Sr3BeB6O13: A New Borate in the SrO/BeO/B2O3 System with Novel Tri-Six-Membered Ring (BeB6O15)10- Building Block
Wenjiao Yao; Hongwei Huang; Jiyong Yao; Tao Xu; Xingxing Jiang; Zheshuai Lin; Chuangtian Chen; Inorganic Chemistry 52 (2013) 6136–6141; doi:10.1021/ic400515m

data_4334950
_publ_section_title
;
 Sr3BeB6O13: A New Borate in the SrO/BeO/B2O3 System with Novel
 Tri-Six-Membered Ring (BeB6O15)10- Building Block
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6136
_journal_page_last               6141
_journal_paper_doi               10.1021/ic400515m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B6 Be O13 Sr3'
_chemical_formula_weight         544.73
_chemical_melting_point          1376
_chemical_name_systematic
; 
 tristrontium beryllium hexaborate 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.775(3)
_cell_length_b                   10.029(2)
_cell_length_c                   8.0453(16)
_cell_measurement_reflns_used    4227
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4867
_cell_measurement_theta_min      2.5317
_cell_volume                     1030.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       dtprofit.ref
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9869
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.99
_diffrn_standards_interval_time  2
_exptl_absorpt_coefficient_mu    15.548
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.510
_exptl_crystal_description       Prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0086(3)
_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   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.3332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                1649
_reflns_number_total             1799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400515m_si_002.cif
_cod_data_source_block           Sr3BeB6O13
_cod_database_code               4334950