#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052099.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_7052099
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 Yb O12 S2), C6 H4 O6 S2, 4(H2 O)'
_chemical_formula_sum            'C18 H44 O34 S6 Yb2'
_chemical_formula_weight         1342.99
_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                 111.5550(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.6711(5)
_cell_length_b                   34.174(2)
_cell_length_c                   8.5082(5)
_cell_measurement_reflns_used    8045
_cell_measurement_temperature    150
_cell_measurement_theta_max      37.3
_cell_measurement_theta_min      2.4
_cell_volume                     2074.5(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  .032
_diffrn_reflns_av_sigmaI/netI    .019
_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            42551
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.5
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_T_max  .80
_exptl_absorpt_correction_T_min  .56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.15
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.949
_refine_diff_density_min         -2.072
_refine_ls_extinction_coef       1431(238)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   0.987
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     287
_refine_ls_number_reflns         10603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .038
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .026
_refine_ls_shift/su_mean         .002
_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         .065
_refine_ls_wR_factor_ref         .065
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         17.029
_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                10603
_reflns_number_total             11010
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b614681c.txt
_cod_data_source_block           rh217
_cod_original_sg_symbol_Hall     -p_2yb
_cod_original_sg_symbol_H-M      P_1_21/m_1
_cod_database_code               7052099
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
Yb .662457(16) .116853(4) .449057(15) .00836(6) Uani ? ? 1.00000 ? ?
C11 .2436(4) .05494(9) .0521(4) .0116(9) Uani ? ? 1.00000 ? ?
S11 .22905(10) .10712(2) .05512(9) .0110(2) Uani ? ? 1.00000 ? ?
O111 .3880(4) .12022(7) .2025(3) .0127(8) Uani ? ? 1.00000 ? ?
O112 .2422(4) .12023(8) -.1033(4) .0176(10) Uani ? ? 1.00000 ? ?
O113 .0487(4) .11786(7) .0637(4) .0166(10) Uani ? ? 1.00000 ? ?
C12 .2664(4) .03052(8) .1932(4) .0104(9) Uani ? ? 1.00000 ? ?
S12 .28942(10) .04804(2) .39821(9) .0095(2) Uani ? ? 1.00000 ? ?
O121 .4760(3) .06628(7) .4664(3) .0121(8) Uani ? ? 1.00000 ? ?
O122 .2790(4) .01425(7) .4962(3) .0155(9) Uani ? ? 1.00000 ? ?
O123 .1392(4) .07601(8) .3779(3) .0163(9) Uani ? ? 1.00000 ? ?
C13 .2801(5) -.00917(10) .1772(4) .0176(12) Uani ? ? 1.00000 ? ?
C14 .2688(7) -.02599(11) .0237(5) .0228(14) Uani ? ? 1.00000 ? ?
C15 .2449(7) -.00245(13) -.1146(5) .0246(15) Uani ? ? 1.00000 ? ?
C16 .2328(6) .03843(12) -.1005(4) .0200(13) Uani ? ? 1.00000 ? ?
C21 .9822(6) .25000 -.0391(6) .0146(15) Uani ? ? 1.00000 ? ?
S21 .87604(16) .25000 .11536(14) .0125(4) Uani ? ? 1.00000 ? ?
O211 .7669(4) .21413(9) .0934(4) .0220(11) Uani ? ? 1.00000 ? ?
O212 1.0326(5) .25000 .2797(4) .0165(12) Uani ? ? 1.00000 ? ?
C22 .8875(6) .25000 -.2162(6) .0130(14) Uani ? ? 1.00000 ? ?
S22 .63961(15) .25000 -.31936(13) .0100(3) Uani ? ? 1.00000 ? ?
O221 .5718(4) .21460(8) -.2665(3) .0163(9) Uani ? ? 1.00000 ? ?
O222 .6015(5) .25000 -.5009(4) .0151(12) Uani ? ? 1.00000 ? ?
C23 .9896(8) .25000 -.3209(7) .027(2) Uani ? ? 1.00000 ? ?
