(8) Uani 1 1 d
C1 C 0.2560(6) -0.1881(6) 0.1402(6) 0.0133(9) Uani 1 1 d
C2 C 0.4192(6) -0.0719(6) 0.2195(6) 0.0124(9) Uani 1 1 d
C3 C 0.5427(6) -0.0831(6) 0.3304(6) 0.0120(9) Uani 1 1 d
C4 C 0.5055(6) -0.2060(6) 0.3647(6) 0.0132(9) Uani 1 1 d
C5 C 0.3406(7) -0.3204(6) 0.2886(6) 0.0136(9) Uani 1 1 d
C6 C 0.2178(7) -0.3123(6) 0.1752(6) 0.0151(10) Uani 1 1 d
C7 C 0.1200(6) -0.1920(6) 0.0117(6) 0.0132(9) Uani 1 1 d
C8 C 0.4608(7) 0.0731(6) 0.1987(6) 0.0140(9) Uani 1 1 d
C9 C 0.6400(6) -0.2101(6) 0.4879(6) 0.0121(9) Uani 1 1 d
C10 C 0.2821(7) -0.4497(7) 0.3281(7) 0.0183(11) Uani 1 1 d
O1W O -0.1538(6) 0.0153(5) 0.1998(6) 0.0318(11) Uani 1 1 d
O2W O 0.6806(12) 0.4518(10) 0.1698(10) 0.077(3) Uani 1 1 d
O3W O 0.0298(7) 0.3212(7) 0.4543(6) 0.0423(13) Uani 1 1 d
O4W O 0.3156(9) -0.6716(7) -0.0471(8) 0.0547(16) Uani 1 1 d
O5W O 1.0272(15) 0.1940(12) 0.6467(14) 0.108(3) Uani 1 1 d
H3 H 0.6463 -0.0003 0.3823 0.050 Uiso 1 1 d
H6 H 0.1191 -0.3903 0.1119 0.050 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'
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'
Na Na 0.0362 0.0249 '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
O4 Gd1 O1W 134.23(14) . .
O4 Gd1 O8 72.70(13) . 1_565
O1W Gd1 O8 146.53(15) . 1_565
O4 Gd1 O5 82.13(13) . 2_656
O1W Gd1 O5 82.93(16) . 2_656
O8 Gd1 O5 125.94(13) 1_565 2_656
O4 Gd1 O3W 146.03(17) . .
O1W Gd1 O3W 69.86(18) . .
O8 Gd1 O3W 97.72(18) 1_565 .
O5 Gd1 O3W 77.64(17) 2_656 .
O4 Gd1 O1 69.03(13) . .
O1W Gd1 O1 66.27(14) . .
O8 Gd1 O1 127.53(14) 1_565 .
O5 Gd1 O1 82.59(13) 2_656 .
O3W Gd1 O1 133.56(17) . .
O4 Gd1 O2 128.58(13) . 2
O1W Gd1 O2 74.53(15) . 2
O8 Gd1 O2 72.22(14) 1_565 2
O5 Gd1 O2 149.28(14) 2_656 2
O3W Gd1 O2 75.17(16) . 2
O1 Gd1 O2 106.30(12) . 2
O4 Gd1 O6 72.49(14) . 2_656
O1W Gd1 O6 126.98(16) . 2_656
O8 Gd1 O6 74.44(13) 1_565 2_656
O5 Gd1 O6 52.34(12) 2_656 2_656
O3W Gd1 O6 73.54(16) . 2_656
O1 Gd1 O6 123.60(12) . 2_656
O2 Gd1 O6 129.94(12) 2 2_656
O4 Gd1 O1 84.92(13) . 2
O1W Gd1 O1 85.09(16) . 2
O8 Gd1 O1 77.30(13) 1_565 2
O5 Gd1 O1 147.54(13) 2_656 2
O3W Gd1 O1 125.62(15) . 2
O1 Gd1 O1 64.98(14) . 2
O2 Gd1 O1 51.45(12) 2 2
O6 Gd1 O1 147.93(13) 2_656 2
O4 Gd1 C9 73.77(14) . 2_656
O1W Gd1 C9 106.69(17) . 2_656
O8 Gd1 C9 99.71(14) 1_565 2_656
O5 Gd1 C9 26.39(13) 2_656 2_656
O3W Gd1 C9 76.02(16) . 2_656
O1 Gd1 C9 102.50(13) . 2_656
O2 Gd1 C9 148.59(13) 2 2_656
O6 Gd1 C9 26.10(13) 2_656 2_656
O1 Gd1 C9 158.29(13) 2 2_656
O4 Gd1 C7 108.55(14) . 2
O1W Gd1 C7 76.76(16) . 2
O8 Gd1 C7 74.95(14) 1_565 2
O5 Gd1 C7 159.06(14) 2_656 2
O3W Gd1 C7 99.74(17) . 2
O1 Gd1 C7 84.61(13) . 2
O2 Gd1 C7 25.47(13) 2 2
O6 Gd1 C7 147.36(13) 2_656 2
O1 Gd1 C7 26.12(13) 2 2
C9 Gd1 C7 172.84(13) 2_656 2
O4 Gd1 Na1 40.77(10) . .
