Bridging behaviour of the 2-thiobarbiturate anion in its complexes with Li^I^ and Na^I^
Golovnev, Nikolay; Molokeev, Maxim; Acta Crystallographica Section C 69 (2013) 704–708; doi:10.1107/S0108270113014078

data_2019040
_publ_section_title
;
 Bridging behaviour of the 2-thiobarbiturate anion in its complexes with
 Li^I^ and Na^I^
;
_journal_coeditor_code           KU3096
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              704
_journal_page_last               708
_journal_paper_doi               10.1107/S0108270113014078
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Li4 (C4 H3 N2 O2 S)4 (H2 O)9] , 2H2 O'
_chemical_formula_moiety         'C16 H30 Li4 N8 O17 S4, 2(H2 O)'
_chemical_formula_sum            'C16 H34 Li4 N8 O19 S4'
_chemical_formula_weight         798.51
_chemical_name_systematic
;\m-Aqua-octaaquabis(\m-2-thiobarbiturato-\k^2^<i>O</i>:<i>O</i>')bis(2-thiobarbiturato-\k<i>O</i>)tetralithium(I)
dihydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1669(16)
_cell_length_b                   7.2059(6)
_cell_length_c                   26.435(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.24
_cell_volume                     3460.6(5)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31550
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.71
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.417
_refine_ls_abs_structure_details 'Flack (1983), with 4988 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9173
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0909P)^2^+0.7869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                7512
_reflns_number_total             9173
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3096.cif
_cod_data_source_block           I
_cod_database_code               2019040
_cod_database_fobs_code          2019040