#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:09:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180378 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/47/7204710.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_7204710
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Moylan, Michael'
'Orchard, Simon D.'
'Robson, Richard'
_publ_section_title
;
 Channel-containing lanthanide mucate structuresElectronic
 Supplementary Information (ESI) available: Figures 1S?5S. See
 http://www.rsc.org/suppdata/ce/b3/b306838b/
;
_journal_issue                   55
_journal_name_full               CrystEngComm
_journal_page_first              313
_journal_paper_doi               10.1039/b306838b
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C18 H52 Eu2 O38'
_chemical_formula_weight         1180.52
_chemical_name_common
tetraaquotris(galactarato)dieuropium(iii)decahydrate
_chemical_name_systematic
;
tetraaquotris(galactarato)dieuropium(III)decahydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            4
_cell_length_a                   10.761(4)
_cell_length_b                   19.427(7)
_cell_length_c                   19.681(7)
_cell_measurement_reflns_used    2130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.34
_cell_volume                     4114(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24104
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G, M,. SADABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0710
_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)+(0.0476P)²+21.6782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                3246
_reflns_number_total             4701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306838b.txt
_cod_data_source_block           eub92a1a
_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      Pbca
_cod_database_code               7204710
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
O12 O -0.0389(7) 0.7405(4) 0.5710(4) 0.0377(18) Uani 1 1 d . . .
O13 O 0.5734(8) 1.0593(5) 0.9293(4) 0.067(3) Uani 1 1 d . . .
O14 O 0.0999(8) 0.8380(4) 0.9395(4) 0.051(2) Uani 1 1 d . . .
O15 O -0.1912(9) 0.6925(5) 0.9748(4) 0.072(3) Uani 1 1 d . . .
O16 O 0.1761(8) 0.8190(4) 0.5707(4) 0.051(2) Uani 1 1 d . . .
O4B O 0.2589(5) 0.8838(3) 0.6892(3) 0.0247(14) Uani 1 1 d . . .
O9B O -0.2479(6) 0.6873(3) 0.8181(4) 0.0292(15) Uani 1 1 d . . .
O6 O 0.1354(5) 0.7837(3) 0.8141(3) 0.0237(14) Uani 1 1 d . . .
O9A O -0.1988(5) 0.6008(3) 0.7515(4) 0.0286(15) Uani 1 1 d . . .
O7 O -0.1239(6) 0.7787(3) 0.6973(3) 0.0209(14) Uani 1 1 d . . .
C6 C 0.0715(8) 0.7991(4) 0.7525(4) 0.0188(18) Uani 1 1 d . . .
H6 H 0.1183 0.7792 0.7145 0.019 Uiso 1 1 calc R . .
C7 C -0.0538(7) 0.7640(4) 0.7563(4) 0.0144(17) Uani 1 1 d . . .
H7 H -0.0984 0.7839 0.7950 0.014 Uiso 1 1 calc R . .
O4A O 0.2156(5) 0.9578(3) 0.7694(4) 0.0273(15) Uani 1 1 d . . .
C5 C 0.0598(8) 0.8759(4) 0.7410(4) 0.0163(18) Uani 1 1 d . . .
H5 H 0.0119 0.8837 0.6994 0.016 Uiso 1 1 calc R . .
O11 O -0.0196(6) 1.0254(3) 0.7002(3) 0.0313(16) Uani 1 1 d . . .
O5 O 0.0005(5) 0.9108(3) 0.7958(3) 0.0174(13) Uani 1 1 d . . .
C8 C -0.0449(7) 0.6872(4) 0.7685(5) 0.0164(19) Uani 1 1 d . . .
H8 H 0.0065 0.6790 0.8088 0.016 Uiso 1 1 calc R . .
C4 C 0.1885(8) 0.9082(4) 0.7326(5) 0.018(2) Uani 1 1 d . . .
C9 C -0.1741(8) 0.6570(4) 0.7806(5) 0.0168(19) Uani 1 1 d . . .
O2 O 0.0391(5) 1.1012(3) 0.9217(3) 0.0215(14) Uani 1 1 d . . .
O1A O 0.2573(6) 1.0545(4) 0.8814(3) 0.0296(16) Uani 1 1 d . . .
C3 C 0.0633(8) 0.9990(4) 0.9847(4) 0.0159(17) Uani 1 1 d . . .