O1W Gd1 Na1 170.49(13) . .
O8 Gd1 Na1 42.86(10) 1_565 .
O5 Gd1 Na1 88.01(10) 2_656 .
O3W Gd1 Na1 111.01(14) . .
O1 Gd1 Na1 109.79(10) . .
O2 Gd1 Na1 114.96(11) 2 .
O6 Gd1 Na1 47.02(10) 2_656 .
O1 Gd1 Na1 101.23(10) 2 .
C9 Gd1 Na1 65.09(11) 2_656 .
C7 Gd1 Na1 111.97(11) 2 .
O2W Na1 O7 118.3(3) . 2_656
O2W Na1 O6 97.2(2) . 1_565
O7 Na1 O6 85.25(17) 2_656 1_565
O2W Na1 O3 85.0(2) . .
O7 Na1 O3 78.92(18) 2_656 .
O6 Na1 O3 162.96(19) 1_565 .
O2W Na1 O4 107.0(3) . .
O7 Na1 O4 108.14(17) 2_656 .
O6 Na1 O4 141.20(18) 1_565 .
O3 Na1 O4 52.00(13) . .
O2W Na1 O8 101.5(3) . 1_565
O7 Na1 O8 138.39(19) 2_656 1_565
O6 Na1 O8 78.08(15) 1_565 1_565
O3 Na1 O8 118.17(17) . 1_565
O4 Na1 O8 67.77(14) . 1_565
O2W Na1 C8 103.0(2) . .
O7 Na1 C8 87.56(18) 2_656 .
O6 Na1 C8 159.66(19) 1_565 .
O3 Na1 C8 26.59(14) . .
O4 Na1 C8 27.32(13) . .
O8 Na1 C8 95.08(16) 1_565 .
O2W Na1 O6 169.3(3) . 2_656
O7 Na1 O6 72.32(15) 2_656 2_656
O6 Na1 O6 84.05(15) 1_565 2_656
O3 Na1 O6 96.94(15) . 2_656
O4 Na1 O6 66.90(14) . 2_656
O8 Na1 O6 68.27(14) 1_565 2_656
C8 Na1 O6 75.64(15) . 2_656
O2W Na1 C10 136.4(3) . 2_656
O7 Na1 C10 21.27(15) 2_656 2_656
O6 Na1 C10 73.92(15) 1_565 2_656
O3 Na1 C10 92.80(17) . 2_656
O4 Na1 C10 105.53(16) . 2_656
O8 Na1 C10 117.34(17) 1_565 2_656
C8 Na1 C10 92.92(16) . 2_656
O6 Na1 C10 54.13(13) 2_656 2_656
O2W Na1 Gd1 127.4(3) . .
O7 Na1 Gd1 111.35(14) 2_656 .
O6 Na1 Gd1 103.07(13) 1_565 .
O3 Na1 Gd1 88.65(11) . .
O4 Na1 Gd1 38.19(9) . .
O8 Na1 Gd1 39.49(9) 1_565 .
C8 Na1 Gd1 62.17(12) . .
O6 Na1 Gd1 42.41(9) 2_656 .
C10 Na1 Gd1 95.93(12) 2_656 .
O2W Na1 Na1 141.9(2) . 2_666
O7 Na1 Na1 74.29(15) 2_656 2_666
O6 Na1 Na1 45.91(11) 1_565 2_666
O3 Na1 Na1 132.91(16) . 2_666
O4 Na1 Na1 101.57(14) . 2_666
O8 Na1 Na1 66.69(12) 1_565 2_666
C8 Na1 Na1 113.77(15) . 2_666
O6 Na1 Na1 38.14(9) 2_656 2_666
C10 Na1 Na1 53.48(12) 2_656 2_666
Gd1 Na1 Na1 66.87(8) . 2_666
C7 O1 Gd1 129.2(3) . .
C7 O1 Gd1 92.3(3) . 2
Gd1 O1 Gd1 115.02(13) . 2
C7 O2 Gd1 94.5(3) . 2
C8 O3 Na1 88.3(3) . .
C8 O4 Gd1 143.9(3) . .
C8 O4 Na1 87.3(3) . .
