#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:30:05 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/05/7230511.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_7230511
loop_
_publ_author_name
'Ge, Zhong-Yi'
'Zhu, Zhi-Biao'
'Deng, Zhao-Peng'
'Huo, Li-Hua'
'Gao, Shan'
_publ_section_title
;
 Structure evolution and luminescence properties of lithium(i)--sulfonate
 complexes constructed from multifunctional arenedisulfonic acids
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              2968
_journal_paper_doi               10.1039/C8CE00224J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C7 H10 Li2 O10 S, H2 O'
_chemical_formula_sum            'C7 H12 Li2 O11 S'
_chemical_formula_weight         318.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.74(3)
_cell_angle_beta                 92.23(3)
_cell_angle_gamma                117.66(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6540(15)
_cell_length_b                   7.9908(16)
_cell_length_c                   11.596(2)
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.07
_cell_volume                     610.7(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9594
_exptl_absorpt_correction_T_min  0.9355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0565
_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)+(0.0302P)²+3.6507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                2045
_reflns_number_total             2145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00224j2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7230505--7230512.cif.'
_cod_original_cell_volume        610.7(2)
_cod_database_code               7230511
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
Li1 Li 1.0369(16) 0.4020(16) 0.8450(9) 0.040(3) Uani 1 1 d .
Li2 Li 1.0221(16) -0.0254(14) 0.1994(9) 0.035(2) Uani 1 1 d .
S1 S 1.2311(2) 0.4116(2) 0.20252(13) 0.0309(4) Uani 1 1 d .
O1 O 1.0472(6) 0.4064(6) 0.1558(4) 0.0375(11) Uani 1 1 d .
O1W O 1.3193(7) 0.5644(7) 0.9184(4) 0.0446(12) Uani 1 1 d D
H1W2 H 1.344(11) 0.571(11) 0.9919(15) 0.067 Uiso 1 1 d D
H1W1 H 1.380(10) 0.512(10) 0.879(4) 0.067 Uiso 1 1 d D
O2 O 1.4078(7) 0.5690(6) 0.1747(4) 0.0422(12) Uani 1 1 d .
O2W O 0.8796(6) 0.1951(6) 0.9232(4) 0.0348(10) Uani 1 1 d D
H2W2 H 0.7533(19) 0.129(9) 0.910(5) 0.052 Uiso 1 1 d D
H2W1 H 0.918(8) 0.233(9) 0.9976(14) 0.052 Uiso 1 1 d D
O3 O 1.2241(6) 0.2246(6) 0.1626(4) 0.0332(10) Uani 1 1 d .
O3W O 0.7739(7) -0.1227(7) 0.0941(4) 0.0452(12) Uani 1 1 d D
H3W1 H 0.767(11) -0.151(11) 0.0192(12) 0.068 Uiso 1 1 d D
H3W2 H 0.705(10) -0.066(10) 0.113(5) 0.068 Uiso 1 1 d D
O4 O 0.9612(6) 0.1441(6) 0.3367(3) 0.0314(10) Uani 1 1 d .
H4O H 0.8866 0.0757 0.3773 0.047 Uiso 1 1 calc R
O4W O 0.5251(7) 0.0482(7) 0.1425(4) 0.0463(12) Uani 1 1 d D
H4W2 H 0.521(12) 0.068(9) 0.2167(16) 0.069 Uiso 1 1 d D
H4W1 H 0.554(12) 0.152(6) 0.119(5) 0.069 Uiso 1 1 d D
O5 O 0.8243(6) 0.0503(6) 0.5211(3) 0.0331(10) Uani 1 1 d .
O6 O 0.9930(6) 0.2222(6) 0.6995(3) 0.0349(10) Uani 1 1 d .
O7 O 1.5189(6) 0.8455(6) 0.6232(4) 0.0427(12) Uani 1 1 d .
H7O H 1.6114 0.9049 0.5883 0.064 Uiso 1 1 calc R
C1 C 1.2433(8) 0.4577(8) 0.3581(5) 0.0249(12) Uani 1 1 d .
C2 C 1.1018(8) 0.3149(8) 0.4082(5) 0.0255(12) Uani 1 1 d .
C3 C 1.1101(8) 0.3515(8) 0.5320(5) 0.0238(12) Uani 1 1 d .
C4 C 1.2522(8) 0.5290(8) 0.6005(5) 0.0281(13) Uani 1 1 d .
H4A H 1.2581 0.5526 0.6825 0.034 Uiso 1 1 calc R
C5 C 1.3867(8) 0.6731(8) 0.5498(5) 0.0267(13) Uani 1 1 d .
C6 C 1.3822(8) 0.6344(8) 0.4272(5) 0.0269(13) Uani 1 1 d .
H6A H 1.4732 0.7284 0.3921 0.032 Uiso 1 1 calc R
C7 C 0.9662(9) 0.1984(8) 0.5887(5) 0.0272(12) Uani 1 1 d .
