#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:42:20 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304766 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720539.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720539
loop_
_publ_author_name
'Wu, Tong'
'Kang, Lei'
'Liu, Fan'
'Guo, Ruixin'
'Guo, Shu'
'Huang, Tianhong'
'Shang, Shuangyue'
'Liu, Lijuan'
'Wang, Xiaoyang'
_publ_section_title
;
 SrMBe₂(BO₃)₂F₂(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)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_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       'ω and φ 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0310P)²+0.0063P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.388
_shelx_estimated_absorpt_t_min   0.158
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr01 Sr 1.000000 0.000000 0.500000 0.0084(2) Uani 1 6 d S T P . .
Zn02 Zn 0.000000 0.000000 1.000000 0.0052(2) Uani 1 6 d S T P . .
F003 F 0.666667 0.333333 0.5459(2) 0.0098(4) Uani 1 3 d S T P . .
O004 O 0.3441(2) 0.3703(3) 0.81776(16) 0.0063(3) Uani 1 1 d . . . . .
B005 B 0.333333 0.666667 0.8174(5) 0.0055(6) Uani 1 3 d S T P . .
Be1 Be 0.666667 0.333333 0.7631(6) 0.0063(6) Uani 1 3 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F003 Sr01 F003 180.0 4_756 . ?
F003 Sr01 F003 118.393(17) 4_656 4_766 ?
F003 Sr01 F003 61.607(17) 4_656 1_545 ?
F003 Sr01 F003 118.394(17) 4_756 4_656 ?
F003 Sr01 F003 61.606(17) 4_756 1_545 ?
F003 Sr01 F003 61.606(17) . 4_656 ?
F003 Sr01 F003 61.606(17) . 4_766 ?
F003 Sr01 F003 61.606(17) 4_756 1_655 ?
F003 Sr01 F003 61.607(17) 1_655 4_766 ?
F003 Sr01 F003 118.394(17) . 1_655 ?
F003 Sr01 F003 118.394(17) . 1_545 ?
F003 Sr01 F003 180.0 4_656 1_655 ?
F003 Sr01 F003 118.393(17) 1_655 1_545 ?
F003 Sr01 F003 118.394(17) 4_756 4_766 ?
F003 Sr01 F003 180.0 4_766 1_545 ?
F003 Sr01 O004 98.09(4) 1_655 6_656 ?
F003 Sr01 O004 66.27(4) 4_656 2_655 ?
F003 Sr01 O004 113.73(4) 4_756 6_656 ?
F003 Sr01 O004 66.27(4) 4_756 3_655 ?
F003 Sr01 O004 66.27(4) 4_766 1_655 ?
F003 Sr01 O004 98.09(4) 4_656 3_655 ?
F003 Sr01 O004 81.91(4) 4_656 6_656 ?
F003 Sr01 O004 125.19(4) 4_766 3_655 ?
F003 Sr01 O004 98.09(4) 4_766 2_655 ?
F003 Sr01 O004 54.81(4) 4_756 5_656 ?
F003 Sr01 O004 113.73(4) 1_545 1_655 ?
F003 Sr01 O004 113.73(4) 4_656 5_656 ?
F003 Sr01 O004 66.27(4) . 6_656 ?
F003 Sr01 O004 81.91(4) 4_766 5_656 ?
F003 Sr01 O004 125.19(4) 4_756 2_655 ?
F003 Sr01 O004 125.19(4) 1_545 6_656 ?
F003 Sr01 O004 81.91(4) 4_756 4_656 ?
F003 Sr01 O004 113.73(4) . 3_655 ?
F003 Sr01 O004 98.09(4) . 4_656 ?
F003 Sr01 O004 81.91(4) 1_655 3_655 ?
F003 Sr01 O004 54.81(4) 4_656 4_656 ?
F003 Sr01 O004 54.81(4) 1_545 3_655 ?
F003 Sr01 O004 125.19(4) 1_655 4_656 ?
F003 Sr01 O004 125.19(4) . 5_656 ?
F003 Sr01 O004 113.73(4) 4_766 4_656 ?
F003 Sr01 O004 66.27(4) 1_655 5_656 ?
F003 Sr01 O004 66.27(4) 1_545 4_656 ?
F003 Sr01 O004 98.09(4) 1_545 5_656 ?
F003 Sr01 O004 98.09(4) 4_756 1_655 ?
F003 Sr01 O004 54.81(4) . 2_655 ?
F003 Sr01 O004 81.91(4) . 1_655 ?
F003 Sr01 O004 113.73(4) 1_655 2_655 ?
F003 Sr01 O004 125.19(4) 4_656 1_655 ?
F003 Sr01 O004 81.91(4) 1_545 2_655 ?
F003 Sr01 O004 54.81(4) 1_655 1_655 ?
F003 Sr01 O004 54.81(4) 4_766 6_656 ?
