#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052104.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_7052104
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 Y O12 S2), C6 H4 O6 S2,4(H2 O)'
_chemical_formula_sum            'C18 H44 O34 S6 Y2'
_chemical_formula_weight         1174.72
_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                 111.4630(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.6984(4)
_cell_length_b                   34.311(2)
_cell_length_c                   8.5293(5)
_cell_measurement_reflns_used    7796
_cell_measurement_temperature    150
_cell_measurement_theta_max      37.2
_cell_measurement_theta_min      2.4
_cell_volume                     2096.7(2)
_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  .038
_diffrn_reflns_av_sigmaI/netI    .051
_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            43360
_diffrn_reflns_theta_full        37.2
_diffrn_reflns_theta_max         37.57
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.16
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       wedge
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.897
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.203
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     287
_refine_ls_number_reflns         9289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/(sig^2(F) +.0006F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_ref         .05
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         17.097
_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                9289
_reflns_number_total             11104
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b614681c.txt
_cod_data_source_block           rh253
_cod_original_sg_symbol_Hall     -p_2yb
_cod_original_sg_symbol_H-M      P_1_21/m_1
_cod_database_code               7052104
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
Y .66394(2) .116794(5) .45007(2) .00839(6) Uani ? ? 1.00000 ? ?
C11 .2443(3) .05515(5) .0528(2) .0126(6) Uani ? ? 1.00000 ? ?
S11 .23081(6) .106992(13) .05543(6) .01126(15) Uani ? ? 1.00000 ? ?
O111 .3887(2) .11993(4) .20246(17) .0139(5) Uani ? ? 1.00000 ? ?
O112 .2452(2) .12000(5) -.10214(19) .0180(6) Uani ? ? 1.00000 ? ?
O113 .0515(2) .11782(4) .0639(2) .0170(5) Uani ? ? 1.00000 ? ?
C12 .2666(3) .03089(5) .1930(2) .0119(6) Uani ? ? 1.00000 ? ?
S12 .28880(6) .048020(13) .39753(5) .00988(14) Uani ? ? 1.00000 ? ?
O121 .47528(18) .06591(4) .46690(17) .0123(5) Uani ? ? 1.00000 ? ?
O122 .2770(2) .01411(4) .49446(19) .0166(5) Uani ? ? 1.00000 ? ?
O123 .1398(2) .07603(4) .3770(2) .0165(5) Uani ? ? 1.00000 ? ?
C13 .2793(3) -.00913(6) .1764(3) .0177(7) Uani ? ? 1.00000 ? ?
C14 .2684(4) -.02552(7) .0236(3) .0238(9) Uani ? ? 1.00000 ? ?
C15 .2443(4) -.00184(8) -.1140(3) .0262(9) Uani ? ? 1.00000 ? ?
C16 .2335(3) .03835(7) -.0992(3) .0195(8) Uani ? ? 1.00000 ? ?
C21 .9851(4) .25000 -.0366(3) .0151(9) Uani ? ? 1.00000 ? ?
S21 .87741(9) .25000 .11648(8) .0127(2) Uani ? ? 1.00000 ? ?
O211 .7685(3) .21447(5) .0940(2) .0245(7) Uani ? ? 1.00000 ? ?
O212 1.0326(3) .25000 .2800(3) .0181(8) Uani ? ? 1.00000 ? ?
C22 .8895(4) .25000 -.2142(3) .0140(9) Uani ? ? 1.00000 ? ?
S22 .64272(9) .25000 -.31665(8) .0105(2) Uani ? ? 1.00000 ? ?
O221 .5746(2) .21484(4) -.26421(19) .0166(5) Uani ? ? 1.00000 ? ?
O222 .6063(3) .25000 -.4982(2) .0155(7) Uani ? ? 1.00000 ? ?
C23 .9910(5) .25000 -.3195(4) .0267(14) Uani ? ? 1.00000 ? ?
C24 1.1852(5) .25000 -.2526(5) .041(2) Uani ? ? 1.00000 ? ?
