#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052105.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_7052105
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 Lu O12 S2), C6 H4 O6 S2, 4(H2 O)'
_chemical_formula_sum            'C18 H44 Lu2 O34 S6'
_chemical_formula_weight         1346.85
_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                 111.6410(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.6640(7)
_cell_length_b                   34.161(3)
_cell_length_c                   8.5009(8)
_cell_measurement_reflns_used    8061
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.8
_cell_measurement_theta_min      2.3
_cell_volume                     2068.7(3)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        xtal
_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 .95
_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  .023
_diffrn_reflns_av_sigmaI/netI    .007
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19593
_diffrn_reflns_theta_full        28.4
_diffrn_reflns_theta_max         28.8
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.156
_exptl_absorpt_correction_T_max  .80
_exptl_absorpt_correction_T_min  .52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .3
_refine_diff_density_max         .733
_refine_diff_density_min         -1.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.298
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .025
_refine_ls_R_factor_gt           .025
_refine_ls_shift/su_max          .046
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/(sig^2(F) + .0001F^2)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .023
_refine_ls_wR_factor_ref         .023
_reflns_d_resolution_high        .733
_reflns_d_resolution_low         17.022
_reflns_Friedel_coverage         0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              45
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -11
_reflns_number_gt                5212
_reflns_number_total             5243
_reflns_threshold_expression     'F > 4.00 sig(F )'
_cod_data_source_file            b614681c.txt
_cod_data_source_block           rh281
_cod_original_sg_symbol_Hall     -p_2yb
_cod_original_sg_symbol_H-M      P_1_21/m_1
_cod_database_code               7052105
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
Lu .66189(2) .116820(7) .448840(10) .00802(6) Uani ? ? 1.00000 ? ?
C11 .2431(4) .05497(8) .0520(4) .0120(13) Uani ? ? 1.00000 ? ?
S11 .22866(10) .10707(2) .05505(9) .0116(3) Uani ? ? 1.00000 ? ?
O111 .3879(3) .12014(6) .2030(3) .0134(9) Uani ? ? 1.00000 ? ?
O112 .2421(3) .12042(6) -.1033(3) .0178(10) Uani ? ? 1.00000 ? ?
O113 .0483(3) .11779(6) .0640(3) .0166(10) Uani ? ? 1.00000 ? ?
C12 .2663(4) .03067(8) .1923(3) .0110(12) Uani ? ? 1.00000 ? ?
S12 .28960(10) .04809(2) .39827(9) .0100(3) Uani ? ? 1.00000 ? ?
O121 .4761(3) .06637(6) .4664(2) .0117(9) Uani ? ? 1.00000 ? ?
O122 .2798(3) .01415(6) .4962(3) .0159(10) Uani ? ? 1.00000 ? ?
O123 .1397(3) .07587(6) .3787(3) .0158(10) Uani ? ? 1.00000 ? ?
C13 .2794(5) -.00947(9) .1765(4) .0166(14) Uani ? ? 1.00000 ? ?
C14 .2682(5) -.02577(9) .0231(4) .0213(15) Uani ? ? 1.00000 ? ?
C15 .2442(5) -.00214(10) -.1148(4) .0243(16) Uani ? ? 1.00000 ? ?
C16 .2330(5) .03809(9) -.0995(4) .0184(14) Uani ? ? 1.00000 ? ?
C21 .9829(6) .25000 -.0390(5) .0146(19) Uani ? ? 1.00000 ? ?
S21 .87477(15) .25000 .11530(13) .0128(4) Uani ? ? 1.00000 ? ?
O211 .7650(3) .21424(7) .0923(3) .0222(11) Uani ? ? 1.00000 ? ?
O212 1.0319(4) .25000 .2798(3) .0169(14) Uani ? ? 1.00000 ? ?
C22 .8861(6) .25000 -.2170(5) .0142(19) Uani ? ? 1.00000 ? ?
S22 .63805(15) .25000 -.32000(13) .0105(4) Uani ? ? 1.00000 ? ?
O221 .5696(3) .21454(6) -.2676(3) .0153(10) Uani ? ? 1.00000 ? ?
