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#$Date: 2016-03-23 16:37:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179386 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/83/4328389.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_4328389
loop_
_publ_author_name
'Qing-Yan Liu'
'Wu-Fang Wang'
'Yu-Ling Wang'
'Zeng-Mei Shan'
'Ming-Sheng Wang'
'Jinkui Tang'
_publ_contact_author_address
;
College of Chemistry and Chemical Engineering,
Jiangxi Normal University,
Nanchang, Jiangxi 330022,
P. R. China
;
_publ_contact_author_email       qyliuchem@hotmail.com
_publ_contact_author_fax         +86-791-88120387
_publ_contact_author_name        'Qing-Yan Liu'
_publ_contact_author_phone       +86-791-88120387
_publ_section_title
;
 Diversity of Lanthanide(III)-Organic Extended Frameworks with a
 4,8-Disulfonyl-2,6-naphthalenedicarboxylic Acid Ligand: Syntheses,
 Structures, and Magnetic and Luminescent Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2381
_journal_page_last               2392
_journal_paper_doi               10.1021/ic2023727
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C12 H15 Er O15 S2'
_chemical_formula_weight         630.62
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 96.180(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.871(2)
_cell_length_b                   6.7535(12)
_cell_length_c                   11.859(2)
_cell_measurement_reflns_used    2032
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      2.42
_cell_volume                     865.6(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      273(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5431
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    5.175
_exptl_absorpt_correction_T_max  0.6822
_exptl_absorpt_correction_T_min  0.3464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+0.6954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2020
_reflns_number_total             2258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2023727_si_001_8.cif
_cod_data_source_block           Er
_cod_database_code               4328389
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Er1 Er 0.31665(2) -0.2500 0.22397(2) 0.01525(10) Uani 1 2 d S
S1 S -0.35255(14) 0.2500 0.29414(13) 0.0183(3) Uani 1 2 d S
S2 S 0.28322(13) 0.2500 0.34819(13) 0.0165(3) Uani 1 2 d S
O1 O -0.1633(4) 0.2500 -0.0822(4) 0.0356(13) Uani 1 2 d S
O1W O 0.3026(5) 0.2500 -0.0610(5) 0.0450(14) Uani 1 2 d S
H1WA H 0.2243 0.2500 -0.0619 0.067 Uiso 1 2 d SR
H1WB H 0.3621 0.2500 -0.1020 0.067 Uiso 1 2 d SR
O2 O 0.0417(4) 0.2500 -0.0586(4) 0.0315(12) Uani 1 2 d S
H2 H 0.0322 0.2500 -0.1281 0.047 Uiso 1 2 calc SR
O3 O -0.1345(4) 0.2500 0.6822(4) 0.0236(10) Uani 1 2 d S
O4 O 0.0695(4) 0.2500 0.7301(4) 0.0298(11) Uani 1 2 d S
O5 O -0.4343(4) 0.2500 0.1879(4) 0.0285(11) Uani 1 2 d S
O6 O -0.3639(3) 0.4290(5) 0.3612(3) 0.0286(8) Uani 1 1 d .
O7 O 0.2924(3) 0.0741(5) 0.2786(3) 0.0327(8) Uani 1 1 d .
O8 O 0.3654(4) 0.2500 0.4497(4) 0.0374(13) Uani 1 2 d S
O9 O 0.3980(3) -0.0391(5) 0.0896(3) 0.0313(8) Uani 1 1 d .