C24 1.1825(8) .25000 -.2572(9) .038(3) Uani ? ? 1.00000 ? ?
C25 1.2800(9) .25000 -.0827(10) .042(4) Uani ? ? 1.00000 ? ?
C26 1.1794(8) .25000 .0253(8) .030(3) Uani ? ? 1.00000 ? ?
O01 .6613(4) .18058(7) .3448(3) .0156(9) Uani ? ? 1.00000 ? ?
O02 .7650(4) .10871(8) .2284(3) .0152(9) Uani ? ? 1.00000 ? ?
O03 .8533(4) .06088(7) .5101(4) .0153(9) Uani ? ? 1.00000 ? ?
O04 .4619(3) .15181(8) .5351(3) .0148(8) Uani ? ? 1.00000 ? ?
O05 .7504(4) .11084(9) .7397(3) .0171(9) Uani ? ? 1.00000 ? ?
O06 .9679(4) .13991(8) .5708(3) .0164(9) Uani ? ? 1.00000 ? ?
O07 .1122(4) .17058(8) .3470(4) .0169(9) Uani ? ? 1.00000 ? ?
O08 .5929(4) .14561(8) .9374(3) .0158(9) Uani ? ? 1.00000 ? ?
H13 .29662 -.02584 .27166 .02100 Uiso ? ? 1.00000 ? ?
H14 .27719 -.05371 .01362 .02800 Uiso ? ? 1.00000 ? ?
H15 .23784 -.01377 -.21908 .02800 Uiso ? ? 1.00000 ? ?
H16 .21813 .05471 -.19552 .02400 Uiso ? ? 1.00000 ? ?
H23 .92404 .25000 -.44071 .03200 Uiso ? ? 1.00000 ? ?
H24 1.24930 .25000 -.33216 .04400 Uiso ? ? 1.00000 ? ?
H25 1.41361 .25000 -.03824 .05000 Uiso ? ? 1.00000 ? ?
H26 1.24643 .25000 .14463 .03600 Uiso ? ? 1.00000 ? ?
H01a .71936 .18779 .28442 .02300 Uiso ? ? 1.00000 ? ?
H01b .66938 .19999 .39266 .02300 Uiso ? ? 1.00000 ? ?
H02a .70420 .12222 .14911 .02300 Uiso ? ? 1.00000 ? ?
H02b .85969 .09963 .23298 .02300 Uiso ? ? 1.00000 ? ?
H03a .97364 .05713 .48800 .02300 Uiso ? ? 1.00000 ? ?
H03b .81189 .03859 .50110 .02300 Uiso ? ? 1.00000 ? ?
H04a .35611 .15606 .46452 .02200 Uiso ? ? 1.00000 ? ?
H04b .49779 .17157 .59752 .02200 Uiso ? ? 1.00000 ? ?
H05a .85883 .10782 .82814 .02500 Uiso ? ? 1.00000 ? ?
H05b .68247 .12021 .79312 .02500 Uiso ? ? 1.00000 ? ?
H06a 1.02557 .14913 .51666 .02500 Uiso ? ? 1.00000 ? ?
H06b 1.05468 .12857 .66378 .02500 Uiso ? ? 1.00000 ? ?
H07a .00000 .15029 .34892 .02500 Uiso ? ? 1.00000 ? ?
H07b .09949 .19409 .33080 .02500 Uiso ? ? 1.00000 ? ?
H08a .47424 .14206 .91565 .02400 Uiso ? ? 1.00000 ? ?
H08b .57523 .16590 .93981 .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'
Yb ? 0 4 -.884 5.548 '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 Yb O121 . . . 73.71(8) ?
O111 Yb O01 . . . 75.03(8) ?
O111 Yb O02 . . . 75.06(10) ?
O111 Yb O03 . . . 121.00(8) ?
O111 Yb O04 . . . 76.88(9) ?
O111 Yb O05 . . . 139.87(11) ?
O111 Yb O06 . . . 143.26(10) ?
O121 Yb O01 . . . 144.14(9) ?
