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#$Date: 2021-12-06 11:22:42 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565558.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_1565558
loop_
_publ_author_name
'Wang, Pengcheng'
'Zhang, Liying'
'Zhu, Ziqian'
'Wu, Shujie'
'Shan, Liang'
'Fan, Yong'
'Wang, Li'
'Chen, Xiaodong'
'Xu, Jianing'
_publ_section_title
;
 Two three-dimensional Sc(III)-MOFs: Synthesis, crystal structure and
 catalytic property
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119304
_journal_paper_doi               10.1016/j.ica.2019.119304
_journal_volume                  501
_journal_year                    2020
_chemical_formula_sum            'C12 H4 O10 S2 Sc2'
_chemical_formula_weight         462.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 104.682(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.579(3)
_cell_length_b                   16.643(5)
_cell_length_c                   13.902(4)
_cell_measurement_reflns_used    4838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      1.95
_cell_volume                     3039.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.1328
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17053
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.612
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0635P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                2972
_reflns_number_total             5445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-501-119304.cif
_cod_data_source_block           wpc-3
_cod_original_cell_volume        3039.2(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565558
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
O7 O 1.1494(2) 0.47111(19) 0.8278(2) 0.0408(8) Uani 1 1 d . . .
O8 O 1.0109(2) 0.43048(19) 0.8741(2) 0.0383(8) Uani 1 1 d . . .
C12 C 1.0762(3) 0.4237(3) 0.8250(3) 0.0350(11) Uani 1 1 d . . .
Sc1 Sc 0.76850(5) 0.05509(5) 0.57114(6) 0.0235(2) Uani 1 1 d . . .
Sc3 Sc 1.0000 0.0000 0.5000 0.0227(3) Uani 1 2 d S . .
Sc2 Sc 0.5000 0.0000 0.5000 0.0236(3) Uani 1 2 d S . .
S2 S 0.66394(8) 0.27243(8) 0.32211(10) 0.0408(4) Uani 1 1 d . . .
S1 S 0.97138(8) 0.28652(7) 0.74364(10) 0.0385(3) Uani 1 1 d . . .
O5 O 1.0234(2) 0.10535(19) 0.5857(2) 0.0398(8) Uani 1 1 d . . .
O10 O 0.8449(2) 0.02149(18) 0.4682(2) 0.0328(8) Uani 1 1 d . . .
O4 O 0.5339(2) 0.4366(2) 0.1338(3) 0.0569(11) Uani 1 1 d . . .
O2 O 0.5230(2) 0.1065(2) 0.4304(3) 0.0576(11) Uani 1 1 d . . .
O9 O 0.65346(19) -0.02639(17) 0.5224(2) 0.0313(7) Uani 1 1 d . . .
O3 O 0.6958(2) 0.3982(2) 0.1798(2) 0.0403(8) Uani 1 1 d . . .
O1 O 0.6871(2) 0.14223(19) 0.4719(2) 0.0411(8) Uani 1 1 d . . .
O6 O 0.8833(2) 0.14205(19) 0.6309(2) 0.0376(8) Uani 1 1 d . . .
C1 C 0.5954(3) 0.1511(3) 0.4233(4) 0.0388(12) Uani 1 1 d . . .
C7 C 0.9736(3) 0.1528(3) 0.6248(3) 0.0354(11) Uani 1 1 d . . .
C8 C 1.0242(3) 0.2271(3) 0.6700(3) 0.0356(12) Uani 1 1 d . . .
C2 C 0.5709(3) 0.2171(3) 0.3548(4) 0.0435(13) Uani 1 1 d . . .
C6 C 0.6039(3) 0.3930(3) 0.1827(3) 0.0364(12) Uani 1 1 d . . .
C9 C 1.1134(4) 0.2581(3) 0.6586(4) 0.0577(17) Uani 1 1 d . . .
H3 H 1.1529 0.2337 0.6211 0.069 Uiso 1 1 calc R . .