C25 1.2791(5) .25000 -.0809(6) .044(2) Uani ? ? 1.00000 ? ?
C26 1.1806(5) .25000 .0266(5) .0285(14) Uani ? ? 1.00000 ? ?
O01 .6638(2) .18120(4) .34632(19) .0160(5) Uani ? ? 1.00000 ? ?
O02 .7692(2) .10850(4) .22775(18) .0150(5) Uani ? ? 1.00000 ? ?
O03 .8560(2) .06021(4) .5104(2) .0158(5) Uani ? ? 1.00000 ? ?
O04 .4616(2) .15214(4) .53757(18) .0150(5) Uani ? ? 1.00000 ? ?
O05 .7534(2) .11119(5) .74312(19) .0184(6) Uani ? ? 1.00000 ? ?
O06 .9723(2) .13990(5) .57289(19) .0179(6) Uani ? ? 1.00000 ? ?
O07 .1129(2) .17071(4) .3481(2) .0182(6) Uani ? ? 1.00000 ? ?
O08 .5942(2) .14618(4) .93918(18) .0159(5) Uani ? ? 1.00000 ? ?
H13 .29716 -.02549 .27203 .02300 Uiso ? ? 1.00000 ? ?
H14 .27683 -.05318 .01336 .02900 Uiso ? ? 1.00000 ? ?
H15 .23532 -.01302 -.21884 .03200 Uiso ? ? 1.00000 ? ?
H16 .21735 .05467 -.19439 .02500 Uiso ? ? 1.00000 ? ?
H23 .92704 .25000 -.43783 .03300 Uiso ? ? 1.00000 ? ?
H24 1.25316 .25000 -.32538 .05200 Uiso ? ? 1.00000 ? ?
H25 1.41217 .25000 -.03691 .05400 Uiso ? ? 1.00000 ? ?
H26 1.24664 .25000 .14596 .03600 Uiso ? ? 1.00000 ? ?
H01a .68728 .18526 .28162 .02400 Uiso ? ? 1.00000 ? ?
H01b .65259 .20301 .40143 .02400 Uiso ? ? 1.00000 ? ?
H02a .73366 .12061 .15742 .02200 Uiso ? ? 1.00000 ? ?
H02b .87300 .10477 .24274 .02200 Uiso ? ? 1.00000 ? ?
H03a .94630 .05638 .49259 .02400 Uiso ? ? 1.00000 ? ?
H03b .81212 .03669 .50592 .02400 Uiso ? ? 1.00000 ? ?
H04a .36336 .15716 .48789 .02200 Uiso ? ? 1.00000 ? ?
H04b .49120 .16986 .58703 .02200 Uiso ? ? 1.00000 ? ?
H05a .86612 .11287 .81837 .02700 Uiso ? ? 1.00000 ? ?
H05b .68768 .12077 .78584 .02700 Uiso ? ? 1.00000 ? ?
H06a 1.04383 .14932 .51608 .02700 Uiso ? ? 1.00000 ? ?
H06b 1.04360 .13349 .66245 .02700 Uiso ? ? 1.00000 ? ?
H07a .09383 .15712 .25769 .02700 Uiso ? ? 1.00000 ? ?
H07b .09322 .19455 .32378 .02700 Uiso ? ? 1.00000 ? ?
H08a .47545 .14278 .91262 .02400 Uiso ? ? 1.00000 ? ?
H08b .62339 .16976 .93177 .02400 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'
Y ? 0 4 -2.951 3.542 '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 Y O121 . . . 73.38(5) ?
O111 Y O01 . . . 75.49(5) ?
O111 Y O02 . . . 75.30(5) ?
O111 Y O03 . . . 120.58(5) ?
O111 Y O04 . . . 77.06(5) ?
O111 Y O05 . . . 140.08(6) ?
O111 Y O06 . . . 143.46(6) ?
O121 Y O01 . . . 144.13(5) ?
O121 Y O02 . . . 111.80(5) ?