O121 Yb O02 . . . 111.76(10) ?
O121 Yb O03 . . . 73.94(9) ?
O121 Yb O04 . . . 82.11(10) ?
O121 Yb O05 . . . 78.93(9) ?
O121 Yb O06 . . . 141.37(8) ?
O01 Yb O02 . . . 76.08(11) ?
O01 Yb O03 . . . 138.94(11) ?
O01 Yb O04 . . . 74.05(11) ?
O01 Yb O05 . . . 116.32(10) ?
O01 Yb O06 . . . 73.59(9) ?
O02 Yb O03 . . . 73.15(10) ?
O02 Yb O04 . . . 143.22(9) ?
O02 Yb O05 . . . 143.62(10) ?
O02 Yb O06 . . . 79.27(10) ?
O03 Yb O04 . . . 142.97(11) ?
O03 Yb O05 . . . 77.20(10) ?
O03 Yb O06 . . . 74.51(9) ?
O04 Yb O05 . . . 70.69(10) ?
O04 Yb O06 . . . 111.69(9) ?
O05 Yb O06 . . . 72.80(10) ?
S11 C11 C12 . . . 124.3(2) ?
S11 C11 C16 . . . 115.8(3) ?
C12 C11 C16 . . . 119.9(3) ?
C11 S11 O111 . . . 106.32(13) ?
C11 S11 O112 . . . 105.51(17) ?
C11 S11 O113 . . . 108.47(16) ?
O111 S11 O112 . . . 112.29(17) ?
O111 S11 O113 . . . 112.82(17) ?
O112 S11 O113 . . . 110.97(17) ?
Yb O111 S11 . . . 159.34(15) ?
C11 C12 S12 . . . 124.4(2) ?
C11 C12 C13 . . . 119.2(3) ?
S12 C12 C13 . . . 116.4(3) ?
C12 S12 O121 . . . 105.03(16) ?
C12 S12 O122 . . . 106.76(15) ?
C12 S12 O123 . . . 108.25(14) ?
O121 S12 O122 . . . 111.33(14) ?
O121 S12 O123 . . . 112.42(15) ?
O122 S12 O123 . . . 112.56(18) ?
Yb O121 S12 . . . 146.88(14) ?
C12 C13 C14 . . . 121.2(3) ?
C12 C13 H13 . . . 119.8 ?
C14 C13 H13 . . . 118.9 ?
C13 C14 C15 . . . 119.9(4) ?
C13 C14 H14 . . . 120.5 ?
C15 C14 H14 . . . 119.6 ?
C14 C15 C16 . . . 119.8(4) ?
C14 C15 H15 . . . 120.2 ?
C16 C15 H15 . . . 120.0 ?
C11 C16 C15 . . . 120.0(4) ?
C11 C16 H16 . . . 120.2 ?
C15 C16 H16 . . . 119.8 ?
S21 C21 C22 . . . 126.3(4) ?
S21 C21 C26 . . . 115.4(4) ?
C22 C21 C26 . . . 118.3(5) ?
C21 S21 O211 . . . 107.60(16) ?
C21 S21 O212 . . . 105.4(2) ?
C21 S21 O211 . . 4 107.60(16) ?
O211 S21 O212 . . . 110.59(14) ?
O211 S21 O211 . . 4 114.5(2) ?
O212 S21 O211 . . 4 110.59(14) ?
C21 C22 S22 . . . 124.4(4) ?
C21 C22 C23 . . . 119.7(4) ?
S22 C22 C23 . . . 115.9(3) ?
C22 S22 O221 . . . 106.69(14) ?
C22 S22 O222 . . . 106.5(2) ?
C22 S22 O221 . . 4 106.69(14) ?
O221 S22 O222 . . . 111.83(13) ?
O221 S22 O221 . . 4 112.8(2) ?
O222 S22 O221 . . 4 111.83(13) ?
C22 C23 C24 . . . 121.8(5) ?
C22 C23 H23 . . . 119.0 ?
