#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203025.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_7203025
loop_
_publ_author_name
'Deacon, Glen B.'
'Hein, Stefanie'
'Junk, Peter C.'
'Jüstel, Thomas'
'Lee, Winnie'
'Turner, David R.'
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part II.
 Yttrium and terbium
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1110
_journal_paper_doi               10.1039/b708589c
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         C23H21O7S1Y1
_chemical_formula_sum            'C23 H21 O7 S Y'
_chemical_formula_weight         530.37
_chemical_name_common            '[Y(BA)3(DMSO)]n'
_chemical_name_systematic
;
poly[tris(benzoato)(dimethylsulphoxide)yttrium(III)]
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2733(12)
_cell_length_b                   22.2733(12)
_cell_length_c                   8.9917(3)
_cell_measurement_temperature    123(2)
_cell_volume                     4460.8(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36895
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  0.7020
_exptl_absorpt_correction_T_min  0.4372
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0257P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                3597
_reflns_number_total             5114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708589c.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P42/n
_cod_original_formula_sum        C23H21O7S1Y1
_cod_database_code               7203025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y -0.004486(17) 0.471475(16) 0.22475(3) 0.01070(9) Uani 1 1 d . . .
O1 O -0.05960(11) 0.47083(13) 0.4376(3) 0.0168(6) Uani 1 1 d . . .
C1 C -0.09504(15) 0.5034(2) 0.5114(4) 0.0139(8) Uani 1 1 d U . .
S1A S 0.03188(9) 0.33005(8) 0.38514(18) 0.0202(6) Uani 0.576(3) 1 d P A 1
S1B S -0.02522(14) 0.33797(12) 0.4290(3) 0.0265(9) Uani 0.424(3) 1 d P A 2
O2 O -0.07847(11) 0.53648(12) 0.6190(3) 0.0163(6) Uani 1 1 d . . .
C2 C -0.16078(15) 0.5017(2) 0.4774(4) 0.0136(8) Uani 1 1 d U . .
O3 O -0.07296(13) 0.43131(13) 0.0641(3) 0.0162(7) Uani 1 1 d . . .
C3 C -0.18319(18) 0.45864(19) 0.3781(4) 0.0217(11) Uani 1 1 d . . .
H3 H -0.1567 0.4317 0.3293 0.026 Uiso 1 1 calc R . .
O4 O -0.05105(11) 0.44301(12) -0.1781(3) 0.0179(7) Uani 1 1 d . . .
C4 C -0.2443(2) 0.4558(2) 0.3520(5) 0.0336(13) Uani 1 1 d . . .
H4 H -0.2597 0.4266 0.2851 0.040 Uiso 1 1 calc R . .
O5 O 0.05795(12) 0.44018(13) 0.0437(3) 0.0172(7) Uani 1 1 d . . .
C5 C -0.28288(18) 0.4945(3) 0.4211(4) 0.0336(12) Uani 1 1 d . . .
H5 H -0.3248 0.4916 0.4035 0.040 Uiso 1 1 calc R . .
O6 O 0.07711(11) 0.45296(12) -0.1959(3) 0.0151(6) Uani 1 1 d . . .
C6 C -0.2608(2) 0.5377(2) 0.5164(4) 0.0334(13) Uani 1 1 d . . .
H6 H -0.2875 0.5655 0.5617 0.040 Uiso 1 1 calc R . .
O7 O -0.00501(13) 0.37007(11) 0.2892(3) 0.0201(6) Uani 1 1 d . . .
C7 C -0.19934(19) 0.5407(2) 0.5466(4) 0.0252(11) Uani 1 1 d . . .
H7 H -0.1844 0.5697 0.6147 0.030 Uiso 1 1 calc R . .
C8 C -0.08263(18) 0.42311(17) -0.0738(4) 0.0105(9) Uani 1 1 d . . .
C9 C -0.13797(17) 0.38727(18) -0.1109(4) 0.0122(9) Uani 1 1 d . . .
C10 C -0.15762(17) 0.38329(16) -0.2569(4) 0.0152(9) Uani 1 1 d . . .
H10 H -0.1342 0.4004 -0.3343 0.018 Uiso 1 1 calc R . .
C11 C -0.21090(19) 0.35479(17) -0.2907(4) 0.0198(10) Uani 1 1 d . . .
H11 H -0.2245 0.3534 -0.3908 0.024 Uiso 1 1 calc R . .
