#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/09/4000979.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_4000979
loop_
_publ_author_name
'Gándara, Felipe'
'Puebla, Enrique Gutiérrez'
'Iglesias, Marta'
'Proserpio, Davide M.'
'Snejko, Natalia'
'Monge, M. Ángeles'
_publ_section_title
;
 Controlling the Structure of Arenedisulfonates toward Catalytically
 Active Materials
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              655
_journal_paper_doi               10.1021/cm8029517
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C14 H24 O22 S2 Yb4'
_chemical_formula_sum            'C14 H24 O22 S2 Yb4'
_chemical_formula_weight         1300.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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            4
_cell_length_a                   12.5401(6)
_cell_length_b                   35.6519(19)
_cell_length_c                   7.0347(4)
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.07
_cell_measurement_theta_min      2.36
_cell_volume                     3145.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    12.000
_exptl_absorpt_correction_T_max  0.5329
_exptl_absorpt_correction_T_min  0.1976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.526
_refine_diff_density_min         -7.978
_refine_diff_density_rms         0.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.131
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1419P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                2010
_reflns_number_total             2606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8029517_si_001.cif
_cod_data_source_block           LRH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Ibam
_cod_database_code               4000979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, 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
C1 C 0.1739(17) 0.4159(6) 0.5000 0.029(4) Uani 1 2 d SU
C2 C 0.0730(17) 0.4243(6) 0.5000 0.032(4) Uani 1 2 d SU
H2 H 0.0227 0.4052 0.5000 0.038 Uiso 1 2 calc SR
C3 C 0.0397(17) 0.4607(5) 0.5000 0.028(4) Uani 1 2 d SU
C4 C 0.1111(16) 0.4902(6) 0.5000 0.031(4) Uani 1 2 d SU
C5 C 0.2229(18) 0.4818(7) 0.5000 0.041(5) Uani 1 2 d SU
H5 H 0.2729 0.5010 0.5000 0.050 Uiso 1 2 calc SR
C6 C 0.2560(19) 0.4443(7) 0.5000 0.046(6) Uani 1 2 d SU
H6 H 0.3279 0.4379 0.5000 0.056 Uiso 1 2 calc SR
C7 C -0.0753(17) 0.4700(6) 0.5000 0.033(4) Uani 1 2 d S
O1 O 0.4684(9) 0.2210(3) 0.5000 0.0133(10) Uani 1 2 d S
O2 O 0.1008(9) 0.2105(3) 0.5000 0.0133(10) Uani 1 2 d S
O3 O 0.1685(6) 0.2711(2) 0.2976(11) 0.0133(10) Uani 1 1 d .
O4 O 0.1166(9) 0.2169(3) 0.0000 0.0133(10) Uani 1 2 d S
O5 O 0.2915(11) 0.1673(4) 0.5000 0.025(3) Uani 1 2 d S
O6 O 0.0000 0.1608(7) 0.2500 0.061(6) Uani 1 2 d S
O7 O 0.1298(14) 0.3446(5) 0.5000 0.068(6) Uani 1 2 d S
O8 O 0.2897(11) 0.3653(4) 0.3285(19) 0.059(4) Uani 1 1 d .
O9 O -0.1438(15) 0.4455(5) 0.5000 0.050(5) Uani 1 2 d S
S1 S 0.2223(4) 0.36909(15) 0.5000 0.0332(12) Uani 1 2 d S
Yb1 Yb 0.26944(5) 0.23371(2) 0.5000 0.0112(2) Uani 1 2 d S
Yb2 Yb 0.0000 0.23892(2) 0.2500 0.0174(2) Uani 1 2 d S
H11 H 0.5416 0.2212 0.5000 0.020 Uiso 1 2 d S
H31 H 0.1712 0.2979 0.2632 0.026 Uiso 1 1 d .
H51 H 0.2698 0.1542 0.4075 0.018 Uiso 1 1 d .
H61 H -0.0458 0.1470 0.3060 0.028 Uiso 1 1 d .
H21 H 0.1083 0.1868 0.5000 0.014 Uiso 1 2 d S
H41 H 0.0736 0.1985 0.0000 0.025 Uiso 1 2 d S
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'
Yb Yb -0.3850 5.5486 '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
C2 C1 C6 122(2) . .
C2 C1 S1 123.3(18) . .
C6 C1 S1 114.5(16) . .
C1 C2 C3 121(2) . .
C1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C2 C3 C4 122(2) . .
C2 C3 C7 121(2) . .
