#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052102.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_7052102
loop_
_publ_author_name
'Deacon, Glen B.'
'Harika, Rita'
'Junk, Peter C.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Structural versatility in hydrated rare earth(iii)
 1,2-benzenedisulfonates
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              634
_journal_paper_doi               10.1039/b614681c
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '2(C6 H16 Eu O12 S2), C6 H4 O6 S2,4(H2 O)'
_chemical_formula_sum            'C18 H44 Eu2 O34 S6'
_chemical_formula_weight         1300.83
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 111.1740(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.7426(5)
_cell_length_b                   34.467(3)
_cell_length_c                   8.5532(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      37.1
_cell_measurement_theta_min      2.3
_cell_volume                     2128.4(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43284
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.53
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.32
_exptl_absorpt_correction_T_max  .77
_exptl_absorpt_correction_T_min  .49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.03
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.56
_refine_diff_density_min         -2.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.777
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     374
_refine_ls_number_reflns         10193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_gt           .03
_refine_ls_shift/su_max          .014
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/(sig^2(F) + .002F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .103
_refine_ls_wR_factor_ref         .06
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         8.602
_reflns_Friedel_coverage         0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              58
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -14
_reflns_number_gt                11024
_reflns_number_total             11278
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b614681c.txt
_cod_data_source_block           rh238
_cod_original_sg_symbol_Hall     -p_2yb
_cod_original_sg_symbol_H-M      P_1_21/m_1
_cod_database_code               7052102
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z
-x,-y,-z
+x,1/2-y,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu .667370(10) .116720(4) .452400(10) .00845(5) Uani ? ? 1.00000 ? ?
C11 .2458(3) .05531(7) .0530(3) .0124(7) Uani ? ? 1.00000 ? ?
S11 .23322(7) .10690(2) .05570(7) .01139(18) Uani ? ? 1.00000 ? ?
O111 .3894(3) .11975(5) .2028(3) .0140(6) Uani ? ? 1.00000 ? ?
O112 .2503(3) .11973(6) -.1006(3) .0176(7) Uani ? ? 1.00000 ? ?
O113 .0542(3) .11785(5) .0632(3) .0168(7) Uani ? ? 1.00000 ? ?
C12 .2674(3) .03090(6) .1931(3) .0113(7) Uani ? ? 1.00000 ? ?
S12 .28807(7) .04796(2) .39681(6) .01018(17) Uani ? ? 1.00000 ? ?
O121 .4744(2) .06486(5) .4678(2) .0126(5) Uani ? ? 1.00000 ? ?
O122 .2706(3) .01446(6) .4920(2) .0168(6) Uani ? ? 1.00000 ? ?
O123 .1423(3) .07649(6) .3763(3) .0172(7) Uani ? ? 1.00000 ? ?
C13 .2791(4) -.00891(8) .1767(3) .0184(9) Uani ? ? 1.00000 ? ?
C14 .2685(5) -.02524(8) .0234(4) .0244(11) Uani ? ? 1.00000 ? ?
C15 .2460(5) -.00177(9) -.1131(4) .0250(11) Uani ? ? 1.00000 ? ?
C16 .2352(4) .03850(8) -.0987(3) .0199(9) Uani ? ? 1.00000 ? ?
C21 .9903(5) .25000 -.0350(4) .0155(11) Uani ? ? 1.00000 ? ?
S21 .88160(11) .25000 .11829(10) .0130(3) Uani ? ? 1.00000 ? ?
O211 .7737(3) .21451(7) .0957(3) .0239(8) Uani ? ? 1.00000 ? ?
O212 1.0357(4) .25000 .2808(3) .0174(9) Uani ? ? 1.00000 ? ?
C22 .8946(5) .25000 -.2108(4) .0139(10) Uani ? ? 1.00000 ? ?
S22 .64959(11) .25000 -.31250(9) .0107(2) Uani ? ? 1.00000 ? ?
O221 .5817(3) .21497(6) -.2600(2) .0171(6) Uani ? ? 1.00000 ? ?
O222 .6129(4) .25000 -.4939(3) .0158(9) Uani ? ? 1.00000 ? ?
