#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:26:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179110 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/72/4307298.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_4307298
loop_
_publ_author_name
'Wen-Hua Zhu'
'Zhe-Ming Wang'
'Song Gao'
_publ_section_title
;
Two 3D Porous Lanthanide-Fumarate-Oxalate Frameworks Exhibiting
Framework Dynamics and Luminescent Change upon Reversible De- and
Rehydration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1337
_journal_page_last               1342
_journal_paper_doi               10.1021/ic061833e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C10 H20 Eu2 O20'
_chemical_formula_weight         764.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.6976(2)
_cell_length_b                   15.4428(4)
_cell_length_c                   27.4205(6)
_cell_measurement_reflns_used    7925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     4106.44(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15956
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.152
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.777
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constraint
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1180
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0275
_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)+(0.0399P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                882
_reflns_number_total             1180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061833esi20060926_054621_1.cif
_cod_data_source_block           1Eu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4307298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.6250 0.1250 0.509490(9) 0.02557(16) Uani 1 2 d S . .
O1 O 0.3709(3) 0.0214(2) 0.51645(10) 0.0334(7) Uani 1 1 d . . .
O2 O 0.3868(3) 0.1570(2) 0.53787(12) 0.0361(8) Uani 1 1 d . . .
O3 O 0.6146(3) 0.0388(2) 0.58460(9) 0.0286(7) Uani 1 1 d . . .
O4 O 0.4749(4) 0.1268(2) 0.43634(11) 0.0348(7) Uani 1 1 d D . .
O5 O 0.5546(6) 0.2023(4) 0.3483(2) 0.108(2) Uani 1 1 d . . .
C1 C 0.3156(5) 0.0908(3) 0.52923(16) 0.0265(9) Uani 1 1 d . . .
C2 C 0.1629(5) 0.0912(3) 0.5317(2) 0.0422(12) Uani 1 1 d . . .
H2 H 0.1187 0.0378 0.5333 0.051 Uiso 1 1 calc R . .
C3 C 0.6250 0.0754(4) 0.6250 0.0231(12) Uani 1 2 d S . .
H41 H 0.502(6) 0.157(3) 0.4086(13) 0.072(15) Uiso 1 1 d D . .
H42 H 0.449(6) 0.0707(17) 0.4260(17) 0.072(15) Uiso 1 1 d 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'
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
_geom_angle_publ_flag
O1 Eu1 O1 145.08(14) 17_656 18_666 ?
O1 Eu1 O3 74.66(9) 17_656 . ?
O1 Eu1 O3 140.20(10) 18_666 . ?
O1 Eu1 O3 140.20(10) 17_656 14_545 ?
O1 Eu1 O3 74.66(9) 18_666 14_545 ?
O3 Eu1 O3 65.88(14) . 14_545 ?
O1 Eu1 O4 74.73(11) 17_656 14_545 ?
O1 Eu1 O4 77.16(11) 18_666 14_545 ?
O3 Eu1 O4 134.22(11) . 14_545 ?
O3 Eu1 O4 131.39(11) 14_545 14_545 ?
O1 Eu1 O4 77.16(11) 17_656 . ?
O1 Eu1 O4 74.73(11) 18_666 . ?
O3 Eu1 O4 131.39(11) . . ?
O3 Eu1 O4 134.22(11) 14_545 . ?
O4 Eu1 O4 71.93(16) 14_545 . ?
O1 Eu1 O2 83.62(11) 17_656 14_545 ?
O1 Eu1 O2 107.39(11) 18_666 14_545 ?
O3 Eu1 O2 70.61(10) . 14_545 ?
O3 Eu1 O2 78.86(10) 14_545 14_545 ?
O4 Eu1 O2 72.88(11) 14_545 14_545 ?
O4 Eu1 O2 143.21(11) . 14_545 ?
O1 Eu1 O2 107.39(11) 17_656 . ?
O1 Eu1 O2 83.62(11) 18_666 . ?
O3 Eu1 O2 78.86(10) . . ?
O3 Eu1 O2 70.61(10) 14_545 . ?
O4 Eu1 O2 143.21(11) 14_545 . ?
O4 Eu1 O2 72.88(11) . . ?
O2 Eu1 O2 143.53(15) 14_545 . ?
O1 Eu1 O1 121.57(12) 17_656 14_545 ?
O1 Eu1 O1 61.02(12) 18_666 14_545 ?
O3 Eu1 O1 105.94(9) . 14_545 ?
O3 Eu1 O1 67.45(9) 14_545 14_545 ?
O4 Eu1 O1 64.35(10) 14_545 14_545 ?
O4 Eu1 O1 122.54(10) . 14_545 ?
O2 Eu1 O1 46.37(9) 14_545 14_545 ?
O2 Eu1 O1 130.49(10) . 14_545 ?