C4 C3 C7 117.4(17) . .
C3 C4 C5 118.2(19) . .
C3 C4 C7 122.1(18) . 9_566
C5 C4 C7 120(2) . 9_566
C6 C5 C4 119(2) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C5 C6 C1 117(2) . .
C5 C6 H6 121.4 . .
C1 C6 H6 121.4 . .
O9 C7 C3 121.6(19) . .
O9 C7 C4 118(2) . 9_566
C3 C7 C4 120.5(18) . 9_566
Yb2 O1 Yb2 99.8(4) 6 13
Yb2 O1 Yb1 93.4(3) 6 .
Yb2 O1 Yb1 93.4(3) 13 .
Yb2 O1 H11 79.8 6 .
Yb2 O1 H11 79.8 13 .
Yb1 O1 H11 169.4 . .
Yb1 O2 Yb2 109.8(3) . 10_556
Yb1 O2 Yb2 109.8(3) . .
Yb2 O2 Yb2 94.7(4) 10_556 .
Yb1 O2 H21 105.0 . .
Yb2 O2 H21 118.6 10_556 .
Yb2 O2 H21 118.6 . .
Yb1 O3 Yb1 109.9(3) 13 .
Yb1 O3 Yb2 97.9(3) 13 .
Yb1 O3 Yb2 106.7(3) . .
Yb1 O3 H31 80.4 13 .
Yb1 O3 H31 133.4 . .
Yb2 O3 H31 117.0 . .
Yb1 O4 Yb2 97.4(3) 13 10
Yb1 O4 Yb2 97.4(3) 13 .
Yb2 O4 Yb2 93.3(4) 10 .
Yb1 O4 H41 179.5 13 .
Yb2 O4 H41 82.3 10 .
Yb2 O4 H41 82.3 . .
Yb1 O5 H51 120.7 . .
Yb2 O6 H61 125.4 . .
O7 S1 O8 113.6(7) . 10_556
O7 S1 O8 113.6(7) . .
O8 S1 O8 109.3(12) 10_556 .
O7 S1 C1 107.0(10) . .
O8 S1 C1 106.4(7) 10_556 .
O8 S1 C1 106.4(7) . .
O3 Yb1 O3 138.3(4) 6 13
O3 Yb1 O4 80.8(2) 6 13
O3 Yb1 O4 80.8(2) 13 13
O3 Yb1 O2 107.2(2) 6 .
O3 Yb1 O2 107.2(2) 13 .
O4 Yb1 O2 150.4(4) 13 .
O3 Yb1 O3 143.6(2) 6 .
O3 Yb1 O3 70.1(3) 13 .
O4 Yb1 O3 84.1(3) 13 .
O2 Yb1 O3 72.6(3) . .
O3 Yb1 O3 70.1(3) 6 10_556
O3 Yb1 O3 143.6(2) 13 10_556
O4 Yb1 O3 84.1(3) 13 10_556
O2 Yb1 O3 72.6(3) . 10_556
O3 Yb1 O3 75.5(4) . 10_556
O3 Yb1 O5 83.3(2) 6 .
O3 Yb1 O5 83.3(2) 13 .
O4 Yb1 O5 134.3(4) 13 .
O2 Yb1 O5 75.3(4) . .
O3 Yb1 O5 129.2(3) . .
O3 Yb1 O5 129.2(3) 10_556 .
O3 Yb1 O1 69.18(19) 6 .
O3 Yb1 O1 69.18(19) 13 .
O4 Yb1 O1 61.2(4) 13 .
O2 Yb1 O1 148.4(4) . .
O3 Yb1 O1 129.6(2) . .
O3 Yb1 O1 129.6(2) 10_556 .
O5 Yb1 O1 73.1(4) . .