C23 .9978(6) .25000 -.3159(5) .0269(17) Uani ? ? 1.00000 ? ?
C24 1.1887(6) .25000 -.2518(7) .032(2) Uani ? ? 1.00000 ? ?
C25 1.2815(6) .25000 -.0798(8) .038(2) Uani ? ? 1.00000 ? ?
C26 1.1820(6) .25000 .0284(6) .031(2) Uani ? ? 1.00000 ? ?
O01 .6675(3) .18235(5) .3469(3) .0163(6) Uani ? ? 1.00000 ? ?
O02 .7753(3) .10862(7) .2253(2) .0161(7) Uani ? ? 1.00000 ? ?
O03 .8628(3) .05931(5) .5123(3) .0154(6) Uani ? ? 1.00000 ? ?
O04 .4616(3) .15305(6) .5427(2) .0156(6) Uani ? ? 1.00000 ? ?
O05 .7569(3) .11133(7) .7513(2) .0183(7) Uani ? ? 1.00000 ? ?
O06 .9801(3) .14015(7) .5773(3) .0181(7) Uani ? ? 1.00000 ? ?
O07 .1169(3) .17083(6) .3490(3) .0185(7) Uani ? ? 1.00000 ? ?
O08 .5961(3) .14698(6) .9419(2) .0163(7) Uani ? ? 1.00000 ? ?
H13 .308(7) -.0247(18) .266(7) .039(14) Uiso ? ? 1.00000 ? ?
H14 .277(7) -.0531(15) .030(6) .025(11) Uiso ? ? 1.00000 ? ?
H15 .234(7) -.0131(18) -.209(6) .034(14) Uiso ? ? 1.00000 ? ?
H16 .215(8) .0599(18) -.191(7) .041(16) Uiso ? ? 1.00000 ? ?
H23 .933(9) .25000 -.434(8) .021(15) Uiso ? ? 1.00000 ? ?
H24 1.255(13) .25000 -.335(12) .05(3) Uiso ? ? 1.00000 ? ?
H25 1.411(12) .25000 -.038(11) .04(2) Uiso ? ? 1.00000 ? ?
H26 1.242(10) .25000 .157(9) .022(16) Uiso ? ? 1.00000 ? ?
H01a .737(8) .1865(19) .279(7) .045(16) Uiso ? ? 1.00000 ? ?
H01b .646(6) .1988(13) .406(6) .015(9) Uiso ? ? 1.00000 ? ?
H02a .729(7) .1233(14) .140(7) .024(8) Uiso ? ? 1.00000 ? ?
H02b .855(7) .0992(16) .232(6) .027(9) Uiso ? ? 1.00000 ? ?
H03a .965(7) .0610(16) .490(7) .031(13) Uiso ? ? 1.00000 ? ?
H03b .843(7) .040(2) .536(7) .038(16) Uiso ? ? 1.00000 ? ?
H04a .353(6) .1610(12) .480(5) .012(9) Uiso ? ? 1.00000 ? ?
H04b .506(7) .1713(15) .604(6) .026(12) Uiso ? ? 1.00000 ? ?
H05a .863(6) .1109(12) .848(6) .011(6) Uiso ? ? 1.00000 ? ?
H05b .694(7) .1190(11) .800(6) .012(7) Uiso ? ? 1.00000 ? ?
H06a 1.044(6) .1354(14) .649(6) .015(9) Uiso ? ? 1.00000 ? ?
H06b 1.024(6) .1465(14) .505(6) .017(10) Uiso ? ? 1.00000 ? ?
H07a .068(7) .1520(14) .240(6) .024(8) Uiso ? ? 1.00000 ? ?
H07b .080(7) .1950(16) .328(6) .030(9) Uiso ? ? 1.00000 ? ?
H08a .485(7) .1476(14) .930(6) .020(7) Uiso ? ? 1.00000 ? ?
H08b .615(7) .1737(15) .938(6) .024(8) Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 88 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 68 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 12 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Eu ? 0 4 -.542 3.669 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O111 Eu O121 . . . 72.77(6) ?
O111 Eu O01 . . . 75.69(6) ?
O111 Eu O02 . . . 75.48(7) ?
O111 Eu O03 . . . 120.50(6) ?