H3 H 0.1194 0.9735 1.0148 0.016 Uiso 1 1 calc R . .
O1B O 0.3368(6) 1.0637(4) 0.9849(4) 0.0416(19) Uani 1 1 d . . .
C2 C 0.1168(8) 1.0705(5) 0.9713(5) 0.021(2) Uani 1 1 d . . .
H2 H 0.1166 1.0979 1.0131 0.021 Uiso 1 1 calc R . .
C1 C 0.2494(9) 1.0632(5) 0.9440(5) 0.029(2) Uani 1 1 d . . .
Eu1 Eu 0.06754(4) 1.03365(2) 0.81643(2) 0.01433(13) Uani 1 1 d . . .
O10 O -0.1520(5) 1.0295(3) 0.8400(3) 0.0214(13) Uani 1 1 d . . .
O8 O 0.0087(5) 0.6522(3) 0.7121(3) 0.0209(14) Uani 1 1 d . . .
O3 O 0.0587(6) 0.9663(3) 0.9203(3) 0.0250(13) 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'
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
C9 O9A Eu1 127.9(5) . 3_546 ?
O6 C6 C7 107.0(7) . . ?
O6 C6 C5 112.0(7) . . ?
C7 C6 C5 112.2(7) . . ?
O7 C7 C6 110.1(7) . . ?
O7 C7 C8 111.3(7) . . ?
C6 C7 C8 113.3(6) . . ?
C4 O4A Eu1 123.8(6) . . ?
O5 C5 C6 113.2(7) . . ?
O5 C5 C4 107.0(6) . . ?
C6 C5 C4 110.2(7) . . ?
C5 O5 Eu1 116.3(4) . . ?
O8 C8 C7 112.0(7) . . ?
O8 C8 C9 107.8(7) . . ?
C7 C8 C9 110.2(7) . . ?
O4B C4 O4A 123.8(8) . . ?
O4B C4 C5 118.2(7) . . ?
O4A C4 C5 118.0(8) . . ?
O4B C4 Eu1 153.2(6) . . ?
O4A C4 Eu1 37.5(4) . . ?
C5 C4 Eu1 83.7(5) . . ?
O9B C9 O9A 123.3(8) . . ?
O9B C9 C8 119.7(7) . . ?
O9A C9 C8 117.0(7) . . ?
C2 O2 Eu1 106.4(5) . . ?
C1 O1A Eu1 118.9(6) . . ?
O3 C3 C3 109.9(9) . 5_577 ?
O3 C3 C2 105.4(6) . . ?
C3 C3 C2 113.1(9) 5_577 . ?
O2 C2 C3 106.2(7) . . ?
O2 C2 C1 110.3(7) . . ?
C3 C2 C1 109.1(7) . . ?
O2 C2 Eu1 48.3(4) . . ?
C3 C2 Eu1 84.1(5) . . ?
C1 C2 Eu1 78.3(5) . . ?
O1B C1 O1A 126.4(9) . . ?
O1B C1 C2 118.5(9) . . ?
O1A C1 C2 115.0(8) . . ?
O1B C1 Eu1 165.0(8) . . ?
O1A C1 Eu1 41.4(4) . . ?
C2 C1 Eu1 74.1(5) . . ?
O9A Eu1 O4A 73.5(2) 3_556 . ?
O9A Eu1 O10 136.1(2) 3_556 . ?
O4A Eu1 O10 135.8(2) . . ?
O9A Eu1 O3 143.5(2) 3_556 . ?
O4A Eu1 O3 91.2(2) . . ?
O10 Eu1 O3 77.4(2) . . ?
O9A Eu1 O1A 72.7(2) 3_556 . ?
O4A Eu1 O1A 75.2(2) . . ?
O10 Eu1 O1A 136.4(2) . . ?
O3 Eu1 O1A 71.4(2) . . ?
O9A Eu1 O2 104.9(2) 3_556 . ?
O4A Eu1 O2 138.1(2) . . ?
O10 Eu1 O2 74.60(19) . . ?
O3 Eu1 O2 64.9(2) . . ?
O1A Eu1 O2 64.9(2) . . ?
O9A Eu1 O11 74.8(2) 3_556 . ?
O4A Eu1 O11 81.5(2) . . ?
O10 Eu1 O11 78.7(2) . . ?
O3 Eu1 O11 136.7(2) . . ?
O1A Eu1 O11 144.1(2) . . ?