C10 C 1.1387(4) 0.3298(3) 0.7087(4) 0.0586(17) Uani 1 1 d . . .
H4 H 1.1966 0.3593 0.7079 0.070 Uiso 1 1 calc R . .
C5 C 0.5771(3) 0.3310(3) 0.2441(4) 0.0433(13) Uani 1 1 d . . .
C11 C 1.0694(3) 0.3528(3) 0.7597(3) 0.0353(12) Uani 1 1 d . . .
C4 C 0.4783(4) 0.3099(4) 0.2443(5) 0.076(2) Uani 1 1 d . . .
H2 H 0.4206 0.3362 0.2075 0.091 Uiso 1 1 calc R . .
C3 C 0.4762(4) 0.2449(4) 0.3062(5) 0.073(2) Uani 1 1 d U . .
H1 H 0.4161 0.2222 0.3140 0.087 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
C12 O7 Sc1 136.0(3) . 2_756
C12 O8 Sc3 134.5(3) . 2_756
O8 C12 O7 126.0(4) . .
O8 C12 C11 117.6(4) . .
O7 C12 C11 116.4(4) . .
O10 Sc1 O9 93.85(12) . .
O10 Sc1 O7 90.52(12) . 2_746
O9 Sc1 O7 90.66(13) . 2_746
O10 Sc1 O1 90.29(13) . .
O9 Sc1 O1 90.56(12) . .
O7 Sc1 O1 178.49(14) 2_746 .
O10 Sc1 O6 90.43(12) . .
O9 Sc1 O6 175.69(12) . .
O7 Sc1 O6 88.82(13) 2_746 .
O1 Sc1 O6 89.90(12) . .
O10 Sc1 O3 174.28(13) . 4_566
O9 Sc1 O3 91.38(12) . 4_566
O7 Sc1 O3 91.74(13) 2_746 4_566
O1 Sc1 O3 87.34(13) . 4_566
O6 Sc1 O3 84.36(12) . 4_566
O10 Sc3 O10 180.0 3_756 .
O10 Sc3 O5 91.34(11) 3_756 .
O10 Sc3 O5 88.66(11) . .
O10 Sc3 O5 88.66(11) 3_756 3_756
O10 Sc3 O5 91.34(11) . 3_756
O5 Sc3 O5 180.00(9) . 3_756
O10 Sc3 O8 89.46(11) 3_756 4_565
O10 Sc3 O8 90.54(11) . 4_565
O5 Sc3 O8 88.90(13) . 4_565
O5 Sc3 O8 91.10(13) 3_756 4_565
O10 Sc3 O8 90.54(11) 3_756 2_746
O10 Sc3 O8 89.46(11) . 2_746
O5 Sc3 O8 91.10(13) . 2_746
O5 Sc3 O8 88.90(13) 3_756 2_746
O8 Sc3 O8 180.00(15) 4_565 2_746
O9 Sc2 O9 180.0 . 3_656
O9 Sc2 O2 89.23(12) . .
O9 Sc2 O2 90.77(12) 3_656 .
O9 Sc2 O2 90.77(12) . 3_656
O9 Sc2 O2 89.23(12) 3_656 3_656
O2 Sc2 O2 180.00(10) . 3_656
O9 Sc2 O4 90.75(12) . 2_645
O9 Sc2 O4 89.25(12) 3_656 2_645
O2 Sc2 O4 92.38(16) . 2_645
O2 Sc2 O4 87.62(16) 3_656 2_645
O9 Sc2 O4 89.25(12) . 4_566
O9 Sc2 O4 90.75(12) 3_656 4_566
O2 Sc2 O4 87.62(16) . 4_566
O2 Sc2 O4 92.38(16) 3_656 4_566
O4 Sc2 O4 180.00(11) 2_645 4_566
C5 S2 C2 92.2(2) . .