C24 C23 H23 . . . 119.2 ?
C23 C24 C25 . . . 119.8(7) ?
C23 C24 H24 . . . 120.0 ?
C25 C24 H24 . . . 120.1 ?
C24 C25 C26 . . . 119.3(6) ?
C24 C25 H25 . . . 120.0 ?
C26 C25 H25 . . . 120.7 ?
C21 C26 C25 . . . 121.1(6) ?
C21 C26 H26 . . . 119.7 ?
C25 C26 H26 . . . 119.1 ?
Yb O01 H01a . . . 125.4 ?
Yb O01 H01b . . . 127.7 ?
H01a O01 H01b . . . 96.5 ?
Yb O02 H02a . . . 110.2 ?
Yb O02 H02b . . . 126.8 ?
H02a O02 H02b . . . 120.8 ?
Yb O03 H03a . . . 126.7 ?
Yb O03 H03b . . . 123.3 ?
H03a O03 H03b . . . 102.3 ?
Yb O04 H04a . . . 117.3 ?
Yb O04 H04b . . . 121.5 ?
H04a O04 H04b . . . 108.9 ?
Yb O05 H05a . . . 136.0 ?
Yb O05 H05b . . . 121.9 ?
H05a O05 H05b . . . 98.8 ?
Yb O06 H06a . . . 123.4 ?
Yb O06 H06b . . . 122.5 ?
H06a O06 H06b . . . 106.4 ?
H07a O07 H07b . . . 125.0 ?
H08a O08 H08b . . . 86.9 ?
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
Yb O111 . . 2.367(2) ?
Yb O121 . . 2.282(3) ?
Yb O01 . . 2.350(3) ?
Yb O02 . . 2.304(3) ?
Yb O03 . . 2.348(2) ?
Yb O04 . . 2.271(3) ?
Yb O05 . . 2.321(3) ?
Yb O06 . . 2.324(3) ?
C11 S11 . . 1.787(3) ?
C11 C12 . . 1.419(4) ?
C11 C16 . . 1.390(5) ?
S11 O111 . . 1.461(2) ?
S11 O112 . . 1.459(3) ?
S11 O113 . . 1.459(3) ?
C12 S12 . . 1.790(3) ?
C12 C13 . . 1.371(5) ?
S12 O121 . . 1.471(2) ?
S12 O122 . . 1.444(3) ?
S12 O123 . . 1.458(3) ?
C13 C14 . . 1.400(6) ?
C13 H13 . . .955 ?
C14 C15 . . 1.381(6) ?
C14 H14 . . .955 ?
C15 C16 . . 1.408(6) ?
C15 H15 . . .952 ?
C16 H16 . . .954 ?
C21 S21 . . 1.783(6) ?
C21 C22 . . 1.412(6) ?
C21 C26 . . 1.407(7) ?
S21 O211 . . 1.457(3) ?
S21 O212 . . 1.471(3) ?
S21 O211 . 4 1.457(3) ?
C22 S22 . . 1.778(4) ?
C22 C23 . . 1.385(9) ?
S22 O221 . . 1.452(3) ?
S22 O222 . . 1.462(4) ?
S22 O221 . 4 1.452(3) ?
C23 C24 . . 1.377(8) ?
C23 H23 . . .957 ?
C24 C25 . . 1.395(10) ?
C24 H24 . . .954 ?
C25 C26 . . 1.400(12) ?
C25 H25 . . .953 ?
C26 H26 . . .955 ?
O01 H01a . . .832 ?
O01 H01b . . .769 ?
O02 H02a . . .809 ?
O02 H02b . . .778 ?
O03 H03a . . 1.016 ?
O03 H03b . . .818 ?
O04 H04a . . .826 ?
O04 H04b . . .840 ?
O05 H05a . . .899 ?
O05 H05b . . .869 ?
O06 H06a . . .810 ?
O06 H06b . . .912 ?
O07 H07a . . 1.110 ?
O07 H07b . . .815 ?
O08 H08a . . .868 ?
O08 H08b . . .708 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349065