O2 Eu1 O11 139.6(2) . . ?
O9A Eu1 O8 63.76(19) 3_556 3_556 ?
O4A Eu1 O8 134.9(2) . 3_556 ?
O10 Eu1 O8 75.7(2) . 3_556 ?
O3 Eu1 O8 132.1(2) . 3_556 ?
O1A Eu1 O8 103.8(2) . 3_556 ?
O2 Eu1 O8 70.1(2) . 3_556 ?
O11 Eu1 O8 74.3(2) . 3_556 ?
O9A Eu1 O5 127.3(2) 3_556 . ?
O4A Eu1 O5 62.59(19) . . ?
O10 Eu1 O5 73.71(19) . . ?
O3 Eu1 O5 67.4(2) . . ?
O1A Eu1 O5 118.7(2) . . ?
O2 Eu1 O5 126.93(19) . . ?
O11 Eu1 O5 71.5(2) . . ?
O8 Eu1 O5 137.58(19) 3_556 . ?
O9A Eu1 C2 108.8(2) 3_556 . ?
O4A Eu1 C2 113.9(2) . . ?
O10 Eu1 C2 89.2(2) . . ?
O3 Eu1 C2 47.2(2) . . ?
O1A Eu1 C2 47.2(2) . . ?
O2 Eu1 C2 25.4(2) . . ?
O11 Eu1 C2 164.6(2) . . ?
O8 Eu1 C2 93.6(2) 3_556 . ?
O5 Eu1 C2 114.5(2) . . ?
O9A Eu1 C4 83.4(2) 3_556 . ?
O4A Eu1 C4 18.7(2) . . ?
O10 Eu1 C4 118.0(2) . . ?
O3 Eu1 C4 92.2(2) . . ?
O1A Eu1 C4 93.2(2) . . ?
O2 Eu1 C4 151.9(2) . . ?
O11 Eu1 C4 68.3(2) . . ?
O8 Eu1 C4 135.5(2) 3_556 . ?
O5 Eu1 C4 46.95(19) . . ?
C2 Eu1 C4 126.5(2) . . ?
O9A Eu1 C1 88.8(2) 3_556 . ?
O4A Eu1 C1 90.4(2) . . ?
O10 Eu1 C1 116.7(2) . . ?
O3 Eu1 C1 57.7(2) . . ?
O1A Eu1 C1 19.7(2) . . ?
O2 Eu1 C1 47.9(2) . . ?
O11 Eu1 C1 163.2(2) . . ?
O8 Eu1 C1 102.1(2) 3_556 . ?
O5 Eu1 C1 117.7(2) . . ?
C2 Eu1 C1 27.6(2) . . ?
C4 Eu1 C1 106.7(2) . . ?
C8 O8 Eu1 118.8(4) . 3_546 ?
C3 O3 Eu1 120.6(5) . . ?
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
O4B C4 1.236(10) . ?
O9B C9 1.233(10) . ?
O6 C6 1.426(11) . ?
O9A C9 1.261(10) . ?
O9A Eu1 2.342(6) 3_546 ?
O7 C7 1.413(10) . ?
C6 C7 1.513(10) . ?
C6 C5 1.513(10) . ?
C7 C8 1.514(11) . ?
O4A C4 1.241(10) . ?
O4A Eu1 2.359(6) . ?
C5 O5 1.425(10) . ?
C5 C4 1.529(11) . ?
O11 Eu1 2.478(6) . ?
O5 Eu1 2.527(6) . ?
C8 O8 1.423(10) . ?
C8 C9 1.528(11) . ?
C4 Eu1 3.218(9) . ?
O2 C2 1.418(11) . ?
O2 Eu1 2.471(6) . ?
O1A C1 1.245(11) . ?
O1A Eu1 2.443(6) . ?
C3 O3 1.420(9) . ?
C3 C3 1.489(17) 5_577 ?
C3 C2 1.526(12) . ?
O1B C1 1.238(12) . ?
C2 C1 1.532(13) . ?
C2 Eu1 3.176(9) . ?
C1 Eu1 3.234(10) . ?
Eu1 O9A 2.342(6) 3_556 ?
Eu1 O10 2.409(6) . ?
Eu1 O3 2.428(6) . ?
Eu1 O8 2.509(6) 3_556 ?
O8 Eu1 2.509(6) 3_546 ?