Gd1 O4 Na1 101.04(15) . .
C9 O5 Gd1 95.4(3) . 2_656
C9 O6 Na1 130.0(3) . 1_545
C9 O6 Gd1 91.0(3) . 2_656
Na1 O6 Gd1 116.59(16) 1_545 2_656
C9 O6 Na1 126.4(3) . 2_656
Na1 O6 Na1 95.95(15) 1_545 2_656
Gd1 O6 Na1 90.58(13) 2_656 2_656
C10 O7 Na1 115.3(4) . 2_656
C10 O8 Gd1 120.7(4) . 1_545
C10 O8 Na1 106.0(3) . 1_545
Gd1 O8 Na1 97.65(14) 1_545 1_545
C2 C1 C6 119.6(4) . .
C2 C1 C7 122.7(4) . .
C6 C1 C7 117.6(4) . .
C1 C2 C3 119.2(4) . .
C1 C2 C8 121.4(4) . .
C3 C2 C8 119.2(4) . .
C4 C3 C2 121.3(5) . .
C3 C4 C5 119.7(4) . .
C3 C4 C9 119.4(5) . .
C5 C4 C9 120.8(4) . .
C6 C5 C4 119.3(4) . .
C6 C5 C10 116.5(5) . .
C4 C5 C10 124.0(4) . .
C5 C6 C1 120.8(5) . .
O2 C7 O1 121.1(5) . .
O2 C7 C1 118.5(4) . .
O1 C7 C1 120.3(5) . .
O2 C7 Gd1 60.1(3) . 2
O1 C7 Gd1 61.6(3) . 2
C1 C7 Gd1 174.1(4) . 2
O3 C8 O4 122.8(5) . .
O3 C8 C2 119.7(4) . .
O4 C8 C2 117.3(4) . .
O3 C8 Na1 65.1(3) . .
O4 C8 Na1 65.4(3) . .
C2 C8 Na1 147.6(4) . .
O6 C9 O5 120.6(4) . .
O6 C9 C4 120.5(5) . .
O5 C9 C4 118.9(4) . .
O6 C9 Gd1 62.9(3) . 2_656
O5 C9 Gd1 58.2(3) . 2_656
C4 C9 Gd1 170.7(3) . 2_656
O7 C10 O8 125.9(5) . .
O7 C10 C5 117.5(5) . .
O8 C10 C5 116.4(5) . .
O7 C10 Na1 43.4(3) . 2_656
O8 C10 Na1 106.3(3) . 2_656
C5 C10 Na1 122.6(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O4 2.375(4) .
Gd1 O1W 2.383(4) .
Gd1 O8 2.419(4) 1_565
Gd1 O5 2.437(4) 2_656
Gd1 O3W 2.468(5) .
Gd1 O1 2.512(4) .
Gd1 O2 2.513(4) 2
Gd1 O6 2.542(4) 2_656
Gd1 O1 2.544(4) 2
Gd1 C9 2.855(5) 2_656
Gd1 C7 2.891(5) 2
Gd1 Na1 3.770(3) .
Na1 O2W 2.310(7) .
Na1 O7 2.361(6) 2_656
Na1 O6 2.371(4) 1_565
Na1 O3 2.501(5) .
Na1 O4 2.508(5) .
Na1 O8 2.587(5) 1_565
Na1 C8 2.756(5) .
Na1 O6 2.758(5) 2_656
Na1 C10 3.106(6) 2_656
Na1 Na1 3.819(5) 2_666
O1 C7 1.274(6) .
O1 Gd1 2.544(4) 2
O2 C7 1.247(6) .
O2 Gd1 2.513(4) 2
O3 C8 1.234(6) .
O4 C8 1.266(6) .
O5 C9 1.275(6) .
O5 Gd1 2.437(4) 2_656
O6 C9 1.256(6) .
O6 Na1 2.371(4) 1_545
O6 Gd1 2.542(4) 2_656
O6 Na1 2.758(5) 2_656
O7 C10 1.246(8) .
O7 Na1 2.361(6) 2_656
O8 C10 1.268(7) .
O8 Gd1 2.419(4) 1_545
O8 Na1 2.587(5) 1_545
C1 C2 1.394(7) .
C1 C6 1.404(7) .
C1 C7 1.491(7) .
C2 C3 1.395(7) .
C2 C8 1.506(7) .
C3 C4 1.386(7) .
C4 C5 1.399(7) .
C4 C9 1.490(7) .
C5 C6 1.390(7) .
C5 C10 1.513(7) .
C7 Gd1 2.891(5) 2
C9 Gd1 2.855(5) 2_656
C10 Na1 3.106(6) 2_656