O222 .6002(4) .25000 -.5018(3) .0142(13) Uani ? ? 1.00000 ? ?
C23 .9871(7) .25000 -.3217(6) .025(2) Uani ? ? 1.00000 ? ?
C24 1.1828(7) .25000 -.2545(7) .040(3) Uani ? ? 1.00000 ? ?
C25 1.2779(7) .25000 -.0830(7) .042(3) Uani ? ? 1.00000 ? ?
C26 1.1780(7) .25000 .0246(6) .028(2) Uani ? ? 1.00000 ? ?
O01 .6604(3) .18033(6) .3450(3) .0148(10) Uani ? ? 1.00000 ? ?
O02 .7641(3) .10838(6) .2288(3) .0147(9) Uani ? ? 1.00000 ? ?
O03 .8521(3) .06102(6) .5101(3) .0151(10) Uani ? ? 1.00000 ? ?
O04 .4615(3) .15141(6) .5344(2) .0142(9) Uani ? ? 1.00000 ? ?
O05 .7513(3) .11118(6) .7385(2) .0169(10) Uani ? ? 1.00000 ? ?
O06 .9658(3) .13984(6) .5700(3) .0172(10) Uani ? ? 1.00000 ? ?
O07 .1104(3) .17034(6) .3473(3) .0178(10) Uani ? ? 1.00000 ? ?
O08 .5929(3) .14548(6) .9371(3) .0156(9) Uani ? ? 1.00000 ? ?
H13 .29430 -.02609 .27363 .02000 Uiso ? ? 1.00000 ? ?
H14 .28037 -.05372 .01222 .02700 Uiso ? ? 1.00000 ? ?
H15 .24214 -.01344 -.21867 .03200 Uiso ? ? 1.00000 ? ?
H16 .21333 .05461 -.19669 .02400 Uiso ? ? 1.00000 ? ?
H23 .92285 .25000 -.44272 .03000 Uiso ? ? 1.00000 ? ?
H24 1.25039 .25000 -.32866 .05800 Uiso ? ? 1.00000 ? ?
H25 1.41133 .25000 -.03703 .04500 Uiso ? ? 1.00000 ? ?
H26 1.24564 .25000 .14448 .03600 Uiso ? ? 1.00000 ? ?
H01a .71431 .18918 .27128 .02300 Uiso ? ? 1.00000 ? ?
H01b .62617 .20240 .38874 .02300 Uiso ? ? 1.00000 ? ?
H02a .72052 .11964 .13847 .02400 Uiso ? ? 1.00000 ? ?
H02b .88214 .09909 .23895 .02400 Uiso ? ? 1.00000 ? ?
H03a .94318 .05843 .48890 .02300 Uiso ? ? 1.00000 ? ?
H03b .81012 .03533 .50804 .02300 Uiso ? ? 1.00000 ? ?
H04a .34606 .16086 .46498 .02000 Uiso ? ? 1.00000 ? ?
H04b .50155 .17035 .59643 .02000 Uiso ? ? 1.00000 ? ?
H05a .86400 .11057 .83767 .02600 Uiso ? ? 1.00000 ? ?
H05b .65362 .11391 .78584 .02700 Uiso ? ? 1.00000 ? ?
H06a 1.00008 .14996 .49915 .02400 Uiso ? ? 1.00000 ? ?
H06b 1.06948 .13625 .65243 .02400 Uiso ? ? 1.00000 ? ?
H07a .08337 .16100 .25690 .02300 Uiso ? ? 1.00000 ? ?
H07b .09662 .19327 .32329 .02300 Uiso ? ? 1.00000 ? ?
H08a .46842 .14155 .90902 .02300 Uiso ? ? 1.00000 ? ?
H08b .61211 .16636 .92506 .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'
Lu ? 0 4 -.988 5.858 '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 Lu O121 . . . 73.74(7) ?
O111 Lu O01 . . . 75.05(7) ?
O111 Lu O02 . . . 75.16(8) ?
O111 Lu O03 . . . 120.99(7) ?
O111 Lu O04 . . . 76.77(7) ?