O004 Sr01 O004 59.26(3) 4_656 5_656 ?
O004 Sr01 O004 180.00(5) 4_656 1_655 ?
O004 Sr01 O004 120.74(3) 6_656 2_655 ?
O004 Sr01 O004 120.74(3) 1_655 5_656 ?
O004 Sr01 O004 120.74(3) 4_656 2_655 ?
O004 Sr01 O004 59.26(3) 6_656 5_656 ?
O004 Sr01 O004 180.0 5_656 2_655 ?
O004 Sr01 O004 120.74(3) 3_655 5_656 ?
O004 Sr01 O004 120.74(3) 4_656 3_655 ?
O004 Sr01 O004 180.0 6_656 3_655 ?
O004 Sr01 O004 59.26(3) 1_655 2_655 ?
O004 Sr01 O004 59.26(3) 4_656 6_656 ?
O004 Sr01 O004 59.26(3) 1_655 3_655 ?
O004 Sr01 O004 120.74(3) 1_655 6_656 ?
O004 Sr01 O004 59.26(3) 3_655 2_655 ?
Sr01 Zn02 Sr01 180.0 1_455 1_456 ?
O004 Zn02 Sr01 50.48(3) . 1_455 ?
O004 Zn02 Sr01 50.48(3) 5_557 1_456 ?
O004 Zn02 Sr01 50.48(3) 6_557 1_456 ?
O004 Zn02 Sr01 50.48(3) 2 1_455 ?
O004 Zn02 Sr01 129.52(3) 6_557 1_455 ?
O004 Zn02 Sr01 129.52(3) 2 1_456 ?
O004 Zn02 Sr01 50.48(3) 4_557 1_456 ?
O004 Zn02 Sr01 129.52(3) 3 1_456 ?
O004 Zn02 Sr01 129.52(3) 4_557 1_455 ?
O004 Zn02 Sr01 50.48(3) 3 1_455 ?
O004 Zn02 Sr01 129.52(3) . 1_456 ?
O004 Zn02 Sr01 129.52(3) 5_557 1_455 ?
O004 Zn02 O004 83.84(4) 6_557 4_557 ?
O004 Zn02 O004 96.16(4) 2 4_557 ?
O004 Zn02 O004 180.0 . 4_557 ?
O004 Zn02 O004 96.16(4) 3 4_557 ?
O004 Zn02 O004 83.84(4) 2 3 ?
O004 Zn02 O004 96.16(4) . 5_557 ?
O004 Zn02 O004 96.16(4) 2 6_557 ?
O004 Zn02 O004 83.84(4) . 2 ?
O004 Zn02 O004 96.16(4) 5_557 3 ?
O004 Zn02 O004 180.0 5_557 2 ?
O004 Zn02 O004 180.0 6_557 3 ?
O004 Zn02 O004 96.16(4) . 6_557 ?
O004 Zn02 O004 83.84(4) 5_557 4_557 ?
O004 Zn02 O004 83.84(4) 5_557 6_557 ?
O004 Zn02 O004 83.84(4) . 3 ?
Sr01 F003 Sr01 118.394(17) 1_455 1_565 ?
Sr01 F003 Sr01 118.394(17) . 1_565 ?
Sr01 F003 Sr01 118.394(17) . 1_455 ?
Be1 F003 Sr01 97.34(4) . 1_455 ?
Be1 F003 Sr01 97.34(4) . . ?
Be1 F003 Sr01 97.34(4) . 1_565 ?
Zn02 O004 Sr01 94.71(4) . 1_455 ?
B005 O004 Sr01 107.44(14) . 1_455 ?
B005 O004 Zn02 114.12(12) . . ?
B005 O004 Be1 125.74(10) . . ?
Be1 O004 Sr01 89.58(13) . 1_455 ?
Be1 O004 Zn02 115.26(11) . . ?
O004 B005 O004 119.999(2) 2_665 . ?
O004 B005 O004 120.000(2) 3_565 . ?
O004 B005 O004 120.000(2) 3_565 2_665 ?
Sr01 Be1 Sr01 88.33(9) . 1_565 ?
Sr01 Be1 Sr01 88.33(9) . 1_455 ?
Sr01 Be1 Sr01 88.33(9) 1_455 1_565 ?
F003 Be1 Sr01 53.56(6) . . ?
F003 Be1 Sr01 53.56(6) . 1_565 ?
F003 Be1 Sr01 53.56(6) . 1_455 ?
F003 Be1 O004 104.49(15) . . ?
F003 Be1 O004 104.49(15) . 2_655 ?
F003 Be1 O004 104.49(15) . 3_665 ?
O004 Be1 Sr01 94.34(8) 3_665 . ?
O004 Be1 Sr01 60.89(9) 2_655 . ?
O004 Be1 Sr01 148.94(16) 2_655 1_565 ?
