#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:30:05 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/05/7230508.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_7230508
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 H7 Li O8 S, H2 O'
_chemical_formula_sum            'C7 H9 Li O9 S'
_chemical_formula_weight         276.14
_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                82.36(3)
_cell_angle_beta                 75.55(3)
_cell_angle_gamma                65.57(2)
_cell_formula_units_Z            2
_cell_length_a                   6.744(2)
_cell_length_b                   7.4426(15)
_cell_length_c                   11.956(4)
_cell_measurement_reflns_used    2220
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.04
_cell_volume                     528.8(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0551
_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)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                1793
_reflns_number_total             1847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00224j2.cif
_cod_data_source_block           complex5
_cod_depositor_comments
'Adding full bibliography for 7230505--7230512.cif.'
_cod_database_code               7230508
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 0.7712(10) 0.4860(9) 0.0129(6) 0.0453(16) Uani 1 1 d .
S1 S 0.31043(14) 0.76632(12) 0.15577(8) 0.0359(3) Uani 1 1 d .
O1 O 0.5379(4) 0.7251(3) 0.0924(2) 0.0413(6) Uani 1 1 d .
O1W O 0.9572(4) 0.6394(3) -0.0892(2) 0.0449(7) Uani 1 1 d .
H1W1 H 0.8796 0.7607 -0.0992 0.067 Uiso 1 1 d R
H1W2 H 1.0106 0.5871 -0.1549 0.067 Uiso 1 1 d R
O2 O 0.1842(4) 0.7195(3) 0.0895(2) 0.0422(6) Uani 1 1 d .
O2W O 0.7242(4) 0.9577(4) 0.1569(3) 0.0713(10) Uani 1 1 d .
H2W1 H 0.8592 0.8740 0.1496 0.107 Uiso 1 1 d R
H2W2 H 0.6484 0.8950 0.1475 0.107 Uiso 1 1 d R
O3 O 0.1969(4) 0.9671(3) 0.1955(2) 0.0425(6) Uani 1 1 d .
O4 O 0.5446(4) 0.3400(4) 0.1572(2) 0.0535(8) Uani 1 1 d .
H4O H 0.6010 0.2190 0.1579 0.080 Uiso 1 1 d R
O5 O 0.3561(5) 0.2158(4) 0.5599(2) 0.0565(8) Uani 1 1 d .
H5O H 0.2885 0.2744 0.6202 0.085 Uiso 1 1 d R
O6 O 0.1166(4) 0.5242(4) 0.6892(2) 0.0512(7) Uani 1 1 d .
O7 O 0.0202(5) 0.8257(4) 0.6028(2) 0.0577(8) Uani 1 1 d .
H7O H -0.0334 0.8587 0.6700 0.087 Uiso 1 1 d R
C1 C 0.3254(5) 0.6086(5) 0.2790(3) 0.0358(9) Uani 1 1 d .
C2 C 0.4435(6) 0.4016(5) 0.2655(3) 0.0409(9) Uani 1 1 d .
C3 C 0.4501(6) 0.2752(5) 0.3614(3) 0.0435(9) Uani 1 1 d .
H3A H 0.5274 0.1399 0.3525 0.052 Uiso 1 1 calc R
C4 C 0.3431(6) 0.3476(5) 0.4708(3) 0.0408(9) Uani 1 1 d .
C5 C 0.2277(6) 0.5529(5) 0.4850(3) 0.0379(9) Uani 1 1 d .
C6 C 0.2222(6) 0.6796(5) 0.3881(3) 0.0380(9) Uani 1 1 d .
H6A H 0.1472 0.8151 0.3972 0.046 Uiso 1 1 calc R
C7 C 0.1184(6) 0.6300(6) 0.6010(3) 0.0427(9) 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
O2 Li1 O1 142.0(3) 2_665 .
O2 Li1 O1W 103.4(3) 2_665 2_765
O1 Li1 O1W 112.2(3) . 2_765
O2 Li1 O1W 103.1(3) 2_665 .
O1 Li1 O1W 94.0(3) . .
O1W Li1 O1W 83.1(2) 2_765 .
O2 Li1 O4 85.9(2) 2_665 .
O1 Li1 O4 79.1(2) . .
O1W Li1 O4 94.0(3) 2_765 .
O1W Li1 O4 170.9(3) . .
O2 Li1 Li1 107.8(3) 2_665 2_765
O1 Li1 Li1 107.3(3) . 2_765
O1W Li1 Li1 42.07(16) 2_765 2_765
O1W Li1 Li1 41.08(17) . 2_765
O4 Li1 Li1 135.4(4) . 2_765
O3 S1 O1 112.02(15) . .
O3 S1 O2 111.90(14) . .
O1 S1 O2 111.76(14) . .
O3 S1 C1 107.10(15) . .
O1 S1 C1 107.24(15) . .
O2 S1 C1 106.44(15) . .
S1 O1 Li1 131.4(2) . .
Li1 O1W Li1 96.9(2) 2_765 .
Li1 O1W H1W1 128.0 2_765 .
Li1 O1W H1W1 113.1 . .
Li1 O1W H1W2 101.7 2_765 .
Li1 O1W H1W2 107.0 . .
H1W1 O1W H1W2 108.2 . .
S1 O2 Li1 138.9(2) . 2_665
H2W1 O2W H2W2 106.6 . .
C2 O4 Li1 125.6(2) . .