O111 Lu O05 . . . 140.10(8) ?
O111 Lu O06 . . . 143.26(8) ?
O121 Lu O01 . . . 144.15(7) ?
O121 Lu O02 . . . 111.59(7) ?
O121 Lu O03 . . . 73.85(7) ?
O121 Lu O04 . . . 81.89(8) ?
O121 Lu O05 . . . 79.25(7) ?
O121 Lu O06 . . . 141.37(7) ?
O01 Lu O02 . . . 76.41(8) ?
O01 Lu O03 . . . 139.06(8) ?
O01 Lu O04 . . . 74.17(8) ?
O01 Lu O05 . . . 115.99(7) ?
O01 Lu O06 . . . 73.54(7) ?
O02 Lu O03 . . . 72.97(8) ?
O02 Lu O04 . . . 143.51(7) ?
O02 Lu O05 . . . 143.33(7) ?
O02 Lu O06 . . . 79.35(8) ?
O03 Lu O04 . . . 142.78(8) ?
O03 Lu O05 . . . 77.23(8) ?
O03 Lu O06 . . . 74.63(7) ?
O04 Lu O05 . . . 70.73(7) ?
O04 Lu O06 . . . 111.82(8) ?
O05 Lu O06 . . . 72.47(8) ?
S11 C11 C12 . . . 124.4(2) ?
S11 C11 C16 . . . 116.5(2) ?
C12 C11 C16 . . . 119.2(3) ?
C11 S11 O111 . . . 106.29(12) ?
C11 S11 O112 . . . 105.81(14) ?
C11 S11 O113 . . . 108.42(14) ?
O111 S11 O112 . . . 112.18(13) ?
O111 S11 O113 . . . 112.64(13) ?
O112 S11 O113 . . . 111.08(13) ?
Lu O111 S11 . . . 159.42(13) ?
C11 C12 S12 . . . 124.5(2) ?
C11 C12 C13 . . . 119.5(3) ?
S12 C12 C13 . . . 116.0(2) ?
C12 S12 O121 . . . 104.96(14) ?
C12 S12 O122 . . . 106.76(13) ?
C12 S12 O123 . . . 108.35(12) ?
O121 S12 O122 . . . 111.33(11) ?
O121 S12 O123 . . . 112.40(12) ?
O122 S12 O123 . . . 112.54(15) ?
Lu O121 S12 . . . 146.89(11) ?
C12 C13 C14 . . . 120.4(3) ?
C12 C13 H13 . . . 119.0 ?
C14 C13 H13 . . . 120.6 ?
C13 C14 C15 . . . 120.4(3) ?
C13 C14 H14 . . . 120.7 ?
C15 C14 H14 . . . 118.9 ?
C14 C15 C16 . . . 119.6(3) ?
C14 C15 H15 . . . 119.9 ?
C16 C15 H15 . . . 120.3 ?
C11 C16 C15 . . . 121.0(3) ?
C11 C16 H16 . . . 119.3 ?
C15 C16 H16 . . . 119.7 ?
S21 C21 C22 . . . 125.5(4) ?
S21 C21 C26 . . . 115.9(3) ?
C22 C21 C26 . . . 118.6(5) ?
C21 S21 O211 . . . 107.61(13) ?
C21 S21 O212 . . . 105.0(2) ?
C21 S21 O211 . . 4 107.61(13) ?
O211 S21 O212 . . . 110.96(11) ?
O211 S21 O211 . . 4 114.18(15) ?
O212 S21 O211 . . 4 110.96(11) ?
C21 C22 S22 . . . 124.7(4) ?
C21 C22 C23 . . . 119.4(4) ?
S22 C22 C23 . . . 115.8(3) ?
C22 S22 O221 . . . 106.89(12) ?
C22 S22 O222 . . . 106.3(2) ?
C22 S22 O221 . . 4 106.89(12) ?
O221 S22 O222 . . . 111.72(10) ?
O221 S22 O221 . . 4 112.89(16) ?
O222 S22 O221 . . 4 111.72(10) ?
C22 C23 C24 . . . 120.7(4) ?