O004 Be1 Sr01 148.94(16) . . ?
O004 Be1 Sr01 94.34(8) . 1_565 ?
O004 Be1 Sr01 60.89(9) 3_665 1_565 ?
O004 Be1 Sr01 148.94(16) 3_665 1_455 ?
O004 Be1 Sr01 60.89(9) . 1_455 ?
O004 Be1 Sr01 94.34(8) 2_655 1_455 ?
O004 Be1 O004 113.96(12) 2_655 . ?
O004 Be1 O004 113.96(12) 2_655 3_665 ?
O004 Be1 O004 113.96(12) 3_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr01 F003 2.6531(3) 4_756 ?
Sr01 F003 2.6531(3) 4_766 ?
Sr01 F003 2.6531(3) 1_655 ?
Sr01 F003 2.6531(3) . ?
Sr01 F003 2.6531(3) 4_656 ?
Sr01 F003 2.6531(3) 1_545 ?
Sr01 O004 2.8578(11) 4_656 ?
Sr01 O004 2.8578(11) 2_655 ?
Sr01 O004 2.8578(11) 3_655 ?
Sr01 O004 2.8578(11) 1_655 ?
Sr01 O004 2.8578(11) 6_656 ?
Sr01 O004 2.8578(11) 5_656 ?
Zn02 O004 2.1148(11) . ?
Zn02 O004 2.1148(11) 4_557 ?
Zn02 O004 2.1148(11) 6_557 ?
Zn02 O004 2.1148(11) 5_557 ?
Zn02 O004 2.1148(11) 2 ?
Zn02 O004 2.1148(11) 3 ?
F003 Be1 1.604(5) . ?
O004 B005 1.3758(11) . ?
O004 Be1 1.6125(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr01 F003 Be1 Sr01 120.000(0) . . . 1_565 ?
Sr01 F003 Be1 Sr01 120.000(0) 1_565 . . 1_455 ?
Sr01 F003 Be1 Sr01 -120.000(0) . . . 1_455 ?
Sr01 F003 Be1 Sr01 -120.000(0) 1_565 . . . ?
Sr01 F003 Be1 Sr01 -120.000(0) 1_455 . . 1_565 ?
Sr01 F003 Be1 O004 -35.37(4) . . . 2_655 ?
Sr01 F003 Be1 O004 84.63(4) . . . 3_665 ?
Sr01 F003 Be1 O004 -35.37(4) 1_565 . . 3_665 ?
Sr01 F003 Be1 O004 84.63(4) 1_565 . . . ?
Sr01 F003 Be1 O004 -155.37(4) 1_455 . . 3_665 ?
Sr01 F003 Be1 O004 84.63(4) 1_455 . . 2_655 ?
Sr01 F003 Be1 O004 -155.37(4) 1_565 . . 2_655 ?
Sr01 F003 Be1 O004 -35.37(4) 1_455 . . . ?
Sr01 F003 Be1 O004 -155.37(4) . . . . ?
Sr01 O004 B005 O004 59.7(3) 1_455 . . 3_565 ?
Sr01 O004 B005 O004 -120.8(2) 1_455 . . 2_665 ?
Sr01 O004 Be1 Sr01 -8.3(3) 1_455 . . . ?
Sr01 O004 Be1 Sr01 85.65(7) 1_455 . . 1_565 ?
Sr01 O004 Be1 F003 32.21(3) 1_455 . . . ?
Sr01 O004 Be1 O004 145.6(2) 1_455 . . 3_665 ?
Sr01 O004 Be1 O004 -81.2(2) 1_455 . . 2_655 ?
Zn02 O004 B005 O004 -43.9(3) . . . 3_565 ?
Zn02 O004 B005 O004 135.7(2) . . . 2_665 ?
Zn02 O004 Be1 Sr01 86.7(3) . . . . ?
Zn02 O004 Be1 Sr01 95.00(8) . . . 1_455 ?
Zn02 O004 Be1 Sr01 -179.35(5) . . . 1_565 ?
Zn02 O004 Be1 F003 127.21(7) . . . . ?
Zn02 O004 Be1 O004 13.8(3) . . . 2_655 ?
Zn02 O004 Be1 O004 -119.36(16) . . . 3_665 ?
B005 O004 Be1 Sr01 -111.3(3) . . . 1_455 ?
B005 O004 Be1 Sr01 -25.7(3) . . . 1_565 ?
B005 O004 Be1 Sr01 -119.66(19) . . . . ?
B005 O004 Be1 F003 -79.1(3) . . . . ?
B005 O004 Be1 O004 167.44(16) . . . 2_655 ?
B005 O004 Be1 O004 34.3(4) . . . 3_665 ?
Be1 O004 B005 O004 162.16(18) . . . 3_565 ?
Be1 O004 B005 O004 -18.3(5) . . . 2_665 ?
