#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052098.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_7052098
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 Ho O12 S2), C6 H4 O6 S2,4(H2 O)'
_chemical_formula_sum            'C18 H44 Ho2 O34 S6'
_chemical_formula_weight         1326.77
_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                 111.43(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.6971(15)
_cell_length_b                   34.283(7)
_cell_length_c                   8.5201(17)
_cell_measurement_temperature    123
_cell_volume                     2092.8(8)
_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      123
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max .98
_diffrn_measurement_device_type
;
Enraf Nonius 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  .023
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15611
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.16
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         1.298
_refine_diff_density_min         -1.148
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.451
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/(sig^2(F) + .0005F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .150
_refine_ls_wR_factor_ref         .035
_reflns_d_resolution_high        .757
_reflns_d_resolution_low         17.083
_reflns_Friedel_coverage         0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              44
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -11
_reflns_number_gt                4492
_reflns_number_total             5007
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b614681c.txt
_cod_data_source_block           rh215m
_cod_original_sg_symbol_Hall     -p_2yb
_cod_original_sg_symbol_H-M      P_1_21/m_1
_cod_database_code               7052098
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
Ho .664550(16) .116758(4) .450335(16) .00821(8) Uani ? ? 1.00000 ? ?
C11 .2444(4) .05492(9) .0530(4) .0135(12) Uani ? ? 1.00000 ? ?
S11 .23106(10) .10689(2) .05526(9) .0117(3) Uani ? ? 1.00000 ? ?
O111 .3887(3) .11981(5) .2026(3) .0135(10) Uani ? ? 1.00000 ? ?
O112 .2456(3) .12000(6) -.1026(3) .0177(11) Uani ? ? 1.00000 ? ?
O113 .0515(3) .11787(5) .0639(3) .0162(10) Uani ? ? 1.00000 ? ?
C12 .2668(4) .03092(8) .1925(4) .0131(12) Uani ? ? 1.00000 ? ?
S12 .28909(9) .04798(2) .39801(9) .0103(3) Uani ? ? 1.00000 ? ?
O121 .4756(3) .06569(6) .4671(3) .0126(9) Uani ? ? 1.00000 ? ?
O122 .2757(3) .01411(6) .4952(3) .0166(9) Uani ? ? 1.00000 ? ?
O123 .1414(3) .07621(6) .3778(3) .0161(9) Uani ? ? 1.00000 ? ?
C13 .2807(4) -.00918(9) .1773(4) .0166(13) Uani ? ? 1.00000 ? ?
C14 .2690(5) -.02556(9) .0239(4) .0220(15) Uani ? ? 1.00000 ? ?
C15 .2452(5) -.00206(10) -.1141(4) .0235(15) Uani ? ? 1.00000 ? ?
C16 .2341(4) .03816(10) -.0991(4) .0193(14) Uani ? ? 1.00000 ? ?
C21 .9862(6) .25000 -.0387(5) .0150(18) Uani ? ? 1.00000 ? ?
S21 .87839(13) .25000 .11642(13) .0127(4) Uani ? ? 1.00000 ? ?
O211 .7692(3) .21448(7) .0938(3) .0229(11) Uani ? ? 1.00000 ? ?
O212 1.0345(4) .25000 .2803(4) .0162(13) Uani ? ? 1.00000 ? ?
C22 .8902(5) .25000 -.2147(6) .0146(18) Uani ? ? 1.00000 ? ?
S22 .64302(13) .25000 -.31719(13) .0106(4) Uani ? ? 1.00000 ? ?
O221 .5751(3) .21452(6) -.2649(3) .0158(9) Uani ? ? 1.00000 ? ?
O222 .6052(4) .25000 -.4984(4) .0145(13) Uani ? ? 1.00000 ? ?
C23 .9913(6) .25000 -.3194(6) .024(2) Uani ? ? 1.00000 ? ?
C24 1.1853(7) .25000 -.2536(7) .037(3) Uani ? ? 1.00000 ? ?
C25 1.2791(7) .25000 -.0822(7) .037(3) Uani ? ? 1.00000 ? ?
C26 1.1794(6) .25000 .0250(6) .025(2) Uani ? ? 1.00000 ? ?
O01 .6642(3) .18119(6) .3462(3) .0162(9) Uani ? ? 1.00000 ? ?
O02 .7704(3) .10843(6) .2281(3) .0147(9) Uani ? ? 1.00000 ? ?
O03 .8579(3) .06020(6) .5110(3) .0148(9) Uani ? ? 1.00000 ? ?
O04 .4617(3) .15209(6) .5387(3) .0139(9) Uani ? ? 1.00000 ? ?
O05 .7538(3) .11128(6) .7440(3) .0181(10) Uani ? ? 1.00000 ? ?
O06 .9731(3) .13994(6) .5733(3) .0163(9) Uani ? ? 1.00000 ? ?
O07 .1135(3) .17080(6) .3473(3) .0169(9) Uani ? ? 1.00000 ? ?
