#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/24/4122476.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_4122476
loop_
_publ_author_name
'Tang, Qun'
'Liu, Yiwei'
'Liu, Shuxia'
'He, Danfeng'
'Miao, Jun'
'Wang, Xingquan'
'Yang, Guocheng'
'Shi, Zhan'
'Zheng, Zhiping'
_publ_section_title
;
 High Proton Conduction at above 100 °C Mediated by Hydrogen Bonding in a
 Lanthanide Metal-Organic Framework.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12444
_journal_page_last               12449
_journal_paper_doi               10.1021/ja5069855
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C5 H4 Eu2 O13, 1.5(O2), H2 O'
_chemical_formula_sum            'C5 H6 Eu2 O17'
_chemical_formula_weight         642.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                105.432(2)
_cell_angle_beta                 90.451(2)
_cell_angle_gamma                105.1180(10)
_cell_formula_units_Z            2
_cell_length_a                   6.2924(7)
_cell_length_b                   8.6702(10)
_cell_length_c                   12.9527(15)
_cell_measurement_reflns_used    1486
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.53
_cell_volume                     655.33(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4281
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    9.587
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.254
_exptl_crystal_density_meas      3.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0372
_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)+(0.0320P)²+10.1233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                2532
_reflns_number_total             3206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5069855_si_002.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122476.cif.
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_formula_sum        'C5 H6 Eu2 O17 '
_cod_database_code               4122476
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
C2 C -0.0544(12) 0.5519(10) 1.0458(6) 0.0069(14) Uani 1 1 d .
C3 C 0.4052(16) 0.4205(13) 0.4795(8) 0.026(2) Uani 1 1 d .
C4 C 0.2657(13) 1.1045(10) 0.7805(6) 0.0093(15) Uani 1 1 d .
Eu1 Eu 0.44137(7) 0.47133(5) 0.74264(3) 0.01084(11) Uani 1 1 d .
Eu2 Eu 0.19080(6) 0.83336(5) 0.92483(3) 0.00958(11) Uani 1 1 d .
O1 O 0.5125(9) 0.7692(7) 0.8395(5) 0.0097(11) Uani 1 1 d .
O2 O 0.7975(9) 0.6690(7) 0.8387(5) 0.0094(11) Uani 1 1 d .
O4 O 0.1603(9) 1.0681(7) 1.0755(5) 0.0116(12) Uani 1 1 d .
O7 O 0.6394(13) 0.6286(10) 0.6194(5) 0.036(2) Uani 1 1 d .
O8 O 0.3140(11) 0.3508(9) 0.5464(5) 0.0245(16) Uani 1 1 d .
O9 O 0.1651(10) 0.9604(7) 0.7770(5) 0.0149(13) Uani 1 1 d .
O10 O 0.2337(10) 0.1835(7) 0.7168(5) 0.0138(12) Uani 1 1 d .
O11 O 0.5575(10) 0.3411(7) 0.8736(5) 0.0150(13) Uani 1 1 d .
O13 O 0.5058(9) 0.8840(7) 1.0665(5) 0.0115(12) Uani 1 1 d .
C1 C 0.7169(12) 0.7927(9) 0.8687(6) 0.0068(14) Uani 1 1 d .
C5 C 0.4565(12) 0.1967(10) 0.8711(6) 0.0076(14) Uani 1 1 d U
O6 O -0.0198(10) 0.7021(7) 1.0554(5) 0.0131(12) Uani 1 1 d .
O2W O 0.038(3) 0.958(2) 0.5135(15) 0.118(6) Uani 1 1 d .
O3 O 0.1407(5) 0.6016(4) 0.7052(3) 0.0187(13) Uani 1 1 d .
H3A H 0.1650 0.7111 0.6749 0.022 Uiso 1 1 d R
H3B H 0.1332 0.6461 0.7908 0.022 Uiso 1 1 d R
O12 O 0.7322(5) 0.3286(4) 0.6617(3) 0.0250(16) Uani 1 1 d R
H12B H 0.6098 0.2794 0.6599 0.030 Uiso 1 1 d R
H12A H 0.7692 0.3248 0.6023 0.030 Uiso 1 1 d R
O1W O 0.7224(5) 0.0219(4) 0.6926(3) 0.056(3) Uani 1 1 d R
O3W O 0.6772(5) 0.2106(4) 0.4366(3) 0.109(5) Uani 1 1 d R
O4W O 0.8626(5) 0.2378(4) 0.4572(3) 0.139(7) Uani 1 1 d R
O5 O -0.1733(5) 0.4715(4) 1.1032(3) 0.0087(11) Uani 1 1 d R
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'
N N 0.0061 0.0033 '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'
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
O6 C2 O5 125.9(7) . .
