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_7720539
_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 O6 Sr1 Zn1'
_chemical_formula_sum            'B2 Be2 F2 O6 Sr Zn'
_chemical_formula_weight         326.63
_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     iterative
_audit_creation_date             2025-11-04
_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                   4.5577(2)
_cell_length_b                   4.5577(2)
_cell_length_c                   7.3840(7)
_cell_measurement_reflns_used    281
_cell_measurement_temperature    287.0
_cell_measurement_theta_max      2.759
_cell_measurement_theta_min      30.391
_cell_volume                     132.835(15)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
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_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      287.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            3459
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.391
_diffrn_reflns_theta_min         2.759
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    14.589
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_density_diffrn    4.083
_exptl_crystal_description       block
_exptl_crystal_F_000             152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.227
_refine_ls_extinction_coef       0.20(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0310P)^2^+0.0063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                271
_reflns_number_total             281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02730f2.cif
_cod_data_source_block           10_300k_0m_a
_cod_original_cell_volume        132.835(17)
_cod_database_code               7720539
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.388
_shelx_estimated_absorpt_t_min   0.158
_olex2_refinement_description
;
;
_shelx_res_checksum              32820
_shelx_hkl_checksum              65099
_olex2_submission_special_instructions 'No special instructions were received'