H9B H 0.4576 0.0360 0.1144 0.047 Uiso 1 1 d R
H9A H 0.3577 0.0099 0.0308 0.047 Uiso 1 1 d R
O10 O 0.5420(4) -0.2500 0.2532(4) 0.0281(11) Uani 1 2 d S
H10 H 0.5591 -0.1353 0.2800 0.042 Uiso 1 1 d R
O11 O 0.3837(5) -0.2500 0.4195(4) 0.0453(15) Uani 1 2 d S
H11 H 0.4174 -0.1482 0.4517 0.068 Uiso 1 1 d R
C1 C 0.0364(5) 0.2500 0.1807(5) 0.0171(12) Uani 1 2 d S
H1A H 0.1142 0.2500 0.1548 0.021 Uiso 1 2 calc SR
C2 C -0.0682(6) 0.2500 0.1039(5) 0.0194(13) Uani 1 2 d S
C3 C -0.1864(5) 0.2500 0.1420(5) 0.0190(12) Uani 1 2 d S
H3A H -0.2564 0.2500 0.0896 0.023 Uiso 1 2 calc SR
C4 C -0.1991(5) 0.2500 0.2546(5) 0.0162(12) Uani 1 2 d S
C5 C -0.1061(5) 0.2500 0.4564(5) 0.0167(12) Uani 1 2 d S
H5B H -0.1845 0.2500 0.4809 0.020 Uiso 1 2 calc SR
C6 C -0.0047(5) 0.2500 0.5342(5) 0.0150(11) Uani 1 2 d S
C7 C 0.1160(5) 0.2500 0.4990(5) 0.0178(12) Uani 1 2 d S
H7A H 0.1852 0.2500 0.5525 0.021 Uiso 1 2 calc SR
C8 C 0.1297(5) 0.2500 0.3857(5) 0.0147(11) Uani 1 2 d S
C9 C -0.0944(5) 0.2500 0.3376(5) 0.0155(12) Uani 1 2 d S
C10 C 0.0261(5) 0.2500 0.3002(5) 0.0152(12) Uani 1 2 d S
C11 C -0.0608(6) 0.2500 -0.0218(5) 0.0224(13) Uani 1 2 d S
C12 C -0.0287(5) 0.2500 0.6574(5) 0.0163(12) Uani 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'
Er Er -0.2586 4.9576 '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'
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
O1 Er1 O7 96.48(10) 3 .
O1 Er1 O7 96.48(10) 3 4
O7 Er1 O7 143.31(18) . 4
O1 Er1 O11 150.11(18) 3 .
O7 Er1 O11 75.86(10) . .
O7 Er1 O11 75.86(10) 4 .
O1 Er1 O3 76.14(16) 3 3_556
O7 Er1 O3 75.04(8) . 3_556
O7 Er1 O3 75.04(8) 4 3_556
O11 Er1 O3 73.97(16) . 3_556
O1 Er1 O9 78.30(13) 3 4
O7 Er1 O9 144.99(12) . 4
O7 Er1 O9 71.45(12) 4 4
O11 Er1 O9 124.19(12) . 4
O3 Er1 O9 134.71(10) 3_556 4
O1 Er1 O9 78.30(13) 3 .
O7 Er1 O9 71.45(12) . .
O7 Er1 O9 144.99(12) 4 .
O11 Er1 O9 124.19(12) . .
O3 Er1 O9 134.71(10) 3_556 .
O9 Er1 O9 73.60(17) 4 .
O1 Er1 O10 139.79(17) 3 .
O7 Er1 O10 95.94(9) . .
O7 Er1 O10 95.94(9) 4 .
O11 Er1 O10 70.11(17) . .
O3 Er1 O10 144.07(16) 3_556 .
O9 Er1 O10 69.80(12) 4 .
O9 Er1 O10 69.80(12) . .
O6 S1 O6 111.8(3) . 4_565
O6 S1 O5 113.00(16) . .
O6 S1 O5 113.00(16) 4_565 .
O6 S1 C4 106.26(17) . .
O6 S1 C4 106.26(17) 4_565 .
O5 S1 C4 105.9(3) . .
O8 S2 O7 113.89(18) . .
O8 S2 O7 113.89(18) . 4_565
O7 S2 O7 109.4(3) . 4_565
O8 S2 C8 108.1(3) . .
O7 S2 C8 105.43(17) . .
O7 S2 C8 105.43(17) 4_565 .
C11 O1 Er1 166.1(5) . 3
H1WA O1W H1WB 144.6 . .