C2 O4 H4O 109.5 . .
Li1 O4 H4O 112.2 . .
C4 O5 H5O 109.3 . .
C7 O7 H7O 108.8 . .
C6 C1 C2 119.2(3) . .
C6 C1 S1 121.7(3) . .
C2 C1 S1 119.1(3) . .
O4 C2 C3 123.5(3) . .
O4 C2 C1 116.8(3) . .
C3 C2 C1 119.7(3) . .
C2 C3 C4 120.8(3) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
O5 C4 C3 117.4(3) . .
O5 C4 C5 122.7(3) . .
C3 C4 C5 119.8(4) . .
C6 C5 C4 119.1(3) . .
C6 C5 C7 121.0(3) . .
C4 C5 C7 119.9(3) . .
C1 C6 C5 121.3(3) . .
C1 C6 H6A 119.3 . .
C5 C6 H6A 119.3 . .
O6 C7 O7 122.7(3) . .
O6 C7 C5 123.5(3) . .
O7 C7 C5 113.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O2 1.966(6) 2_665
Li1 O1 1.983(6) .
Li1 O1W 2.062(6) 2_765
Li1 O1W 2.102(7) .
Li1 O4 2.459(7) .
Li1 Li1 3.115(11) 2_765
S1 O3 1.451(2) .
S1 O1 1.454(2) .
S1 O2 1.459(2) .
S1 C1 1.754(4) .
O1W Li1 2.062(6) 2_765
O1W H1W1 0.8457 .
O1W H1W2 0.8494 .
O2 Li1 1.966(6) 2_665
O2W H2W1 0.8542 .
O2W H2W2 0.8555 .
O4 C2 1.346(4) .
O4 H4O 0.8200 .
O5 C4 1.343(4) .
O5 H5O 0.8200 .
O6 C7 1.230(5) .
O7 C7 1.328(4) .
O7 H7O 0.8198 .
C1 C6 1.374(5) .
C1 C2 1.422(5) .
C2 C3 1.380(5) .
C3 C4 1.384(5) .
C3 H3A 0.9300 .
C4 C5 1.410(5) .
C5 C6 1.392(5) .
C5 C7 1.466(5) .
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
O1W H1W1 O3 0.85 2.12 2.903(3) 153.0 2_675
O1W H1W2 O6 0.85 1.87 2.707(4) 168.5 1_654
O2W H2W1 O2 0.85 2.00 2.828(4) 163.7 1_655
O2W H2W2 O1 0.86 1.96 2.794(3) 165.4 .
O4 H4O O2W 0.82 1.77 2.591(4) 179.1 1_545
O5 H5O O6 0.82 1.91 2.626(4) 146.2 .
O7 H7O O3 0.82 1.99 2.775(4) 159.5 2_576
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 -177.6(3) . .
O2 S1 O1 Li1 -51.1(3) . .
C1 S1 O1 Li1 65.2(3) . .
O2 Li1 O1 S1 43.2(8) 2_665 .
O1W Li1 O1 S1 -115.3(3) 2_765 .
O1W Li1 O1 S1 160.5(2) . .
O4 Li1 O1 S1 -25.5(3) . .
Li1 Li1 O1 S1 -159.9(2) 2_765 .
O2 Li1 O1W Li1 -102.2(3) 2_665 2_765
O1 Li1 O1W Li1 111.9(3) . 2_765
O1W Li1 O1W Li1 0.0 2_765 2_765
O3 S1 O2 Li1 167.1(4) . 2_665
O1 S1 O2 Li1 40.5(4) . 2_665
C1 S1 O2 Li1 -76.3(4) . 2_665
O2 Li1 O4 C2 178.8(3) 2_665 .
O1 Li1 O4 C2 -36.3(4) . .
O1W Li1 O4 C2 75.6(4) 2_765 .
Li1 Li1 O4 C2 67.4(6) 2_765 .
O3 S1 C1 C6 5.8(3) . .
O1 S1 C1 C6 126.2(3) . .
O2 S1 C1 C6 -114.1(3) . .
O3 S1 C1 C2 -175.6(2) . .
O1 S1 C1 C2 -55.2(3) . .
O2 S1 C1 C2 64.6(3) . .
Li1 O4 C2 C3 -134.6(3) . .
Li1 O4 C2 C1 45.3(5) . .
C6 C1 C2 O4 -178.9(3) . .
S1 C1 C2 O4 2.4(4) . .
C6 C1 C2 C3 0.9(5) . .
S1 C1 C2 C3 -177.7(3) . .
O4 C2 C3 C4 179.9(3) . .
C1 C2 C3 C4 0.0(6) . .
C2 C3 C4 O5 179.8(3) . .
C2 C3 C4 C5 -0.7(6) . .
O5 C4 C5 C6 180.0(3) . .
C3 C4 C5 C6 0.5(5) . .
O5 C4 C5 C7 0.8(6) . .
C3 C4 C5 C7 -178.7(3) . .
C2 C1 C6 C5 -1.2(5) . .
S1 C1 C6 C5 177.5(3) . .
C4 C5 C6 C1 0.4(5) . .
C7 C5 C6 C1 179.6(3) . .
C6 C5 C7 O6 179.3(3) . .
C4 C5 C7 O6 -1.6(6) . .
C6 C5 C7 O7 -0.6(5) . .
C4 C5 C7 O7 178.5(3) . .