C12 C -0.24458(19) 0.32825(18) -0.1790(5) 0.0249(11) Uani 1 1 d . . .
H12 H -0.2814 0.3089 -0.2020 0.030 Uiso 1 1 calc R . .
C13 C -0.2239(2) 0.3302(2) -0.0317(5) 0.0260(11) Uani 1 1 d . . .
H13 H -0.2460 0.3112 0.0454 0.031 Uiso 1 1 calc R . .
C14 C -0.17147(18) 0.36003(18) -0.0002(4) 0.0175(9) Uani 1 1 d . . .
H14 H -0.1579 0.3620 0.0999 0.021 Uiso 1 1 calc R . .
C15 C 0.08968(18) 0.43268(18) -0.0698(4) 0.0137(10) Uani 1 1 d . . .
C16 C 0.14640(17) 0.39627(17) -0.0526(4) 0.0134(9) Uani 1 1 d . . .
C17 C 0.16168(18) 0.37194(18) 0.0847(4) 0.0183(9) Uani 1 1 d . . .
H17 H 0.1356 0.3768 0.1674 0.022 Uiso 1 1 calc R . .
C18 C 0.2150(2) 0.34057(19) 0.1007(5) 0.0273(11) Uani 1 1 d . . .
H18 H 0.2257 0.3241 0.1945 0.033 Uiso 1 1 calc R . .
C19 C 0.25236(19) 0.3333(2) -0.0198(5) 0.0296(12) Uani 1 1 d . . .
H19 H 0.2888 0.3118 -0.0081 0.035 Uiso 1 1 calc R . .
C20 C 0.23796(18) 0.35671(19) -0.1569(5) 0.0245(11) Uani 1 1 d . . .
H20 H 0.2641 0.3514 -0.2393 0.029 Uiso 1 1 calc R . .
C21 C 0.18459(18) 0.38814(17) -0.1726(4) 0.0186(10) Uani 1 1 d . . .
H21 H 0.1741 0.4043 -0.2669 0.022 Uiso 1 1 calc R . .
C22A C 0.0171(6) 0.3537(7) 0.5736(16) 0.015(3) Uani 0.576(3) 1 d PU A 1
H22A H 0.0364 0.3927 0.5916 0.022 Uiso 0.576(3) 1 calc PR A 1
H22B H 0.0333 0.3239 0.6431 0.022 Uiso 0.576(3) 1 calc PR A 1
H22C H -0.0263 0.3575 0.5886 0.022 Uiso 0.576(3) 1 calc PR A 1
C22B C 0.0339(8) 0.3536(11) 0.569(3) 0.025(5) Uani 0.424(3) 1 d PU A 2
H22D H 0.0305 0.3953 0.6026 0.038 Uiso 0.424(3) 1 calc PR A 2
H22E H 0.0735 0.3472 0.5241 0.038 Uiso 0.424(3) 1 calc PR A 2
H22F H 0.0289 0.3265 0.6539 0.038 Uiso 0.424(3) 1 calc PR A 2
C23A C -0.0069(6) 0.2623(5) 0.3936(15) 0.006(3) Uani 0.576(3) 1 d PU A 1
H23A H -0.0062 0.2430 0.2957 0.009 Uiso 0.576(3) 1 calc PR A 1
H23B H -0.0486 0.2699 0.4230 0.009 Uiso 0.576(3) 1 calc PR A 1
H23C H 0.0121 0.2359 0.4669 0.009 Uiso 0.576(3) 1 calc PR A 1
C23B C -0.0059(15) 0.2613(13) 0.413(3) 0.072(11) Uani 0.424(3) 1 d PU A 2
H23D H -0.0294 0.2430 0.3324 0.108 Uiso 0.424(3) 1 calc PR A 2
H23E H -0.0145 0.2407 0.5065 0.108 Uiso 0.424(3) 1 calc PR A 2
H23F H 0.0370 0.2577 0.3898 0.108 Uiso 0.424(3) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Y1 O1 160.06(10) . . ?
O5 Y1 O3 80.44(9) . . ?
O1 Y1 O3 99.75(10) . . ?
O5 Y1 O4 78.06(10) . 5_565 ?
O1 Y1 O4 116.57(10) . 5_565 ?
O3 Y1 O4 124.47(9) . 5_565 ?
O5 Y1 O2 85.56(9) . 5_566 ?