O6 C2 C2 118.1(8) . 2_567
O5 C2 C2 116.0(8) . 2_567
O7 C3 O8 126.1(9) 2_666 .
O7 C3 C3 115.7(10) 2_666 2_666
O8 C3 C3 118.2(10) . 2_666
O9 C4 O10 126.4(8) . 1_565
O9 C4 C5 117.3(7) . 1_565
O10 C4 C5 116.3(7) 1_565 1_565
O9 C4 Eu1 166.0(6) . 1_565
O10 C4 Eu1 39.8(4) 1_565 1_565
C5 C4 Eu1 76.6(4) 1_565 1_565
O10 Eu1 O1 150.09(19) . .
O10 Eu1 O11 66.1(2) . .
O1 Eu1 O11 105.40(19) . .
O10 Eu1 O7 133.4(2) . .
O1 Eu1 O7 73.9(2) . .
O11 Eu1 O7 134.4(3) . .
O10 Eu1 O8 72.6(2) . .
O1 Eu1 O8 124.0(2) . .
O11 Eu1 O8 130.3(2) . .
O7 Eu1 O8 64.0(2) . .
O10 Eu1 O2 138.60(19) . .
O1 Eu1 O2 51.99(17) . .
O11 Eu1 O2 74.04(19) . .
O7 Eu1 O2 70.7(2) . .
O8 Eu1 O2 131.94(19) . .
O10 Eu1 O3 101.79(16) . .
O1 Eu1 O3 65.79(15) . .
O11 Eu1 O3 140.81(16) . .
O7 Eu1 O3 81.9(2) . .
O8 Eu1 O3 72.95(19) . .
O2 Eu1 O3 116.40(14) . .
O10 Eu1 O12 80.65(16) . .
O1 Eu1 O12 125.52(15) . .
O11 Eu1 O12 71.91(16) . .
O7 Eu1 O12 72.6(2) . .
O8 Eu1 O12 75.24(19) . .
O2 Eu1 O12 76.75(14) . .
O3 Eu1 O12 145.60(14) . .
O10 Eu1 O5 83.27(16) . 2_567
O1 Eu1 O5 66.83(15) . 2_567
O11 Eu1 O5 77.78(16) . 2_567
O7 Eu1 O5 135.4(2) . 2_567
O8 Eu1 O5 124.00(17) . 2_567
O2 Eu1 O5 99.27(14) . 2_567
O3 Eu1 O5 63.51(12) . 2_567
O12 Eu1 O5 149.4 . 2_567
O10 Eu1 C1 153.8(2) . .
O1 Eu1 C1 26.08(19) . .
O11 Eu1 C1 89.4(2) . .
O7 Eu1 C1 70.5(2) . .
O8 Eu1 C1 133.4(2) . .
O2 Eu1 C1 25.91(19) . .
O3 Eu1 C1 91.25(17) . .
O12 Eu1 C1 101.29(17) . .
O5 Eu1 C1 82.42(16) 2_567 .
O10 Eu1 C4 19.2(2) . 1_545
O1 Eu1 C4 140.9(2) . 1_545
O11 Eu1 C4 47.0(2) . 1_545
O7 Eu1 C4 144.4(2) . 1_545
O8 Eu1 C4 90.3(2) . 1_545
O2 Eu1 C4 120.34(19) . 1_545
O3 Eu1 C4 115.28(16) . 1_545
O12 Eu1 C4 77.34(16) . 1_545
O5 Eu1 C4 78.91(16) 2_567 1_545
C1 Eu1 C4 135.2(2) . 1_545
O10 Eu1 C5 46.9(2) . .
O1 Eu1 C5 121.02(19) . .
O11 Eu1 C5 19.3(2) . .
O7 Eu1 C5 144.7(3) . .