O1 Eu1 O1 61.02(12) 17_656 . ?
O1 Eu1 O1 121.57(12) 18_666 . ?
O3 Eu1 O1 67.45(9) . . ?
O3 Eu1 O1 105.94(9) 14_545 . ?
O4 Eu1 O1 122.54(10) 14_545 . ?
O4 Eu1 O1 64.35(10) . . ?
O2 Eu1 O1 130.49(10) 14_545 . ?
O2 Eu1 O1 46.37(9) . . ?
O1 Eu1 O1 172.56(11) 14_545 . ?
O1 Eu1 C1 101.47(12) 17_656 14_545 ?
O1 Eu1 C1 84.62(13) 18_666 14_545 ?
O3 Eu1 C1 89.17(11) . 14_545 ?
O3 Eu1 C1 73.78(11) 14_545 14_545 ?
O4 Eu1 C1 64.80(11) 14_545 14_545 ?
O4 Eu1 C1 135.17(12) . 14_545 ?
O2 Eu1 C1 22.84(11) 14_545 14_545 ?
O2 Eu1 C1 144.30(11) . 14_545 ?
O1 Eu1 C1 23.70(10) 14_545 14_545 ?
O1 Eu1 C1 153.25(10) . 14_545 ?
O1 Eu1 C1 84.62(13) 17_656 . ?
O1 Eu1 C1 101.47(12) 18_666 . ?
O3 Eu1 C1 73.78(11) . . ?
O3 Eu1 C1 89.17(11) 14_545 . ?
O4 Eu1 C1 135.17(12) 14_545 . ?
O4 Eu1 C1 64.80(11) . . ?
O2 Eu1 C1 144.30(11) 14_545 . ?
O2 Eu1 C1 22.84(11) . . ?
O1 Eu1 C1 153.25(10) 14_545 . ?
O1 Eu1 C1 23.70(10) . . ?
C1 Eu1 C1 159.84(16) 14_545 . ?
C1 O1 Eu1 155.5(3) . 17_656 ?
C1 O1 Eu1 84.9(3) . . ?
Eu1 O1 Eu1 118.98(12) 17_656 . ?
C1 O2 Eu1 106.9(3) . . ?
C3 O3 Eu1 119.8(3) . . ?
Eu1 O4 H41 120(3) . . ?
Eu1 O4 H42 113(3) . . ?
H41 O4 H42 107(3) . . ?
O1 C1 O2 121.0(4) . . ?
O1 C1 C2 116.4(5) . . ?
O2 C1 C2 122.5(5) . . ?
O1 C1 Eu1 71.4(3) . . ?
O2 C1 Eu1 50.3(2) . . ?
C2 C1 Eu1 167.4(4) . . ?
C2 C2 C1 125.3(7) 14_445 . ?
C2 C2 H2 117.3 14_445 . ?
C1 C2 H2 117.3 . . ?
O3 C3 O3 126.2(6) . 11 ?
O3 C3 C3 116.9(3) . 14_545 ?
O3 C3 C3 116.9(3) 11 14_545 ?
O3 C3 Eu1 40.8(2) . . ?
O3 C3 Eu1 165.8(4) 11 . ?
C3 C3 Eu1 76.40(10) 14_545 . ?
O3 C3 Eu1 165.8(4) . 11 ?
O3 C3 Eu1 40.8(2) 11 11 ?
C3 C3 Eu1 76.40(10) 14_545 11 ?
Eu1 C3 Eu1 152.8(2) . 11 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.371(3) 17_656 ?
Eu1 O1 2.371(3) 18_666 ?
Eu1 O3 2.454(3) . ?
Eu1 O3 2.454(3) 14_545 ?
Eu1 O4 2.478(3) 14_545 ?
Eu1 O4 2.478(3) . ?
Eu1 O2 2.487(3) 14_545 ?
Eu1 O2 2.487(3) . ?
Eu1 O1 2.944(3) 14_545 ?
Eu1 O1 2.944(3) . ?
Eu1 C1 3.094(5) 14_545 ?
Eu1 C1 3.094(5) . ?
O1 C1 1.248(5) . ?
O1 Eu1 2.371(3) 17_656 ?
O2 C1 1.255(6) . ?
O3 C3 1.247(4) . ?
O4 H41 0.932(19) . ?
O4 H42 0.947(19) . ?
C1 C2 1.483(7) . ?
C2 C2 1.276(10) 14_445 ?
C2 H2 0.9300 . ?
C3 O3 1.247(4) 11 ?
C3 C3 1.532(12) 14_545 ?
C3 Eu1 3.2587(14) 11 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H41 O5 0.932(19) 1.87(2) 2.790(6) 171(5) .
O4 H42 O3 0.947(19) 1.82(2) 2.762(5) 171(5) 17_656