O111 Eu O04 . . . 77.09(7) ?
O111 Eu O05 . . . 139.76(8) ?
O111 Eu O06 . . . 143.82(8) ?
O121 Eu O01 . . . 143.88(6) ?
O121 Eu O02 . . . 111.73(7) ?
O121 Eu O03 . . . 74.37(7) ?
O121 Eu O04 . . . 82.43(7) ?
O121 Eu O05 . . . 80.06(7) ?
O121 Eu O06 . . . 141.65(6) ?
O01 Eu O02 . . . 76.15(8) ?
O01 Eu O03 . . . 138.66(8) ?
O01 Eu O04 . . . 73.71(8) ?
O01 Eu O05 . . . 115.31(7) ?
O01 Eu O06 . . . 73.61(7) ?
O02 Eu O03 . . . 72.70(8) ?
O02 Eu O04 . . . 143.25(7) ?
O02 Eu O05 . . . 143.53(7) ?
O02 Eu O06 . . . 78.98(7) ?
O03 Eu O04 . . . 143.50(8) ?
O03 Eu O05 . . . 78.14(8) ?
O03 Eu O06 . . . 74.31(7) ?
O04 Eu O05 . . . 70.28(7) ?
O04 Eu O06 . . . 111.47(7) ?
O05 Eu O06 . . . 72.32(8) ?
S11 C11 C12 . . . 124.70(18) ?
S11 C11 C16 . . . 116.16(19) ?
C12 C11 C16 . . . 119.1(2) ?
C11 S11 O111 . . . 106.32(10) ?
C11 S11 O112 . . . 105.51(12) ?
C11 S11 O113 . . . 108.40(12) ?
O111 S11 O112 . . . 112.06(13) ?
O111 S11 O113 . . . 112.75(13) ?
O112 S11 O113 . . . 111.33(13) ?
Eu O111 S11 . . . 159.83(12) ?
C11 C12 S12 . . . 124.56(17) ?
C11 C12 C13 . . . 119.5(2) ?
S12 C12 C13 . . . 115.96(19) ?
C12 S12 O121 . . . 105.17(11) ?
C12 S12 O122 . . . 106.96(11) ?
C12 S12 O123 . . . 108.12(11) ?
O121 S12 O122 . . . 111.19(10) ?
O121 S12 O123 . . . 112.59(11) ?
O122 S12 O123 . . . 112.34(14) ?
Eu O121 S12 . . . 145.43(10) ?
C12 C13 C14 . . . 120.6(3) ?
C12 C13 H13 . . . 121(4) ?
C14 C13 H13 . . . 118(4) ?
C13 C14 C15 . . . 120.2(3) ?
C13 C14 H14 . . . 111(3) ?
C15 C14 H14 . . . 128(3) ?
C14 C15 C16 . . . 120.0(3) ?
C14 C15 H15 . . . 118(4) ?
C16 C15 H15 . . . 122(4) ?
C11 C16 C15 . . . 120.6(3) ?
C11 C16 H16 . . . 111(3) ?
C15 C16 H16 . . . 129(3) ?
S21 C21 C22 . . . 124.9(3) ?
S21 C21 C26 . . . 115.7(3) ?
C22 C21 C26 . . . 119.4(4) ?
C21 S21 O211 . . . 107.54(12) ?
C21 S21 O212 . . . 104.86(17) ?
C21 S21 O211 . . 4 107.54(12) ?
O211 S21 O212 . . . 110.90(10) ?
O211 S21 O211 . . 4 114.53(15) ?
O212 S21 O211 . . 4 110.90(10) ?
C21 C22 S22 . . . 125.1(3) ?
C21 C22 C23 . . . 118.7(3) ?
S22 C22 C23 . . . 116.1(3) ?
C22 S22 O221 . . . 106.87(10) ?
C22 S22 O222 . . . 106.31(18) ?
C22 S22 O221 . . 4 106.87(10) ?
O221 S22 O222 . . . 111.86(10) ?
O221 S22 O221 . . 4 112.59(14) ?
O222 S22 O221 . . 4 111.86(10) ?
C22 C23 C24 . . . 121.5(4) ?
C22 C23 H23 . . . 118(5) ?
