Lithium bis(2-methyllactato)borate monohydrate
Allen, Joshua L.; Paillard, Elie; Boyle, Paul D.; Henderson, Wesley A.; Acta Crystallographica Section E 68 (2012) m749–; doi:10.1107/S1600536812017540

data_2235278
_publ_section_title
;
 Lithium bis(2-methyllactato)borate monohydrate
;
_journal_coeditor_code           VN2036
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m749
_journal_paper_doi               10.1107/S1600536812017540
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Li (C8 H12 B O6) (H2 O)]'
_chemical_formula_moiety         'C8 H14 B Li O7'
_chemical_formula_sum            'C8 H14 B Li O7'
_chemical_formula_weight         239.94
_chemical_name_systematic
;
poly[[aqualithium(I)]-\m-3,3,8,8-tetramethyl-1,4,6,9-tetraoxa-5\l^4^-
borataspiro[4.4]nonane-2,7-dione]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7034(4)
_cell_length_b                   11.3939(4)
_cell_length_c                   15.8258(5)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.02
_cell_measurement_theta_min      2.72
_cell_volume                     2290.65(13)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  'cif2tables.py (Boyle, 2008)'
_computing_structure_refinement  '<i>XL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker--Nonius Kappa X8 APEXII'
_diffrn_measurement_method       '\w and \f 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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97648
_diffrn_reflns_theta_full        35.90
_diffrn_reflns_theta_max         37.41
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0519P)^2^+0.3146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                4436
_reflns_number_total             5663
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2036.cif
_cod_data_source_block           I
_cod_database_code               2235278
_cod_database_fobs_code          2235278