Lithium difluoro(oxalato)borate tetramethylene sulfone disolvate
Allen, Joshua L.; Boyle, Paul D.; Henderson, Wesley A.; Acta Crystallographica Section E 67 (2011) m533–; doi:10.1107/S1600536811011743

data_2230144
_publ_section_title
;
 Lithium difluoro(oxalato)borate tetramethylene sulfone disolvate
;
_journal_coeditor_code           SI2348
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m533
_journal_paper_doi               10.1107/S1600536811011743
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2Li +, 2C2 B F2 O4 -, 4C4 H8 O2 S'
_chemical_formula_moiety         '2 Li +, 2(C2 B F2 O4 -), 4(C4 H8 O2 S)'
_chemical_formula_sum            'C20 H32 B2 F4 Li2 O16 S4'
_chemical_formula_weight         768.24
_chemical_melting_point          367.85
_chemical_name_systematic
;
Lithium difluoro(oxalato)borate tetramethylene sulfone disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.0101(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9005(4)
_cell_length_b                   5.89170(10)
_cell_length_c                   19.9627(5)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.79
_cell_measurement_theta_min      3.05
_cell_volume                     1571.48(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'cif2tables.py (Boyle, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker--Nonius Kappa X8 APEXII'
_diffrn_measurement_method       'omega and phi 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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59573
_diffrn_reflns_theta_full        33.61
_diffrn_reflns_theta_max         34.98
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.8231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0443
_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/[\s^2^(Fo^2^)+(0.0531P)^2^+0.5209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                4514
_reflns_number_total             6723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2348.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety     'Li +, C2 B F2 O4 -, 2C4 H8 O2 S'
_cod_original_formula_iupac      'Li +, C2 B F2 O4 -, 2C4 H8 O2 S'
_cod_original_formula_sum        'C10 H16 B F2 Li O8 S2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     384.12
_cod_database_code               2230144
_cod_database_fobs_code          2230144