C24 C23 H23 . . . 120(5) ?
C23 C24 C25 . . . 119.6(5) ?
C23 C24 H24 . . . 117(5) ?
C25 C24 H24 . . . 123(5) ?
C24 C25 C26 . . . 120.2(4) ?
C24 C25 H25 . . . 118(6) ?
C26 C25 H25 . . . 121(6) ?
C21 C26 C25 . . . 120.6(4) ?
C21 C26 H26 . . . 115(5) ?
C25 C26 H26 . . . 124(5) ?
Eu O01 H01a . . . 117(4) ?
Eu O01 H01b . . . 113(4) ?
H01a O01 H01b . . . 125(5) ?
Eu O02 H02a . . . 118(4) ?
Eu O02 H02b . . . 124(5) ?
H02a O02 H02b . . . 116(7) ?
Eu O03 H03a . . . 116(4) ?
Eu O03 H03b . . . 129(5) ?
H03a O03 H03b . . . 115(6) ?
Eu O04 H04a . . . 126(3) ?
Eu O04 H04b . . . 117(4) ?
H04a O04 H04b . . . 104(4) ?
Eu O05 H05a . . . 140(4) ?
Eu O05 H05b . . . 122(3) ?
H05a O05 H05b . . . 93(5) ?
Eu O06 H06a . . . 129(5) ?
Eu O06 H06b . . . 112(3) ?
H06a O06 H06b . . . 113(6) ?
H07a O07 H07b . . . 114(4) ?
H08a O08 H08b . . . 98(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Eu O111 . . 2.4253(17) ?
Eu O121 . . 2.3634(19) ?
Eu O01 . . 2.436(2) ?
Eu O02 . . 2.392(2) ?
Eu O03 . . 2.4305(19) ?
Eu O04 . . 2.365(2) ?
Eu O05 . . 2.402(2) ?
Eu O06 . . 2.4057(19) ?
C11 S11 . . 1.782(2) ?
C11 C12 . . 1.423(3) ?
C11 C16 . . 1.396(4) ?
S11 O111 . . 1.4635(18) ?
S11 O112 . . 1.459(3) ?
S11 O113 . . 1.460(2) ?
C12 S12 . . 1.790(2) ?
C12 C13 . . 1.386(3) ?
S12 O121 . . 1.4685(17) ?
S12 O122 . . 1.447(2) ?
S12 O123 . . 1.459(2) ?
C13 C14 . . 1.402(5) ?
C13 H13 . . .90(6) ?
C14 C15 . . 1.379(5) ?
C14 H14 . . .96(5) ?
C15 C16 . . 1.399(4) ?
C15 H15 . . .89(6) ?
C16 H16 . . 1.05(6) ?
C21 S21 . . 1.795(4) ?
C21 C22 . . 1.416(5) ?
C21 C26 . . 1.384(5) ?
S21 O211 . . 1.454(3) ?
S21 O212 . . 1.469(2) ?
S21 O211 . 4 1.454(3) ?
C22 S22 . . 1.779(3) ?
C22 C23 . . 1.402(7) ?
S22 O221 . . 1.451(2) ?
S22 O222 . . 1.473(3) ?
S22 O221 . 4 1.451(2) ?
C23 C24 . . 1.378(6) ?
C23 H23 . . .95(6) ?
C24 C25 . . 1.385(8) ?
C24 H24 . . 1.01(12) ?
C25 C26 . . 1.401(9) ?
C25 H25 . . .93(9) ?
C26 H26 . . 1.02(7) ?
O01 H01a . . .94(7) ?
O01 H01b . . .81(5) ?
O02 H02a . . .86(5) ?
O02 H02b . . .68(6) ?
O03 H03a . . .88(6) ?
O03 H03b . . .73(7) ?
O04 H04a . . .86(4) ?
O04 H04b . . .81(5) ?
O05 H05a . . .94(4) ?
O05 H05b . . .79(6) ?
O06 H06a . . .65(4) ?
O06 H06b . . .83(5) ?
O07 H07a . . 1.09(5) ?
O07 H07b . . .88(5) ?
O08 H08a . . .83(5) ?
O08 H08b . . .93(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349067
