Crystal structure of dilithium biphenyl-4,4'-di-sulfonate dihydrate.
Kumagai, Hitoshi; Kawata, Satoshi; Ogihara, Nobuhiro; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 22–24; doi:10.1107/S2056989023010411

data_2022962
_publ_section_title
;
 Crystal structure of dilithium biphenyl-4,4'-di-sulfonate dihydrate.
;
_journal_coeditor_code           JP2001
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              22
_journal_page_last               24
_journal_paper_doi               10.1107/S2056989023010411
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Li2 (C12 H8 O6 S2) (H2 O1)2]'
_chemical_formula_moiety         'C12 H12 Li2 O8 S2'
_chemical_formula_sum            'C12 H12 Li2 O8 S2'
_chemical_formula_weight         362.22
_chemical_name_systematic
;
\m-Biphenyl-4,4'-disulfonato-bis(aqualithium)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.994(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.8584(11)
_cell_length_b                   5.3693(4)
_cell_length_c                   8.8636(6)
_cell_measurement_reflns_used    17604
_cell_measurement_temperature    286
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      3.19
_cell_volume                     743.27(9)
_computing_cell_refinement
;
RAPID-AUTO (Rigaku, 1995)
;
_computing_data_collection
;
RAPID-AUTO (Rigaku, 1995)
;
_computing_data_reduction
;
RAPID-AUTO (Rigaku, 1995)
;
_computing_molecular_graphics
;
CrystalStructure 4.3 (Rigaku, 2019
;
_computing_publication_material
;
CrystalStructure 4.3 (Rigaku, 2019)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      286
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         3.914
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             372.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1666
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                1490
_reflns_number_total             1666
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp2001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022962.cif.'
_cod_database_code               2022962
_cod_database_fobs_code          2022962
_shelx_hkl_checksum              20241
_shelx_res_checksum              18681