Crystal Structures of Li6B4O9 and Li3B11O18 and Application of the Dimensional Reduction Formalism to Lithium Borates.
Rousse, Gwenaëlle; Baptiste, Benoît; Lelong, Gérald; Inorganic chemistry 53 (2014) 6034–6041; doi:10.1021/ic500331u

data_4338443
_publ_section_title
;
 Crystal Structures of Li6B4O9 and Li3B11O18 and Application of the
 Dimensional Reduction Formalism to Lithium Borates.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6034
_journal_page_last               6041
_journal_paper_doi               10.1021/ic500331u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'B4 Li6 O9'
_chemical_formula_sum            'B4 Li6 O9'
_chemical_formula_weight         228.88
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.650(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.31913(15)
_cell_length_b                   23.361(2)
_cell_length_c                   9.1582(4)
_cell_measurement_reflns_used    1226
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7610
_cell_measurement_theta_min      6.1990
_cell_volume                     709.35(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0318
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1590871000
_diffrn_orient_matrix_UB_12      -0.0108213000
_diffrn_orient_matrix_UB_13      0.0411564000
_diffrn_orient_matrix_UB_21      -0.0994267000
_diffrn_orient_matrix_UB_22      0.0268211000
_diffrn_orient_matrix_UB_23      -0.0059151000
_diffrn_orient_matrix_UB_31      -0.1027806000
_diffrn_orient_matrix_UB_32      -0.0092113000
_diffrn_orient_matrix_UB_33      -0.0654767000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2536
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.49
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0515
_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/[\s^2^(Fo^2^)+(0.0609P)^2^+0.3267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                2216
_reflns_number_total             2536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500331u_si_002.cif
_cod_data_source_block           li6b4o9_02022014_crystal1
_cod_depositor_comments
'Adding full bibliography for 4338443--4338444.cif.'
_cod_database_code               4338443
_chemical_oxdiff_formula         'Li6 B4 O9'
_olex2_refinement_description
;
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'