New type of complex alkali and alkaline earth metal borates with isolated (B12O24)(12-) anionic group.
Wu, Hongping; Yu, Hongwei; Pan, Shilie; Jiao, Anqing; Han, Jian; Wu, Kui; Han, Shujuan; Li, Hongyi; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4886–4891; doi:10.1039/c3dt53115e

data_7028672
_publ_section_title
;
 New type of complex alkali and alkaline earth metal borates with isolated
 (B12O24)(12-) anionic group.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4886
_journal_page_last               4891
_journal_paper_doi               10.1039/c3dt53115e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'B12 K3 Li9 O24'
_chemical_formula_weight         693.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.2106(12)
_cell_length_b                   9.2106(12)
_cell_length_c                   19.705(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1447.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3018
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.835
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0055(8)
_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   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0320P)^2^+1.5642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                694
_reflns_number_total             757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53115e.txt
_cod_data_source_block           yhw2011081203_0m
_cod_depositor_comments
;

2018-09-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'B4 K Li3 O8'
_cod_original_formula_weight         231.16
_cod_original_formula_units_Z            9
_cod_original_cell_volume        1447.7(4)
_cod_database_code               7028672