O08 .5947(3) .14633(6) .9388(3) .0153(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 .70656 .19004 .26441 .02400 Uiso ? ? 1.00000 ? ?
H01b .63073 .20251 .39532 .02400 Uiso ? ? 1.00000 ? ?
H02a .70706 .12105 .12669 .02300 Uiso ? ? 1.00000 ? ?
H02b .88113 .09864 .22463 .02300 Uiso ? ? 1.00000 ? ?
H03a .95090 .05635 .46775 .02200 Uiso ? ? 1.00000 ? ?
H03b .81907 .03494 .51843 .02200 Uiso ? ? 1.00000 ? ?
H04a .35070 .16069 .45785 .02100 Uiso ? ? 1.00000 ? ?
H04b .50419 .17337 .60939 .02100 Uiso ? ? 1.00000 ? ?
H05a .86640 .10932 .83401 .02700 Uiso ? ? 1.00000 ? ?
H05b .67724 .12174 .79539 .02700 Uiso ? ? 1.00000 ? ?
H06a 1.02979 .14813 .49974 .02400 Uiso ? ? 1.00000 ? ?
H06b 1.07366 .13603 .67340 .02400 Uiso ? ? 1.00000 ? ?
H07a .07238 .15719 .24611 .02500 Uiso ? ? 1.00000 ? ?
H07b .08233 .19675 .32186 .02500 Uiso ? ? 1.00000 ? ?
H08a .46562 .14400 .89504 .02300 Uiso ? ? 1.00000 ? ?
H08b .61435 .17295 .93930 .02300 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'
Ho ? 0 4 -.666 4.678 '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 Ho O121 . . . 73.25(7) ?
O111 Ho O01 . . . 75.54(7) ?
O111 Ho O02 . . . 75.51(8) ?
O111 Ho O03 . . . 120.71(7) ?
O111 Ho O04 . . . 77.08(8) ?
O111 Ho O05 . . . 139.92(9) ?
O111 Ho O06 . . . 143.58(8) ?
O121 Ho O01 . . . 144.11(7) ?
O121 Ho O02 . . . 111.77(8) ?
O121 Ho O03 . . . 74.20(7) ?
O121 Ho O04 . . . 82.04(8) ?
O121 Ho O05 . . . 79.58(7) ?
O121 Ho O06 . . . 141.45(7) ?
O01 Ho O02 . . . 76.39(8) ?
O01 Ho O03 . . . 138.74(8) ?
O01 Ho O04 . . . 74.08(8) ?
O01 Ho O05 . . . 115.56(7) ?
O01 Ho O06 . . . 73.52(7) ?
O02 Ho O03 . . . 72.63(8) ?
O02 Ho O04 . . . 143.71(7) ?
O02 Ho O05 . . . 143.24(8) ?
O02 Ho O06 . . . 78.94(8) ?
O03 Ho O04 . . . 143.04(8) ?
O03 Ho O05 . . . 77.71(8) ?
O03 Ho O06 . . . 74.33(7) ?
O04 Ho O05 . . . 70.35(8) ?
O04 Ho O06 . . . 111.71(7) ?
O05 Ho O06 . . . 72.44(8) ?
S11 C11 C12 . . . 124.4(2) ?
S11 C11 C16 . . . 116.0(2) ?
C12 C11 C16 . . . 119.6(3) ?
C11 S11 O111 . . . 106.22(12) ?
C11 S11 O112 . . . 105.84(15) ?
C11 S11 O113 . . . 108.49(14) ?
O111 S11 O112 . . . 112.29(14) ?
O111 S11 O113 . . . 112.52(15) ?
O112 S11 O113 . . . 111.07(14) ?
Ho O111 S11 . . . 159.75(12) ?
C11 C12 S12 . . . 125.0(2) ?
C11 C12 C13 . . . 119.4(3) ?
S12 C12 C13 . . . 115.5(2) ?
C12 S12 O121 . . . 104.89(14) ?
C12 S12 O122 . . . 107.14(14) ?
C12 S12 O123 . . . 108.05(13) ?
O121 S12 O122 . . . 111.37(11) ?
O121 S12 O123 . . . 112.29(12) ?
O122 S12 O123 . . . 112.60(15) ?
Ho O121 S12 . . . 146.32(12) ?
C12 C13 C14 . . . 120.3(3) ?
C12 C13 H13 . . . 120.2 ?
C14 C13 H13 . . . 119.4 ?
C13 C14 C15 . . . 120.4(3) ?
C13 C14 H14 . . . 120.0 ?
C15 C14 H14 . . . 119.6 ?
C14 C15 C16 . . . 119.6(3) ?
C14 C15 H15 . . . 119.5 ?
C16 C15 H15 . . . 120.9 ?
C11 C16 C15 . . . 120.7(3) ?
C11 C16 H16 . . . 119.6 ?
C15 C16 H16 . . . 119.7 ?
S21 C21 C22 . . . 125.3(3) ?
S21 C21 C26 . . . 115.4(3) ?
C22 C21 C26 . . . 119.2(5) ?
