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_4338444
_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         'B11 Li3 O18'
_chemical_formula_sum            'B11 Li3 O18'
_chemical_formula_weight         427.73
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.906(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7607(8)
_cell_length_b                   7.7737(4)
_cell_length_c                   9.6731(4)
_cell_measurement_reflns_used    2415
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.3890
_cell_measurement_theta_min      3.7110
_cell_volume                     1311.41(11)
_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
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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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.0318
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0327295000
_diffrn_orient_matrix_UB_12      -0.0490339000
_diffrn_orient_matrix_UB_13      -0.0071084000
_diffrn_orient_matrix_UB_21      -0.0227359000
_diffrn_orient_matrix_UB_22      -0.0756204000
_diffrn_orient_matrix_UB_23      -0.0089369000
_diffrn_orient_matrix_UB_31      -0.0082080000
_diffrn_orient_matrix_UB_32      0.0139413000
_diffrn_orient_matrix_UB_33      -0.0738099000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5709
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   analytical
_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) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)'
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.3489
_exptl_crystal_size_mid          0.2814
_exptl_crystal_size_min          0.1354
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0418P)^2^+0.2418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                2215
_reflns_number_total             2864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500331u_si_003.cif
_cod_data_source_block           li2b8o13_6_08112013
_cod_depositor_comments
'Adding full bibliography for 4338443--4338444.cif.'
_cod_original_cell_volume        1311.42(10)
_cod_database_code               4338444
_chemical_oxdiff_formula         Li3B11O18
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;