Crystal structure of Li~3~Ga(BO~3~)~2~
Smith, Robert W.; Holman, Darien; Villa, Eric M.; Acta Crystallographica Section E 73 (2017) 456–458; doi:10.1107/S205698901700295X

data_2242045
_publ_section_title
;
 Crystal structure of Li~3~Ga(BO~3~)~2~
;
_journal_coeditor_code           WM5356
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              456
_journal_page_last               458
_journal_paper_doi               10.1107/S205698901700295X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Li3 Ga (B O3)2'
_chemical_formula_moiety         'B2 Ga Li3 O6'
_chemical_formula_sum            'B2 Ga Li3 O6'
_chemical_formula_weight         208.16
_chemical_name_common            'Lithium gallium borate'
_chemical_name_systematic
;
Trilithium gallium bis(orthoborate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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     dual
_audit_creation_method
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Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                73.346(6)
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_cell_angle_gamma                89.698(5)
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_cell_length_a                   4.8731(3)
_cell_length_b                   6.2429(4)
_cell_length_c                   8.0130(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4450
_cell_measurement_theta_min      2.6490
_cell_volume                     233.54(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
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CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku SCX mini diffractometer'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
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_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2936
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.501
_diffrn_reflns_theta_min         2.653
_exptl_absorpt_coefficient_mu    5.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    2.960
_exptl_crystal_description       plate
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.761
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+0.1042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                1265
_reflns_number_total             1397
_reflns_threshold_expression     'I > 2\s(I)'
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