O8 Eu1 C5 114.7(2) . .
O2 Eu1 C5 93.13(19) . .
O3 Eu1 C5 132.89(15) . .
O12 Eu1 C5 73.21(15) . .
O5 Eu1 C5 76.75(15) 2_567 .
C1 Eu1 C5 108.2(2) . .
C4 Eu1 C5 27.7(2) 1_545 .
O1 Eu2 O4 130.83(18) . .
O1 Eu2 O9 83.9(2) . .
O4 Eu2 O9 98.1(2) . .
O1 Eu2 O6 126.88(19) . .
O4 Eu2 O6 75.04(19) . .
O9 Eu2 O6 145.0(2) . .
O1 Eu2 O5 69.16(15) . 2_567
O4 Eu2 O5 136.78(16) . 2_567
O9 Eu2 O5 124.03(16) . 2_567
O6 Eu2 O5 65.03(15) . 2_567
O1 Eu2 O13 69.46(19) . .
O4 Eu2 O13 73.29(18) . .
O9 Eu2 O13 131.38(19) . .
O6 Eu2 O13 80.34(19) . .
O5 Eu2 O13 84.06(14) 2_567 .
O1 Eu2 O4 151.28(19) . 2_577
O4 Eu2 O4 62.1(2) . 2_577
O9 Eu2 O4 68.0(2) . 2_577
O6 Eu2 O4 78.89(19) . 2_577
O5 Eu2 O4 121.76(15) 2_567 2_577
O13 Eu2 O4 134.24(18) . 2_577
O1 Eu2 O2 120.38(18) . 1_455
O4 Eu2 O2 108.10(18) . 1_455
O9 Eu2 O2 79.36(19) . 1_455
O6 Eu2 O2 70.79(19) . 1_455
O5 Eu2 O2 74.39(14) 2_567 1_455
O13 Eu2 O2 149.22(18) . 1_455
O4 Eu2 O2 50.52(17) 2_577 1_455
O1 Eu2 O13 70.95(18) . 2_677
O4 Eu2 O13 66.78(18) . 2_677
O9 Eu2 O13 63.10(19) . 2_677
O6 Eu2 O13 136.6(2) . 2_677
O5 Eu2 O13 137.94(14) 2_567 2_677
O13 Eu2 O13 69.88(19) . 2_677
O4 Eu2 O13 99.76(18) 2_577 2_677
O2 Eu2 O13 140.00(17) 1_455 2_677
O1 Eu2 C1 139.6(2) . 1_455
O4 Eu2 C1 85.1(2) . 1_455
O9 Eu2 C1 71.6(2) . 1_455
O6 Eu2 C1 73.6(2) . 1_455
O5 Eu2 C1 98.34(16) 2_567 1_455
O13 Eu2 C1 149.7(2) . 1_455
O4 Eu2 C1 25.22(19) 2_577 1_455
O2 Eu2 C1 25.31(18) 1_455 1_455
O13 Eu2 C1 120.91(19) 2_677 1_455
O1 Eu2 O3 59.55(14) . .
O4 Eu2 O3 160.87(15) . .
O9 Eu2 O3 65.14(15) . .
O6 Eu2 O3 112.89(16) . .
O5 Eu2 O3 58.89(12) 2_567 .
O13 Eu2 O3 124.31(14) . .
O4 Eu2 O3 101.32(14) 2_577 .
O2 Eu2 O3 61.46(13) 1_455 .
O13 Eu2 O3 109.85(14) 2_677 .
C1 Eu2 O3 80.88(16) 1_455 .
O1 Eu2 Eu1 34.12(13) . .
O4 Eu2 Eu1 159.43(13) . .
O9 Eu2 Eu1 93.79(15) . .
O6 Eu2 Eu1 104.13(13) . .
O5 Eu2 Eu1 39.32(7) 2_567 .
O13 Eu2 Eu1 86.25(13) . .
O4 Eu2 Eu1 138.36(13) 2_577 .
O2 Eu2 Eu1 90.52(12) 1_455 .
O13 Eu2 Eu1 104.57(12) 2_677 .
C1 Eu2 Eu1 114.66(15) 1_455 .
O3 Eu2 Eu1 38.50(6) . .
C1 O1 Eu2 136.6(5) . .