C21 S21 O211 . . . 107.58(13) ?
C21 S21 O212 . . . 105.1(2) ?
C21 S21 O211 . . 4 107.58(13) ?
O211 S21 O212 . . . 111.00(11) ?
O211 S21 O211 . . 4 114.05(15) ?
O212 S21 O211 . . 4 111.00(11) ?
C21 C22 S22 . . . 125.0(4) ?
C21 C22 C23 . . . 119.1(4) ?
S22 C22 C23 . . . 115.9(3) ?
C22 S22 O221 . . . 106.78(12) ?
C22 S22 O222 . . . 106.4(2) ?
C22 S22 O221 . . 4 106.78(12) ?
O221 S22 O222 . . . 111.57(11) ?
O221 S22 O221 . . 4 113.25(16) ?
O222 S22 O221 . . 4 111.57(11) ?
C22 C23 C24 . . . 121.0(4) ?
C22 C23 H23 . . . 118.7 ?
C24 C23 H23 . . . 120.4 ?
C23 C24 C25 . . . 120.0(6) ?
C23 C24 H24 . . . 117.7 ?
C25 C24 H24 . . . 122.3 ?
C24 C25 C26 . . . 119.8(4) ?
C24 C25 H25 . . . 119.1 ?
C26 C25 H25 . . . 121.1 ?
C21 C26 C25 . . . 120.9(4) ?
C21 C26 H26 . . . 120.1 ?
C25 C26 H26 . . . 119.0 ?
Ho O01 H01a . . . 129.37 ?
Ho O01 H01b . . . 121.9 ?
H01a O01 H01b . . . 108.4 ?
Ho O02 H02a . . . 118.47 ?
Ho O02 H02b . . . 131.85 ?
H02a O02 H02b . . . 108.4 ?
Ho O03 H03a . . . 122.77 ?
Ho O03 H03b . . . 125.76 ?
H03a O03 H03b . . . 102.1 ?
Ho O04 H04a . . . 118.24 ?
Ho O04 H04b . . . 120.34 ?
H04a O04 H04b . . . 104.1 ?
Ho O05 H05a . . . 135.2 ?
Ho O05 H05b . . . 118.99 ?
H05a O05 H05b . . . 101.6 ?
Ho O06 H06a . . . 116.62 ?
Ho O06 H06b . . . 136.6 ?
H06a O06 H06b . . . 103.0 ?
H07a O07 H07b . . . 107.1 ?
H08a O08 H08b . . . 103.6 ?
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
Ho O111 . . 2.388(2) ?
Ho O121 . . 2.314(2) ?
Ho O01 . . 2.380(2) ?
Ho O02 . . 2.336(3) ?
Ho O03 . . 2.383(2) ?
Ho O04 . . 2.309(2) ?
Ho O05 . . 2.347(2) ?
Ho O06 . . 2.356(2) ?
C11 S11 . . 1.785(3) ?
C11 C12 . . 1.404(4) ?
C11 C16 . . 1.393(5) ?
S11 O111 . . 1.460(2) ?
S11 O112 . . 1.461(3) ?
S11 O113 . . 1.460(3) ?
C12 S12 . . 1.794(3) ?
C12 C13 . . 1.389(4) ?
S12 O121 . . 1.469(2) ?
S12 O122 . . 1.452(2) ?
S12 O123 . . 1.454(2) ?
C13 C14 . . 1.395(5) ?
C13 H13 . . .957 ?
C14 C15 . . 1.381(5) ?
C14 H14 . . .973 ?
C15 C16 . . 1.390(5) ?
C15 H15 . . .963 ?
C16 H16 . . .969 ?
C21 S21 . . 1.800(5) ?
C21 C22 . . 1.408(6) ?
C21 C26 . . 1.384(6) ?
S21 O211 . . 1.452(2) ?
S21 O212 . . 1.472(3) ?
S21 O211 . 4 1.452(2) ?
C22 S22 . . 1.780(4) ?
C22 C23 . . 1.382(8) ?
S22 O221 . . 1.457(2) ?
S22 O222 . . 1.463(3) ?
S22 O221 . 4 1.457(2) ?
C23 C24 . . 1.390(7) ?
C23 H23 . . .972 ?
C24 C25 . . 1.372(7) ?
C24 H24 . . .966 ?
C25 C26 . . 1.392(9) ?
C25 H25 . . .964 ?
C26 H26 . . .960 ?
O01 H01a . . .922 ?
O01 H01b . . .924 ?
O02 H02a . . .929 ?
O02 H02b . . .926 ?
O03 H03a . . .927 ?
O03 H03b . . .926 ?
O04 H04a . . .9283 ?
O04 H04b . . .926 ?
O05 H05a . . .927 ?
O05 H05b . . .925 ?
O06 H06a . . .928 ?
O06 H06b . . .9286 ?
O07 H07a . . .928 ?
O07 H07b . . .926 ?
O08 H08a . . .929 ?
O08 H08b . . .925 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349064
