#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180341 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/10/7201011.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_7201011
loop_
_publ_author_name
'Perles, Josefina'
'Snejko, Natalia'
'Iglesias, Marta'
'Monge, M. Ángeles'
_publ_section_title
;
 3D scandium and yttrium arenedisulfonate MOF materials as highly
 thermally stable bifunctional heterogeneous catalysts
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              6504
_journal_paper_doi               10.1039/b902954k
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C10 H10 O10 S2 Sc2'
_chemical_formula_sum            'C10 H10 O10 S2 Sc2'
_chemical_formula_weight         444.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.026(2)
_cell_angle_beta                 81.604(2)
_cell_angle_gamma                85.685(2)
_cell_formula_units_Z            2
_cell_length_a                   5.2459(7)
_cell_length_b                   10.8963(14)
_cell_length_c                   13.2466(17)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.37
_cell_volume                     745.64(17)
_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 0.887
_diffrn_measured_fraction_theta_max 0.887
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3686
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.7893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.001(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0995
_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)+(0.1972P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.2926
_reflns_number_gt                1007
_reflns_number_total             1954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902954k.txt
_cod_data_source_block           sc26ndsj
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7201011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Sc1 Sc 1.4021(3) 0.63263(14) 0.44381(11) 0.0350(7) Uani 1 1 d . . .
Sc2 Sc 1.0771(3) 0.86535(14) 0.55651(12) 0.0360(7) Uani 1 1 d . . .
S1 S 0.9668(4) 0.6863(2) 0.27352(16) 0.0360(7) Uani 1 1 d . . .
S2 S 0.5084(4) 0.8147(2) 0.72809(16) 0.0371(8) Uani 1 1 d . . .
O1 O 1.2184(11) 0.6463(6) 0.3042(4) 0.0447(16) Uani 1 1 d . . .
O2 O 0.7585(12) 0.6332(6) 0.3441(5) 0.0469(17) Uani 1 1 d . . .
O3 O 0.9302(13) 0.8176(6) 0.2569(5) 0.0523(18) Uani 1 1 d . . .
O4 O 0.7139(12) 0.8737(6) 0.6610(5) 0.0480(17) Uani 1 1 d . . .
O5 O 0.5596(13) 0.6841(6) 0.7478(5) 0.0522(18) Uani 1 1 d . . .
O6 O 1.2562(11) 0.8432(6) 0.6922(4) 0.0472(17) Uani 1 1 d . . .
O7 O 1.4208(11) 0.8171(5) 0.4677(4) 0.0378(14) Uani 1 1 d . . .
H7O H 1.5551 0.8672 0.4436 0.045 Uiso 1 1 calc R . .
O8 O 1.0545(11) 0.6814(5) 0.5300(4) 0.0398(15) Uani 1 1 d . . .
H8O H 0.9178 0.6319 0.5521 0.048 Uiso 1 1 calc R . .
O9 O 1.4068(11) 0.4409(5) 0.4349(4) 0.0376(15) Uani 1 1 d . . .
H9 H 1.3392 0.3981 0.3877 0.045 Uiso 1 1 calc R . .
O10 O 1.1093(11) 1.0554(5) 0.5629(4) 0.0370(14) Uani 1 1 d . . .
H10O H 1.1886 1.0952 0.6086 0.044 Uiso 1 1 calc R . .
C1 C 0.9537(17) 0.6229(8) 0.1559(7) 0.040(2) Uani 1 1 d . . .
C2 C 0.7463(17) 0.6704(9) 0.1000(7) 0.047(2) Uani 1 1 d . . .
H2 H 0.6285 0.7327 0.1256 0.056 Uiso 1 1 calc R . .
C3 C 0.7261(18) 0.6227(9) 0.0097(8) 0.056(3) Uani 1 1 d . . .
H3A H 0.5967 0.6539 -0.0279 0.067 Uiso 1 1 calc R . .
C4 C 0.9019(17) 0.5256(9) -0.0272(7) 0.045(2) Uani 1 1 d . . .
C5 C 1.1188(19) 0.5282(9) 0.1213(7) 0.049(3) Uani 1 1 d . . .
H5 H 1.2478 0.4976 0.1592 0.058 Uiso 1 1 calc R . .