C11 O2 H2 109.5 . .
C12 O3 Er1 166.1(4) . 3_556
S2 O7 Er1 162.0(2) . .
Er1 O9 H9B 116.8 . .
Er1 O9 H9A 126.0 . .
H9B O9 H9A 110.9 . .
Er1 O10 H10 103.2 . .
Er1 O11 H11 121.0 . .
C2 C1 C10 120.4(5) . .
C2 C1 H1A 119.8 . .
C10 C1 H1A 119.8 . .
C1 C2 C3 120.3(5) . .
C1 C2 C11 121.8(5) . .
C3 C2 C11 117.9(5) . .
C4 C3 C2 120.6(6) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C9 121.5(5) . .
C3 C4 S1 117.2(4) . .
C9 C4 S1 121.3(4) . .
C6 C5 C9 121.2(5) . .
C6 C5 H5B 119.4 . .
C9 C5 H5B 119.4 . .
C5 C6 C7 120.6(5) . .
C5 C6 C12 116.4(5) . .
C7 C6 C12 123.0(5) . .
C8 C7 C6 119.3(5) . .
C8 C7 H7A 120.3 . .
C6 C7 H7A 120.3 . .
C7 C8 C10 122.4(5) . .
C7 C8 S2 116.8(4) . .
C10 C8 S2 120.8(4) . .
C4 C9 C5 122.2(5) . .
C4 C9 C10 118.5(5) . .
C5 C9 C10 119.3(5) . .
C9 C10 C8 117.2(5) . .
C9 C10 C1 118.7(5) . .
C8 C10 C1 124.1(5) . .
O2 C11 O1 125.0(6) . .
O2 C11 C2 119.8(6) . .
O1 C11 C2 115.3(5) . .
O3 C12 O4 124.8(6) . .
O3 C12 C6 119.9(5) . .
O4 C12 C6 115.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.237(5) 3
Er1 O7 2.306(3) .
Er1 O7 2.306(3) 4
Er1 O11 2.354(5) .
Er1 O3 2.373(4) 3_556
Er1 O9 2.377(3) 4
Er1 O9 2.377(3) .
Er1 O10 2.437(4) .
S1 O6 1.460(3) .
S1 O6 1.460(3) 4_565
S1 O5 1.461(5) .
S1 C4 1.780(6) .
S2 O8 1.419(5) .
S2 O7 1.456(3) .
S2 O7 1.456(3) 4_565
S2 C8 1.774(6) .
O1 C11 1.258(7) .
O1 Er1 2.237(5) 3
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2 C11 1.240(7) .
O2 H2 0.8200 .
O3 C12 1.218(7) .
O3 Er1 2.373(4) 3_556
O4 C12 1.298(7) .
O9 H9B 0.8500 .
O9 H9A 0.8500 .
O10 H10 0.8500 .
O11 H11 0.8500 .
C1 C2 1.378(8) .
C1 C10 1.433(8) .
C1 H1A 0.9300 .
C2 C3 1.407(8) .
C2 C11 1.501(8) .
C3 C4 1.357(8) .
C3 H3A 0.9300 .
C4 C9 1.423(8) .
C5 C6 1.359(8) .
C5 C9 1.427(8) .
C5 H5B 0.9300 .
C6 C7 1.419(8) .
C6 C12 1.512(8) .
C7 C8 1.368(8) .
C7 H7A 0.9300 .
C8 C10 1.432(8) .
C9 C10 1.428(8) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O4 0.82 1.77 2.556(6) 159.6 1_554
O9 H9A O1W 0.85 2.01 2.771(5) 148.9 .
O9 H9B O5 0.85 2.00 2.835(5) 166.2 1_655
O10 H10 O6 0.85 1.84 2.666(4) 162.3 4_665
O11 H11 O6 0.85 2.41 2.897(6) 117.0 2_546
O1W H1WA O2 0.85 1.99 2.840(7) 178.1 .
O1W H1WB O10 0.85 2.17 2.979(8) 159.4 3_655