O3 Yb1 Yb2 43.0(2) 6 6
O3 Yb1 Yb2 101.69(19) 13 6
O4 Yb1 Yb2 42.92(19) 13 6
O2 Yb1 Yb2 149.94(2) . 6
O3 Yb1 Yb2 126.4(2) . 6
O3 Yb1 Yb2 88.98(19) 10_556 6
O5 Yb1 Yb2 100.4(3) . 6
O1 Yb1 Yb2 40.68(17) . 6
O3 Yb1 Yb2 101.69(19) 6 13
O3 Yb1 Yb2 43.0(2) 13 13
O4 Yb1 Yb2 42.92(19) 13 13
O2 Yb1 Yb2 149.94(2) . 13
O3 Yb1 Yb2 88.98(19) . 13
O3 Yb1 Yb2 126.4(2) 10_556 13
O5 Yb1 Yb2 100.4(3) . 13
O1 Yb1 Yb2 40.68(17) . 13
Yb2 Yb1 Yb2 59.911(12) 6 13
O3 Yb1 Yb1 35.82(19) 6 13_556
O3 Yb1 Yb1 161.6(2) 13 13_556
O4 Yb1 Yb1 80.83(9) 13 13_556
O2 Yb1 Yb1 89.52(9) . 13_556
O3 Yb1 Yb1 109.11(19) . 13_556
O3 Yb1 Yb1 34.32(19) 10_556 13_556
O5 Yb1 Yb1 108.90(4) . 13_556
O1 Yb1 Yb1 100.59(8) . 13_556
Yb2 Yb1 Yb1 63.312(15) 6 13_556
Yb2 Yb1 Yb1 119.41(3) 13 13_556
O3 Yb1 Yb1 161.6(2) 6 13
O3 Yb1 Yb1 35.82(19) 13 13
O4 Yb1 Yb1 80.83(8) 13 13
O2 Yb1 Yb1 89.52(9) . 13
O3 Yb1 Yb1 34.32(19) . 13
O3 Yb1 Yb1 109.11(19) 10_556 13
O5 Yb1 Yb1 108.90(4) . 13
O1 Yb1 Yb1 100.59(8) . 13
Yb2 Yb1 Yb1 119.41(3) 6 13
Yb2 Yb1 Yb1 63.312(15) 13 13
Yb1 Yb1 Yb1 140.59(4) 13_556 13
O3 Yb1 H21 102.7 6 .
O3 Yb1 H21 102.7 13 .
O4 Yb1 H21 168.7 13 .
O2 Yb1 H21 18.3 . .
O3 Yb1 H21 86.9 . .
O3 Yb1 H21 86.9 10_556 .
O5 Yb1 H21 57.0 . .
O1 Yb1 H21 130.1 . .
Yb2 Yb1 H21 144.0 6 .
Yb2 Yb1 H21 144.0 13 .
Yb1 Yb1 H21 95.6 13_556 .
Yb1 Yb1 H21 95.6 13 .
O1 Yb2 O1 103.2(5) 11_565 13
O1 Yb2 O2 137.3(4) 11_565 7_445
O1 Yb2 O2 78.0(3) 13 7_445
O1 Yb2 O2 78.0(3) 11_565 .
O1 Yb2 O2 137.3(4) 13 .
O2 Yb2 O2 129.9(5) 7_445 .
O1 Yb2 O4 149.6(4) 11_565 .
O1 Yb2 O4 62.7(3) 13 .
O2 Yb2 O4 69.3(3) 7_445 .
O2 Yb2 O4 94.5(3) . .
O1 Yb2 O4 62.7(3) 11_565 7_445
O1 Yb2 O4 149.6(4) 13 7_445
O2 Yb2 O4 94.5(3) 7_445 7_445
O2 Yb2 O4 69.3(3) . 7_445
O4 Yb2 O4 142.1(5) . 7_445
O1 Yb2 O3 75.6(3) 11_565 .
O1 Yb2 O3 70.3(3) 13 .
O2 Yb2 O3 139.6(3) 7_445 .
O2 Yb2 O3 68.8(3) . .
O4 Yb2 O3 74.2(3) . .
O4 Yb2 O3 125.4(3) 7_445 .
O1 Yb2 O3 70.3(3) 11_565 7_445
O1 Yb2 O3 75.6(3) 13 7_445
O2 Yb2 O3 68.8(3) 7_445 7_445
O2 Yb2 O3 139.6(3) . 7_445
O4 Yb2 O3 125.4(3) . 7_445
O4 Yb2 O3 74.2(3) 7_445 7_445
O3 Yb2 O3 123.6(4) . 7_445
O1 Yb2 O6 128.4(2) 11_565 .
O1 Yb2 O6 128.4(2) 13 .
O2 Yb2 O6 65.0(2) 7_445 .
O2 Yb2 O6 65.0(2) . .
O4 Yb2 O6 71.0(3) . .
O4 Yb2 O6 71.0(3) 7_445 .
O3 Yb2 O6 118.19(18) . .
O3 Yb2 O6 118.19(18) 7_445 .