C6 C 0.4704(17) 0.8823(8) 0.8467(7) 0.040(2) Uani 1 1 d . . .
C7 C 0.2641(16) 0.8461(8) 0.9221(7) 0.044(2) Uani 1 1 d . . .
H7 H 0.1534 0.7889 0.9076 0.053 Uiso 1 1 calc R . .
C8 C 0.2279(17) 0.8948(9) 1.0153(7) 0.045(2) Uani 1 1 d . . .
H8 H 0.0908 0.8718 1.0640 0.053 Uiso 1 1 calc R . .
C9 C 0.6015(18) 1.0191(8) 0.9612(7) 0.043(2) Uani 1 1 d . . .
C10 C 0.6363(17) 0.9677(8) 0.8652(7) 0.046(2) Uani 1 1 d . . .
H10 H 0.7695 0.9911 0.8148 0.055 Uiso 1 1 calc R . .
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'
Sc Sc 0.2519 0.3716 '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
O8 Sc1 O7 75.3(2) . . ?
O8 Sc1 O9 97.1(2) . 2_866 ?
O7 Sc1 O9 97.7(2) . 2_866 ?
O8 Sc1 O9 105.2(2) . . ?
O7 Sc1 O9 173.1(2) . . ?
O9 Sc1 O9 75.4(3) 2_866 . ?
O8 Sc1 O2 164.8(3) . 1_655 ?
O7 Sc1 O2 90.7(2) . 1_655 ?
O9 Sc1 O2 90.6(2) 2_866 1_655 ?
O9 Sc1 O2 89.4(2) . 1_655 ?
O8 Sc1 O1 90.7(2) . . ?
O7 Sc1 O1 100.8(2) . . ?
O9 Sc1 O1 161.2(3) 2_866 . ?
O9 Sc1 O1 86.1(2) . . ?
O2 Sc1 O1 86.0(2) 1_655 . ?
O8 Sc1 Sc2 37.85(17) . . ?
O7 Sc1 Sc2 37.46(16) . . ?
O9 Sc1 Sc2 98.64(17) 2_866 . ?
O9 Sc1 Sc2 142.48(16) . . ?
O2 Sc1 Sc2 128.03(19) 1_655 . ?
O1 Sc1 Sc2 98.01(18) . . ?
O8 Sc1 Sc1 104.13(18) . 2_866 ?
O7 Sc1 Sc1 135.42(18) . 2_866 ?
O9 Sc1 Sc1 37.70(16) 2_866 2_866 ?
O9 Sc1 Sc1 37.66(15) . 2_866 ?
O2 Sc1 Sc1 89.98(19) 1_655 2_866 ?
O1 Sc1 Sc1 123.72(19) . 2_866 ?
Sc2 Sc1 Sc1 126.60(8) . 2_866 ?
O7 Sc2 O8 75.2(2) . . ?
O7 Sc2 O10 96.2(2) . 2_776 ?
O8 Sc2 O10 98.6(2) . 2_776 ?
O7 Sc2 O10 100.5(2) . . ?
O8 Sc2 O10 172.6(2) . . ?
O10 Sc2 O10 75.8(3) 2_776 . ?
O7 Sc2 O6 91.3(2) . . ?
O8 Sc2 O6 99.4(3) . . ?
O10 Sc2 O6 161.8(3) 2_776 . ?
O10 Sc2 O6 86.6(2) . . ?
O7 Sc2 O4 167.4(3) . . ?
O8 Sc2 O4 93.5(2) . . ?
O10 Sc2 O4 90.8(2) 2_776 . ?
O10 Sc2 O4 91.3(2) . . ?
O6 Sc2 O4 85.1(2) . . ?
O7 Sc2 Sc1 37.66(16) . . ?
O8 Sc2 Sc1 37.54(16) . . ?
O10 Sc2 Sc1 100.07(17) 2_776 . ?
O10 Sc2 Sc1 137.99(17) . . ?
O6 Sc2 Sc1 95.99(19) . . ?
O4 Sc2 Sc1 130.72(19) . . ?
O7 Sc2 Sc2 100.61(17) . 2_776 ?
O8 Sc2 Sc2 136.44(18) . 2_776 ?
O10 Sc2 Sc2 38.05(16) 2_776 2_776 ?
O10 Sc2 Sc2 37.70(15) . 2_776 ?