O1 Y1 O2 85.42(9) . 5_566 ?
O3 Y1 O2 151.91(10) . 5_566 ?
O4 Y1 O2 75.36(9) 5_565 5_566 ?
O5 Y1 O7 83.28(10) . . ?
O1 Y1 O7 77.41(9) . . ?
O3 Y1 O7 76.96(9) . . ?
O4 Y1 O7 147.85(10) 5_565 . ?
O2 Y1 O7 77.30(10) 5_566 . ?
O5 Y1 O6 124.57(9) . 5_565 ?
O1 Y1 O6 74.07(9) . 5_565 ?
O3 Y1 O6 75.58(9) . 5_565 ?
O4 Y1 O6 75.99(9) 5_565 5_565 ?
O2 Y1 O6 131.89(9) 5_566 5_565 ?
O7 Y1 O6 135.90(10) . 5_565 ?
C1 O1 Y1 141.0(3) . . ?
O1 C1 O2 123.5(3) . . ?
O1 C1 C2 119.4(4) . . ?
O2 C1 C2 117.0(3) . . ?
O7 S1A C23A 105.7(5) . . ?
O7 S1A C22A 105.6(5) . . ?
C23A S1A C22A 97.0(6) . . ?
O7 S1B C23B 108.3(11) . . ?
O7 S1B C22B 105.3(7) . . ?
C23B S1B C22B 93.7(12) . . ?
C1 O2 Y1 130.2(3) . 5_566 ?
C7 C2 C3 120.0(4) . . ?
C7 C2 C1 120.3(4) . . ?
C3 C2 C1 119.7(4) . . ?
C8 O3 Y1 141.8(3) . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C8 O4 Y1 136.7(2) . 5_565 ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C15 O5 Y1 168.2(3) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C15 O6 Y1 120.8(2) . 5_565 ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
S1A O7 S1B 53.15(15) . . ?
S1A O7 Y1 136.19(17) . . ?
S1B O7 Y1 131.69(17) . . ?
C2 C7 C6 119.7(4) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O4 C8 O3 125.7(4) . . ?
O4 C8 C9 118.8(3) . . ?
O3 C8 C9 115.5(3) . . ?
C14 C9 C10 118.9(4) . . ?
C14 C9 C8 121.0(3) . . ?
C10 C9 C8 120.1(3) . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 121.5(4) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
O5 C15 O6 124.3(4) . . ?
O5 C15 C16 117.4(4) . . ?
O6 C15 C16 118.3(3) . . ?
C21 C16 C17 119.3(4) . . ?
C21 C16 C15 120.3(4) . . ?
C17 C16 C15 120.4(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 121.3(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C16 C21 C20 120.8(4) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
S1A C22A H22A 109.5 . . ?
S1A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
S1A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
S1B C22B H22D 109.5 . . ?
S1B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
S1B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
S1A C23A H23A 109.5 . . ?
S1A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
S1A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
S1B C23B H23D 109.5 . . ?
S1B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
S1B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O5 2.252(3) . ?
Y1 O1 2.273(2) . ?
Y1 O3 2.283(3) . ?
Y1 O4 2.310(3) 5_565 ?
Y1 O2 2.328(2) 5_566 ?
Y1 O7 2.332(2) . ?
Y1 O6 2.349(3) 5_565 ?
O1 C1 1.261(5) . ?
C1 O2 1.270(5) . ?
C1 C2 1.496(5) . ?
S1A O7 1.488(3) . ?
S1A C23A 1.741(13) . ?
S1A C22A 1.805(15) . ?
S1B O7 1.514(4) . ?
S1B C23B 1.77(3) . ?
S1B C22B 1.85(2) . ?
O2 Y1 2.328(2) 5_566 ?
C2 C7 1.371(6) . ?
C2 C3 1.403(6) . ?
O3 C8 1.272(4) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
O4 C8 1.253(4) . ?
O4 Y1 2.310(3) 5_565 ?
C4 C5 1.366(6) . ?
C4 H4 0.9500 . ?
O5 C15 1.253(4) . ?
C5 C6 1.379(6) . ?
C5 H5 0.9500 . ?
O6 C15 1.252(4) . ?
O6 Y1 2.349(3) 5_565 ?
C6 C7 1.398(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.506(5) . ?
C9 C14 1.384(5) . ?
C9 C10 1.386(5) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.509(5) . ?
C16 C21 1.386(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