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'
Li Li -0.0003 0.0001 '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
O6 Li1 O1 118.1(6) . 2_766
O6 Li1 O2W 92.4(5) . .
O1 Li1 O2W 116.1(6) 2_766 .
O6 Li1 O1W 115.0(6) . .
O1 Li1 O1W 101.9(5) 2_766 .
O2W Li1 O1W 114.2(6) . .
O6 Li1 Li2 49.1(4) . 2_756
O1 Li1 Li2 153.7(6) 2_766 2_756
O2W Li1 Li2 51.4(4) . 2_756
O1W Li1 Li2 104.4(5) . 2_756
O6 Li1 H1W1 94.8(11) . .
O1 Li1 H1W1 117.1(16) 2_766 .
O2W Li1 H1W1 114.0(17) . .
O1W Li1 H1W1 20.6(11) . .
Li2 Li1 H1W1 88.5(15) 2_756 .
O3W Li2 O3 108.0(5) . .
O3W Li2 O6 111.9(5) . 2_756
O3 Li2 O6 139.6(6) . 2_756
O3W Li2 O4 96.3(5) . .
O3 Li2 O4 87.6(4) . .
O6 Li2 O4 93.6(4) 2_756 .
O3W Li2 O2W 92.0(4) . 2_756
O3 Li2 O2W 91.9(4) . 2_756
O6 Li2 O2W 81.2(4) 2_756 2_756
O4 Li2 O2W 171.4(6) . 2_756
O3W Li2 Li1 88.0(5) . 2_756
O3 Li2 Li1 134.8(5) . 2_756
O6 Li2 Li1 43.4(3) 2_756 2_756
O4 Li2 Li1 133.5(5) . 2_756
O2W Li2 Li1 44.5(3) 2_756 2_756
O3 S1 O2 111.9(3) . .
O3 S1 O1 111.2(3) . .
O2 S1 O1 111.9(3) . .
O3 S1 C1 107.6(2) . .
O2 S1 C1 107.5(3) . .
O1 S1 C1 106.4(3) . .
S1 O1 Li1 134.6(4) . 2_766
Li1 O1W H1W2 116(5) . .
Li1 O1W H1W1 104(5) . .
H1W2 O1W H1W1 109(7) . .
Li1 O2W Li2 84.1(5) . 2_756
Li1 O2W H2W2 124(4) . .
Li2 O2W H2W2 104(4) 2_756 .
Li1 O2W H2W1 110(4) . .
Li2 O2W H2W1 124(5) 2_756 .
H2W2 O2W H2W1 110(6) . .
S1 O3 Li2 124.7(4) . .
Li2 O3W H3W1 122(5) . .
Li2 O3W H3W2 116(5) . .
H3W1 O3W H3W2 110(7) . .
C2 O4 Li2 124.4(4) . .
C2 O4 H4O 109.5 . .
Li2 O4 H4O 110.5 . .
H4W2 O4W H4W1 110(6) . .
C7 O6 Li1 142.9(5) . .
C7 O6 Li2 129.5(5) . 2_756
Li1 O6 Li2 87.5(5) . 2_756
C5 O7 H7O 109.5 . .
C6 C1 C2 121.2(5) . .
C6 C1 S1 120.1(4) . .
C2 C1 S1 118.5(4) . .
O4 C2 C1 119.7(5) . .
O4 C2 C3 121.5(5) . .
C1 C2 C3 118.7(5) . .
C4 C3 C2 119.3(5) . .
C4 C3 C7 120.7(5) . .
C2 C3 C7 120.0(5) . .
C3 C4 C5 121.6(5) . .
C3 C4 H4A 119.2 . .
C5 C4 H4A 119.2 . .
O7 C5 C4 118.0(5) . .
O7 C5 C6 123.0(5) . .
C4 C5 C6 119.0(5) . .
C1 C6 C5 120.0(5) . .
C1 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
O6 C7 O5 123.5(5) . .
O6 C7 C3 119.2(5) . .
O5 C7 C3 117.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O6 1.905(12) .
Li1 O1 1.917(12) 2_766
Li1 O2W 1.950(11) .
Li1 O1W 1.980(12) .
Li1 Li2 2.769(16) 2_756
Li1 H1W1 2.34(6) .
Li2 O3W 1.949(12) .
Li2 O3 2.016(11) .
Li2 O6 2.095(11) 2_756
Li2 O4 2.105(10) .
Li2 O2W 2.176(10) 2_756
Li2 Li1 2.769(16) 2_756
S1 O3 1.455(4) .
S1 O2 1.456(4) .
S1 O1 1.468(4) .
S1 C1 1.762(6) .
O1 Li1 1.917(12) 2_766
O1W H1W2 0.85(6) .
O1W H1W1 0.85(6) .
O2W Li2 2.176(10) 2_756
O2W H2W2 0.85(6) .
O2W H2W1 0.85(6) .
O3W H3W1 0.85(6) .
O3W H3W2 0.85(6) .
O4 C2 1.361(7) .