O6 Sc2 Sc2 124.2(2) . 2_776 ?
O4 Sc2 Sc2 91.32(19) . 2_776 ?
Sc1 Sc2 Sc2 125.65(8) . 2_776 ?
O3 S1 O2 113.2(4) . . ?
O3 S1 O1 113.1(4) . . ?
O2 S1 O1 110.9(4) . . ?
O3 S1 C1 106.7(4) . . ?
O2 S1 C1 105.0(4) . . ?
O1 S1 C1 107.3(4) . . ?
O5 S2 O4 114.0(4) . . ?
O5 S2 O6 111.8(4) . 1_455 ?
O4 S2 O6 111.6(4) . 1_455 ?
O5 S2 C6 107.0(4) . . ?
O4 S2 C6 108.0(4) . . ?
O6 S2 C6 103.7(4) 1_455 . ?
Sc2 O7 Sc1 104.9(2) . . ?
Sc1 O9 Sc1 104.6(3) 2_866 . ?
S2 O4 Sc2 151.5(4) . . ?
Sc1 O8 Sc2 104.6(3) . . ?
C2 C3 C4 120.0(9) . . ?
C8 C7 C6 120.2(8) . . ?
C3 C2 C1 119.1(9) . . ?
C10 C9 C8 121.1(9) . 2_677 ?
C10 C9 C9 120.0(11) . 2_677 ?
C8 C9 C9 118.8(11) 2_677 2_677 ?
C4 C4 C3 122.2(11) 2_765 . ?
C4 C4 C5 116.7(11) 2_765 2_765 ?
C3 C4 C5 121.1(9) . 2_765 ?
C5 C1 C2 120.7(9) . . ?
C5 C1 S1 122.1(7) . . ?
C2 C1 S1 117.1(7) . . ?
C6 C10 C9 119.1(9) . . ?
S2 O6 Sc2 142.2(4) 1_655 . ?
C10 C6 C7 121.4(9) . . ?
C10 C6 S2 120.7(7) . . ?
C7 C6 S2 117.9(7) . . ?
C1 C5 C4 121.3(9) . 2_765 ?
Sc2 O10 Sc2 104.2(3) 2_776 . ?
C7 C8 C9 120.4(9) . 2_677 ?
S1 O2 Sc1 156.6(4) . 1_455 ?
S1 O1 Sc1 138.1(4) . . ?
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
Sc1 O8 2.060(6) . ?
Sc1 O7 2.068(6) . ?
Sc1 O9 2.097(6) 2_866 ?
Sc1 O9 2.099(6) . ?
Sc1 O2 2.126(6) 1_655 ?
Sc1 O1 2.198(6) . ?
Sc1 Sc2 3.271(2) . ?
Sc1 Sc1 3.321(3) 2_866 ?
Sc2 O7 2.058(6) . ?
Sc2 O8 2.074(6) . ?
Sc2 O10 2.083(5) 2_776 ?
Sc2 O10 2.099(6) . ?
Sc2 O6 2.138(6) . ?
Sc2 O4 2.185(6) . ?
Sc2 Sc2 3.301(3) 2_776 ?
S1 O3 1.435(7) . ?
S1 O2 1.457(6) . ?
S1 O1 1.464(6) . ?
S1 C1 1.760(9) . ?
S2 O5 1.441(6) . ?
S2 O4 1.453(6) . ?
S2 O6 1.474(6) 1_455 ?
S2 C6 1.760(9) . ?
O9 Sc1 2.097(6) 2_866 ?
C3 C2 1.358(13) . ?
C3 C4 1.415(13) . ?
C7 C8 1.361(12) . ?
C7 C6 1.420(12) . ?
C2 C1 1.448(12) . ?
C9 C10 1.407(12) . ?
C9 C8 1.423(12) 2_677 ?
C9 C9 1.433(18) 2_677 ?
C4 C4 1.402(18) 2_765 ?
C4 C5 1.435(13) 2_765 ?
C1 C5 1.357(13) . ?
C10 C6 1.378(12) . ?
O6 S2 1.474(6) 1_655 ?
C5 C4 1.435(13) 2_765 ?
O10 Sc2 2.083(5) 2_776 ?
C8 C9 1.423(12) 2_677 ?
O2 Sc1 2.126(6) 1_455 ?