C1 O1 Eu1 96.2(4) . .
Eu2 O1 Eu1 112.3(2) . .
C1 O2 Eu1 94.5(4) . .
C1 O2 Eu2 94.6(5) . 1_655
Eu1 O2 Eu2 170.8(2) . 1_655
C1 O4 Eu2 138.2(5) 2_677 .
C1 O4 Eu2 95.4(4) 2_677 2_577
Eu2 O4 Eu2 117.9(2) . 2_577
C3 O7 Eu1 122.0(6) 2_666 .
C3 O8 Eu1 120.1(6) . .
C4 O9 Eu2 123.7(5) . .
C4 O10 Eu1 121.0(5) 1_545 .
C5 O11 Eu1 119.5(5) . .
C5 O13 Eu2 133.4(5) 2_667 .
C5 O13 Eu2 116.5(5) 2_667 2_677
Eu2 O13 Eu2 110.12(19) . 2_677
O4 C1 O2 119.4(7) 2_677 .
O4 C1 O1 123.3(7) 2_677 .
O2 C1 O1 117.3(7) . .
O4 C1 Eu1 178.9(6) 2_677 .
O2 C1 Eu1 59.6(4) . .
O1 C1 Eu1 57.7(4) . .
O4 C1 Eu2 59.4(4) 2_677 1_655
O2 C1 Eu2 60.1(4) . 1_655
O1 C1 Eu2 176.8(6) . 1_655
Eu1 C1 Eu2 119.7(3) . 1_655
O11 C5 O13 126.5(8) . 2_667
O11 C5 C4 116.9(7) . 1_545
O13 C5 C4 116.6(7) 2_667 1_545
O11 C5 Eu1 41.2(4) . .
O13 C5 Eu1 167.7(6) 2_667 .
C4 C5 Eu1 75.7(4) 1_545 .
C2 O6 Eu2 121.3(5) . .
Eu1 O3 Eu2 94.86(10) . .
C2 O5 Eu2 119.2(4) . 2_567
C2 O5 Eu1 137.6(4) . 2_567
Eu2 O5 Eu1 103.28(11) 2_567 2_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 O6 1.234(10) .
C2 O5 1.270(8) .
C2 C2 1.565(15) 2_567
C3 O7 1.241(11) 2_666
C3 O8 1.246(11) .
C3 C3 1.533(19) 2_666
C4 O9 1.233(9) .
C4 O10 1.249(10) 1_565
C4 C5 1.561(11) 1_565
C4 Eu1 3.253(8) 1_565
Eu1 O10 2.428(6) .
Eu1 O1 2.471(5) .
Eu1 O11 2.474(6) .
Eu1 O7 2.503(7) .
Eu1 O8 2.512(6) .
Eu1 O2 2.515(6) .
Eu1 O3 2.546(3) .
Eu1 O12 2.550(3) .
Eu1 O5 2.653(3) 2_567
Eu1 C1 2.907(8) .
Eu1 C4 3.253(8) 1_545
Eu1 C5 3.267(8) .
Eu2 O1 2.434(5) .
Eu2 O4 2.467(6) .
Eu2 O9 2.473(6) .
Eu2 O6 2.487(6) .
Eu2 O5 2.543(3) 2_567
Eu2 O13 2.559(6) .
Eu2 O4 2.568(5) 2_577
Eu2 O2 2.583(6) 1_455
Eu2 O13 2.660(6) 2_677
Eu2 C1 2.971(8) 1_455
Eu2 O3 2.973(3) .
O1 C1 1.286(9) .
O2 C1 1.274(9) .
O2 Eu2 2.583(6) 1_655
O4 C1 1.271(9) 2_677
O4 Eu2 2.568(5) 2_577
O7 C3 1.241(11) 2_666
O10 C4 1.249(10) 1_545
O11 C5 1.239(10) .
O13 C5 1.258(9) 2_667
O13 Eu2 2.660(6) 2_677
C1 O4 1.271(9) 2_677
C1 Eu2 2.971(7) 1_655
C5 O13 1.258(9) 2_667
C5 C4 1.561(11) 1_545
O2W O2W 1.09(3) 2_576
O3W O4W 1.1425 .
O5 Eu2 2.543(3) 2_567
O5 Eu1 2.653(3) 2_567