O1 Yb2 Yb2 40.1(2) 11_565 10_556
O1 Yb2 Yb2 139.9(2) 13 10_556
O2 Yb2 Yb2 137.37(19) 7_445 10_556
O2 Yb2 Yb2 42.63(19) . 10_556
O4 Yb2 Yb2 136.65(18) . 10_556
O4 Yb2 Yb2 43.35(19) 7_445 10_556
O3 Yb2 Yb2 82.07(18) . 10_556
O3 Yb2 Yb2 97.93(18) 7_445 10_556
O6 Yb2 Yb2 90.0 . 10_556
O1 Yb2 Yb2 139.9(2) 11_565 10
O1 Yb2 Yb2 40.1(2) 13 10
O2 Yb2 Yb2 42.63(19) 7_445 10
O2 Yb2 Yb2 137.37(19) . 10
O4 Yb2 Yb2 43.35(18) . 10
O4 Yb2 Yb2 136.65(19) 7_445 10
O3 Yb2 Yb2 97.93(18) . 10
O3 Yb2 Yb2 82.07(18) 7_445 10
O6 Yb2 Yb2 90.0 . 10
Yb2 Yb2 Yb2 180.00(6) 10_556 10
O1 Yb2 Yb1 110.6(3) 11_565 13
O1 Yb2 Yb1 45.9(3) 13 13
O2 Yb2 Yb1 100.6(2) 7_445 13
O2 Yb2 Yb1 92.9(2) . 13
O4 Yb2 Yb1 39.7(3) . 13
O4 Yb2 Yb1 161.7(2) 7_445 13
O3 Yb2 Yb1 39.04(18) . 13
O3 Yb2 Yb1 120.99(18) 7_445 13
O6 Yb2 Yb1 106.087(19) . 13
Yb2 Yb2 Yb1 119.956(6) 10_556 13
Yb2 Yb2 Yb1 60.044(6) 10 13
O1 Yb2 H41 167.8 11_565 .
O1 Yb2 H41 75.6 13 .
O2 Yb2 H41 54.8 7_445 .
O2 Yb2 H41 94.6 . .
O4 Yb2 H41 20.0 . .
O4 Yb2 H41 123.9 7_445 .
O3 Yb2 H41 92.8 . .
O3 Yb2 H41 120.4 7_445 .
O6 Yb2 H41 54.1 . .
Yb2 Yb2 H41 135.8 10_556 .
Yb2 Yb2 H41 44.2 10 .
Yb1 Yb2 H41 59.7 13 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.30(3) .
C1 C6 1.44(3) .
C1 S1 1.78(2) .
C2 C3 1.36(3) .
C2 H2 0.9300 .
C3 C4 1.38(3) .
C3 C7 1.48(3) .
C4 C5 1.43(3) .
C4 C7 1.49(3) 9_566
C5 C6 1.40(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O9 1.22(3) .
C7 C4 1.49(3) 9_566
O1 Yb2 2.300(7) 6
O1 Yb2 2.300(7) 13
O1 Yb1 2.536(11) .
O1 H11 0.9180 .
O2 Yb1 2.271(11) .
O2 Yb2 2.390(7) 10_556
O2 Yb2 2.390(7) .
O2 H21 0.8517 .
O3 Yb1 2.240(8) 13
O3 Yb1 2.325(8) .
O3 Yb2 2.427(8) .
O3 H31 0.9865 .
O4 Yb1 2.269(11) 13
O4 Yb2 2.418(7) 10
O4 Yb2 2.418(7) .
O4 H41 0.8473 .
O5 Yb1 2.385(14) .
O5 H51 0.8445 .
O6 Yb2 2.78(2) .
O6 H61 0.8539 .
O7 S1 1.452(17) .
O8 S1 1.480(13) .
S1 O8 1.480(13) 10_556
Yb1 O3 2.240(8) 6
Yb1 O3 2.240(8) 13
Yb1 O4 2.269(11) 13
Yb1 O3 2.325(8) 10_556
Yb1 Yb2 3.5221(6) 6
Yb1 Yb2 3.5221(6) 13
Yb1 Yb1 3.7361(5) 13_556
Yb1 Yb1 3.7361(5) 13
Yb1 H21 2.6228 .
Yb2 O1 2.300(7) 11_565
Yb2 O1 2.300(7) 13
Yb2 O2 2.390(7) 7_445
Yb2 O4 2.418(7) 7_445
Yb2 O3 2.427(8) 7_445
Yb2 Yb2 3.5173(2) 10_556
Yb2 Yb2 3.5173(2) 10
Yb2 Yb1 3.5221(6) 13
Yb2 H41 2.4533 .