O4 H4O 0.8200 .
O4W H4W2 0.85(6) .
O4W H4W1 0.85(6) .
O5 C7 1.261(7) .
O6 C7 1.258(7) .
O6 Li2 2.095(11) 2_756
O7 C5 1.359(7) .
O7 H7O 0.8200 .
C1 C6 1.373(8) .
C1 C2 1.401(7) .
C2 C3 1.404(7) .
C3 C4 1.380(8) .
C3 C7 1.499(7) .
C4 C5 1.389(7) .
C4 H4A 0.9300 .
C5 C6 1.393(8) .
C6 H6A 0.9300 .
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
O4 H4O O5 0.82 1.77 2.504(5) 147.4 .
O7 H7O O5 0.82 1.81 2.633(5) 175.8 1_665
O3W H3W1 O3 0.85(6) 2.092(13) 2.939(6) 174(6) 2_755
O2W H2W2 O4W 0.85(6) 1.921(15) 2.762(7) 170(6) 2_656
O4W H4W2 O7 0.85(6) 1.94(2) 2.774(6) 165(7) 2_766
O2W H2W1 O1 0.85(6) 1.98(2) 2.792(6) 161(6) 1_556
O3W H3W2 O4W 0.85(6) 1.984(14) 2.832(7) 175(7) .
O4W H4W1 O1W 0.85(6) 2.15(2) 2.993(7) 169(8) 2_766
O1W H1W2 O2 0.85(6) 2.163(14) 3.012(6) 175(6) 1_556
O1W H1W1 O2 0.85(6) 2.09(2) 2.912(7) 164(6) 2_866
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 S1 O1 Li1 -171.6(5) . 2_766
O2 S1 O1 Li1 -45.6(6) . 2_766
C1 S1 O1 Li1 71.6(6) . 2_766
O6 Li1 O2W Li2 29.4(5) . 2_756
O1 Li1 O2W Li2 152.4(6) 2_766 2_756
O1W Li1 O2W Li2 -89.5(6) . 2_756
O2 S1 O3 Li2 172.8(5) . .
O1 S1 O3 Li2 -61.2(5) . .
C1 S1 O3 Li2 54.9(5) . .
O3W Li2 O3 S1 78.2(6) . .
O6 Li2 O3 S1 -110.4(7) 2_756 .
O4 Li2 O3 S1 -17.6(6) . .
O2W Li2 O3 S1 171.0(3) 2_756 .
Li1 Li2 O3 S1 -176.0(6) 2_756 .
O3W Li2 O4 C2 -146.7(4) . .
O3 Li2 O4 C2 -38.8(6) . .
O6 Li2 O4 C2 100.8(5) 2_756 .
Li1 Li2 O4 C2 120.1(7) 2_756 .
O1 Li1 O6 C7 23.0(12) 2_766 .
O2W Li1 O6 C7 144.4(7) . .
O1W Li1 O6 C7 -97.4(9) . .
Li2 Li1 O6 C7 174.9(9) 2_756 .
O1 Li1 O6 Li2 -151.9(6) 2_766 2_756
O2W Li1 O6 Li2 -30.5(5) . 2_756
O1W Li1 O6 Li2 87.7(6) . 2_756
O3 S1 C1 C6 131.8(5) . .
O2 S1 C1 C6 11.1(5) . .
O1 S1 C1 C6 -109.0(5) . .
O3 S1 C1 C2 -51.9(5) . .
O2 S1 C1 C2 -172.5(4) . .
O1 S1 C1 C2 67.4(5) . .
Li2 O4 C2 C1 47.9(7) . .
Li2 O4 C2 C3 -131.5(6) . .
C6 C1 C2 O4 177.4(5) . .
S1 C1 C2 O4 1.1(7) . .
C6 C1 C2 C3 -3.2(8) . .
S1 C1 C2 C3 -179.5(4) . .
O4 C2 C3 C4 -178.3(5) . .
C1 C2 C3 C4 2.3(8) . .
O4 C2 C3 C7 2.0(8) . .
C1 C2 C3 C7 -177.4(5) . .
C2 C3 C4 C5 0.5(9) . .
C7 C3 C4 C5 -179.8(5) . .
C3 C4 C5 O7 178.5(5) . .
C3 C4 C5 C6 -2.4(9) . .
C2 C1 C6 C5 1.3(9) . .
S1 C1 C6 C5 177.6(4) . .
O7 C5 C6 C1 -179.4(5) . .
C4 C5 C6 C1 1.5(8) . .
Li1 O6 C7 O5 -128.9(8) . .
Li2 O6 C7 O5 44.5(9) 2_756 .
Li1 O6 C7 C3 51.8(10) . .
Li2 O6 C7 C3 -134.8(6) 2_756 .
C4 C3 C7 O6 -9.8(8) . .
C2 C3 C7 O6 169.9(5) . .
C4 C3 C7 O5 170.9(5) . .
C2 C3 C7 O5 -9.4(8) . .