C22 C23 H23 . . . 120.1 ?
C24 C23 H23 . . . 119.1 ?
C23 C24 C25 . . . 120.4(6) ?
C23 C24 H24 . . . 119.7 ?
C25 C24 H24 . . . 119.9 ?
C24 C25 C26 . . . 119.6(5) ?
C24 C25 H25 . . . 120.5 ?
C26 C25 H25 . . . 119.9 ?
C21 C26 C25 . . . 121.2(4) ?
C21 C26 H26 . . . 119.7 ?
C25 C26 H26 . . . 119.1 ?
Lu O01 H01a . . . 128.35 ?
Lu O01 H01b . . . 124.69 ?
H01a O01 H01b . . . 105.8 ?
Lu O02 H02a . . . 124.4 ?
Lu O02 H02b . . . 125.31 ?
H02a O02 H02b . . . 107.2 ?
Lu O03 H03a . . . 124.96 ?
Lu O03 H03b . . . 125.49 ?
H03a O03 H03b . . . 102.6 ?
Lu O04 H04a . . . 125.66 ?
Lu O04 H04b . . . 118.85 ?
H04a O04 H04b . . . 100.3 ?
Lu O05 H05a . . . 139.2 ?
Lu O05 H05b . . . 117.45 ?
H05a O05 H05b . . . 102.6 ?
Lu O06 H06a . . . 111.14 ?
Lu O06 H06b . . . 143.0 ?
H06a O06 H06b . . . 102.2 ?
H07a O07 H07b . . . 100.6 ?
H08a O08 H08b . . . 110.5 ?
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
Lu O111 . . 2.3564(17) ?
Lu O121 . . 2.276(2) ?
Lu O01 . . 2.341(2) ?
Lu O02 . . 2.297(2) ?
Lu O03 . . 2.339(2) ?
Lu O04 . . 2.260(2) ?
Lu O05 . . 2.307(2) ?
Lu O06 . . 2.310(2) ?
C11 S11 . . 1.784(3) ?
C11 C12 . . 1.409(4) ?
C11 C16 . . 1.387(5) ?
S11 O111 . . 1.4624(18) ?
S11 O112 . . 1.460(2) ?
S11 O113 . . 1.459(3) ?
C12 S12 . . 1.795(3) ?
C12 C13 . . 1.385(4) ?
S12 O121 . . 1.469(2) ?
S12 O122 . . 1.445(2) ?
S12 O123 . . 1.452(2) ?
C13 C14 . . 1.391(5) ?
C13 H13 . . .974 ?
C14 C15 . . 1.379(5) ?
C14 H14 . . .967 ?
C15 C16 . . 1.386(5) ?
C15 H15 . . .959 ?
C16 H16 . . .965 ?
C21 S21 . . 1.791(6) ?
C21 C22 . . 1.418(6) ?
C21 C26 . . 1.390(6) ?
S21 O211 . . 1.455(2) ?
S21 O212 . . 1.471(3) ?
S21 O211 . 4 1.455(2) ?
C22 S22 . . 1.776(4) ?
C22 C23 . . 1.378(8) ?
S22 O221 . . 1.454(2) ?
S22 O222 . . 1.464(3) ?
S22 O221 . 4 1.454(2) ?
C23 C24 . . 1.394(7) ?
C23 H23 . . .963 ?
C24 C25 . . 1.369(7) ?
C24 H24 . . .952 ?
C25 C26 . . 1.393(9) ?
C25 H25 . . .950 ?
C26 H26 . . .958 ?
O01 H01a . . .920 ?
O01 H01b . . .920 ?
O02 H02a . . .812 ?
O02 H02b . . .932 ?
O03 H03a . . .788 ?
O03 H03b . . .933 ?
O04 H04a . . .9220 ?
O04 H04b . . .820 ?
O05 H05a . . .9594 ?
O05 H05b . . .977 ?
O06 H06a . . .817 ?
O06 H06b . . .8525 ?
O07 H07a . . .786 ?
O07 H07b . . .807 ?
O08 H08a . . .904 ?
O08 H08b . . .743 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349070
