Three New Alkaline Beryllium Borates LiBeBO3, Li6Be3B4O12, and Li8Be5B6O18 in the Ternary Phase Diagrams Li2O-BeO-B2O3.
Wang, Shichao; Ye, Ning; Zou, Guohong; Inorganic chemistry 53 (2014) 2742–2748; doi:10.1021/ic5000843

data_4337786
_publ_section_title
;
 Three New Alkaline Beryllium Borates LiBeBO3, Li6Be3B4O12, and
 Li8Be5B6O18 in the Ternary Phase Diagrams Li2O-BeO-B2O3.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2742
_journal_page_last               2748
_journal_paper_doi               10.1021/ic5000843
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'B4 Be3 Li6 O12'
_chemical_formula_weight         303.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.072(17)
_cell_angle_beta                 101.436(14)
_cell_angle_gamma                103.521(15)
_cell_formula_units_Z            2
_cell_length_a                   4.6677(16)
_cell_length_b                   9.025(3)
_cell_length_c                   11.344(5)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.468
_cell_measurement_theta_min      3.5787
_cell_volume                     431.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device
;
        Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.2112
_diffrn_orient_matrix_UB_12      0.0014
_diffrn_orient_matrix_UB_13      0.0704
_diffrn_orient_matrix_UB_21      -0.0073
_diffrn_orient_matrix_UB_22      -0.1126
_diffrn_orient_matrix_UB_23      -0.0418
_diffrn_orient_matrix_UB_31      0.0099
_diffrn_orient_matrix_UB_32      0.0593
_diffrn_orient_matrix_UB_33      -0.0735
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0126
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3313
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.043(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+0.0491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0661
_reflns_number_gt                1623
_reflns_number_total             1734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5000843_si_002.cif
_cod_data_source_block           Li6Be3B4O12_P-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4337786