SrMBe<sub>2</sub>(BO<sub>3</sub>)<sub>2</sub>F<sub>2</sub>(M = Zn, Mg): two SBBO-like compounds obtained by cation regulation.
Wu, Tong; Kang, Lei; Liu, Fan; Guo, Ruixin; Guo, Shu; Huang, Tianhong; Shang, Shuangyue; Liu, Lijuan; Wang, Xiaoyang; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1164–1168; doi:10.1039/d5dt02730f

data_7720538
_publ_section_title
;
 SrMBe<sub>2</sub>(BO<sub>3</sub>)<sub>2</sub>F<sub>2</sub>(M = Zn, Mg):
 two SBBO-like compounds obtained by cation regulation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1164
_journal_page_last               1168
_journal_paper_doi               10.1039/d5dt02730f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'B2 Be2 F2 Mg1 O6 Sr1'
_chemical_formula_sum            'B2 Be2 F2 Mg O6 Sr'
_chemical_formula_weight         285.57
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-11-04 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.5482(4)
_cell_length_b                   4.5482(4)
_cell_length_c                   7.3726(10)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.76
_cell_volume                     132.08(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.457
_diffrn_reflns_theta_min         2.763
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.360
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0634 before and 0.0097 after correction.
The Ratio of minimum to maximum transmission is 0.8335.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    3.590
_exptl_crystal_description       block
_exptl_crystal_F_000             134
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0368P)^2^+0.1693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                281
_reflns_number_total             282
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02730f2.cif
_cod_data_source_block           20230513_n5_mgo_300k_0m
_cod_original_cell_volume        132.08(3)
_cod_database_code               7720538
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              83457
_shelx_hkl_checksum              57607
_olex2_submission_special_instructions 'No special instructions were received'