C11 S1 C8 91.2(2) . .
C7 O5 Sc3 138.9(3) . .
Sc1 O10 Sc3 124.50(15) . .
C6 O4 Sc2 138.0(3) . 2_655
C1 O2 Sc2 138.9(3) . .
Sc1 O9 Sc2 124.20(14) . .
C6 O3 Sc1 133.0(3) . 4_565
C1 O1 Sc1 135.3(3) . .
C7 O6 Sc1 134.1(3) . .
O2 C1 O1 124.9(4) . .
O2 C1 C2 116.7(4) . .
O1 C1 C2 118.4(4) . .
O5 C7 O6 125.5(4) . .
O5 C7 C8 117.9(4) . .
O6 C7 C8 116.5(4) . .
C9 C8 C7 126.9(4) . .
C9 C8 S1 111.8(4) . .
C7 C8 S1 121.3(3) . .
C3 C2 C1 127.9(4) . .
C3 C2 S2 110.5(4) . .
C1 C2 S2 121.6(3) . .
O4 C6 O3 124.4(4) . .
O4 C6 C5 117.7(4) . .
O3 C6 C5 117.9(4) . .
C8 C9 C10 112.5(4) . .
C8 C9 H3 123.7 . .
C10 C9 H3 123.7 . .
C11 C10 C9 112.8(4) . .
C11 C10 H4 123.6 . .
C9 C10 H4 123.6 . .
C4 C5 C6 124.9(4) . .
C4 C5 S2 111.7(4) . .
C6 C5 S2 123.4(3) . .
C10 C11 C12 126.7(4) . .
C10 C11 S1 111.6(3) . .
C12 C11 S1 121.6(3) . .
C5 C4 C3 111.8(4) . .
C5 C4 H2 124.1 . .
C3 C4 H2 124.1 . .
C2 C3 C4 113.8(4) . .
C2 C3 H1 123.1 . .
C4 C3 H1 123.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C12 1.263(5) .
O7 Sc1 2.092(3) 2_756
O8 C12 1.254(5) .
O8 Sc3 2.134(3) 2_756
C12 C11 1.477(6) .
Sc1 O10 2.047(3) .
Sc1 O9 2.050(3) .
Sc1 O7 2.092(3) 2_746
Sc1 O1 2.110(3) .
Sc1 O6 2.135(3) .
Sc1 O3 2.148(3) 4_566
Sc3 O10 2.071(3) 3_756
Sc3 O10 2.071(3) .
Sc3 O5 2.099(3) .
Sc3 O5 2.099(3) 3_756
Sc3 O8 2.134(3) 4_565
Sc3 O8 2.134(3) 2_746
Sc2 O9 2.074(3) .
Sc2 O9 2.074(3) 3_656
Sc2 O2 2.081(3) .
Sc2 O2 2.081(3) 3_656
Sc2 O4 2.086(3) 2_645
Sc2 O4 2.086(3) 4_566
S2 C5 1.694(5) .
S2 C2 1.715(4) .
S1 C11 1.699(4) .
S1 C8 1.707(4) .
O5 C7 1.251(5) .
O4 C6 1.251(5) .
O4 Sc2 2.086(3) 2_655
O2 C1 1.256(5) .
O3 C6 1.262(5) .
O3 Sc1 2.148(3) 4_565
O1 C1 1.266(5) .
O6 C7 1.262(5) .
C1 C2 1.436(6) .
C7 C8 1.475(6) .
C8 C9 1.363(6) .
C2 C3 1.373(6) .
C6 C5 1.443(6) .
C9 C10 1.380(7) .
C9 H3 0.9300 .
C10 C11 1.369(6) .
C10 H4 0.9300 .
C5 C4 1.387(6) .
C4 C3 1.388(7) .
C4 H2 0.9300 .
C3 H1 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.000 0.000 836 -10 ' '
2 0.036 0.500 0.500 829 -10 ' '