O121 Y O03 . . . 74.03(5) ?
O121 Y O04 . . . 82.10(5) ?
O121 Y O05 . . . 79.51(5) ?
O121 Y O06 . . . 141.43(5) ?
O01 Y O02 . . . 76.37(6) ?
O01 Y O03 . . . 138.90(6) ?
O01 Y O04 . . . 73.94(6) ?
O01 Y O05 . . . 115.62(5) ?
O01 Y O06 . . . 73.50(5) ?
O02 Y O03 . . . 72.76(6) ?
O02 Y O04 . . . 143.48(5) ?
O02 Y O05 . . . 143.26(5) ?
O02 Y O06 . . . 79.01(5) ?
O03 Y O04 . . . 143.11(6) ?
O03 Y O05 . . . 77.62(6) ?
O03 Y O06 . . . 74.51(5) ?
O04 Y O05 . . . 70.58(5) ?
O04 Y O06 . . . 111.71(5) ?
O05 Y O06 . . . 72.43(6) ?
S11 C11 C12 . . . 124.47(15) ?
S11 C11 C16 . . . 116.14(15) ?
C12 C11 C16 . . . 119.38(18) ?
C11 S11 O111 . . . 106.26(8) ?
C11 S11 O112 . . . 105.63(10) ?
C11 S11 O113 . . . 108.42(10) ?
O111 S11 O112 . . . 112.23(9) ?
O111 S11 O113 . . . 112.74(9) ?
O112 S11 O113 . . . 111.12(9) ?
Y O111 S11 . . . 159.67(9) ?
C11 C12 S12 . . . 124.73(14) ?
C11 C12 C13 . . . 119.16(19) ?
S12 C12 C13 . . . 116.06(15) ?
C12 S12 O121 . . . 105.08(9) ?
C12 S12 O122 . . . 106.80(9) ?
C12 S12 O123 . . . 108.03(9) ?
O121 S12 O122 . . . 111.17(8) ?
O121 S12 O123 . . . 112.48(8) ?
O122 S12 O123 . . . 112.76(11) ?
Y O121 S12 . . . 146.47(8) ?
C12 C13 C14 . . . 120.8(2) ?
C12 C13 H13 . . . 119.1 ?
C14 C13 H13 . . . 120.1 ?
C13 C14 C15 . . . 120.0(2) ?
C13 C14 H14 . . . 120.2 ?
C15 C14 H14 . . . 119.8 ?
C14 C15 C16 . . . 120.0(2) ?
C14 C15 H15 . . . 120.1 ?
C16 C15 H15 . . . 119.9 ?
C11 C16 C15 . . . 120.7(2) ?
C11 C16 H16 . . . 119.5 ?
C15 C16 H16 . . . 119.8 ?
S21 C21 C22 . . . 125.6(2) ?
S21 C21 C26 . . . 116.1(2) ?
C22 C21 C26 . . . 118.3(3) ?
C21 S21 O211 . . . 107.69(9) ?
C21 S21 O212 . . . 105.13(14) ?
C21 S21 O211 . . 4 107.69(9) ?
O211 S21 O212 . . . 110.82(8) ?
O211 S21 O211 . . 4 114.18(11) ?
O212 S21 O211 . . 4 110.82(8) ?
C21 C22 S22 . . . 124.6(3) ?
C21 C22 C23 . . . 119.6(3) ?
S22 C22 C23 . . . 115.8(2) ?
C22 S22 O221 . . . 106.89(8) ?
C22 S22 O222 . . . 106.02(14) ?
C22 S22 O221 . . 4 106.89(8) ?
O221 S22 O222 . . . 111.96(7) ?
O221 S22 O221 . . 4 112.63(11) ?
O222 S22 O221 . . 4 111.96(7) ?
C22 C23 C24 . . . 120.6(3) ?
C22 C23 H23 . . . 119.5 ?
C24 C23 H23 . . . 119.9 ?
C23 C24 C25 . . . 120.3(4) ?
C23 C24 H24 . . . 120.0 ?
C25 C24 H24 . . . 119.7 ?
C24 C25 C26 . . . 120.1(3) ?
C24 C25 H25 . . . 119.4 ?
C26 C25 H25 . . . 120.5 ?
C21 C26 C25 . . . 121.1(3) ?
C21 C26 H26 . . . 119.1 ?
C25 C26 H26 . . . 119.8 ?
Y O01 H01a . . . 123.20 ?
Y O01 H01b . . . 124.20 ?
H01a O01 H01b . . . 111.70 ?
Y O02 H02a . . . 118.80 ?
Y O02 H02b . . . 122.07 ?
H02a O02 H02b . . . 107.3 ?
Y O03 H03a . . . 128.80 ?
Y O03 H03b . . . 123.12 ?
H03a O03 H03b . . . 101.28 ?
Y O04 H04a . . . 127.46 ?
Y O04 H04b . . . 121.48 ?
H04a O04 H04b . . . 100.11 ?
Y O05 H05a . . . 127.16 ?
Y O05 H05b . . . 117.83 ?
H05a O05 H05b . . . 105.32 ?
Y O06 H06a . . . 125.98 ?
Y O06 H06b . . . 124.50 ?
H06a O06 H06b . . . 105.65 ?
H07a O07 H07b . . . 110.24 ?
H08a O08 H08b . . . 113.11 ?
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
Y O111 . . 2.3845(12) ?
Y O121 . . 2.3088(15) ?
Y O01 . . 2.3803(15) ?
Y O02 . . 2.3362(18) ?
Y O03 . . 2.3799(14) ?
Y O04 . . 2.3034(17) ?
Y O05 . . 2.3450(16) ?
Y O06 . . 2.3539(14) ?
C11 S11 . . 1.783(2) ?
C11 C12 . . 1.415(3) ?
C11 C16 . . 1.393(3) ?
S11 O111 . . 1.4602(13) ?
S11 O112 . . 1.4582(18) ?
S11 O113 . . 1.4568(17) ?
C12 S12 . . 1.789(2) ?
C12 C13 . . 1.388(3) ?
S12 O121 . . 1.4718(14) ?
S12 O122 . . 1.4494(16) ?
S12 O123 . . 1.4568(16) ?
C13 C14 . . 1.394(3) ?
C13 H13 . . .958 ?
C14 C15 . . 1.383(4) ?
C14 H14 . . .957 ?
C15 C16 . . 1.390(3) ?
C15 H15 . . .952 ?
C16 H16 . . .956 ?
C21 S21 . . 1.785(4) ?
C21 C22 . . 1.421(4) ?
C21 C26 . . 1.401(4) ?
S21 O211 . . 1.452(2) ?
S21 O212 . . 1.467(2) ?
S21 O211 . 4 1.452(2) ?
C22 S22 . . 1.777(3) ?
C22 C23 . . 1.390(5) ?
S22 O221 . . 1.4499(17) ?
S22 O222 . . 1.469(2) ?
S22 O221 . 4 1.4499(17) ?
C23 C24 . . 1.391(5) ?
C23 H23 . . .947 ?
C24 C25 . . 1.376(6) ?
C24 H24 . . .947 ?
C25 C26 . . 1.387(7) ?
C25 H25 . . .953 ?
C26 H26 . . .957 ?
O01 H01a . . .6555 ?
O01 H01b . . .9045 ?
O02 H02a . . .6979 ?
O02 H02b . . .7723 ?
O03 H03a . . .7751 ?
O03 H03b . . .8704 ?
O04 H04a . . .7392 ?
O04 H04b . . .7275 ?
O05 H05a . . .8722 ?
O05 H05b . . .7947 ?
O06 H06a . . .9154 ?
O06 H06b . . .7915 ?
O07 H07a . . .8666 ?
O07 H07b . . .8439 ?
O08 H08a . . .8654 ?
O08 H08b . . .8482 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349069
