BaZnBe<sub>2</sub>(BO<sub>3</sub>)<sub>2</sub>F<sub>2</sub>: a novel zinc-beryllium borate with SBBO-type structure overcoming the polymorphism problem.
Guo, Ruixin; Liu, Xiaomeng; Tao, Ce; Tang, Changcheng; Xia, Mingjun; Liu, Lijuan; Lin, Zheshuai; Wang, Xiaoyang; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2138–2142; doi:10.1039/d0dt04153j

data_7706422
_publ_section_title
;
 BaZnBe<sub>2</sub>(BO<sub>3</sub>)<sub>2</sub>F<sub>2</sub>: a novel
 zinc-beryllium borate with SBBO-type structure overcoming the
 polymorphism problem.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2138
_journal_page_last               2142
_journal_paper_doi               10.1039/d0dt04153j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'B2 Ba1 Be2 F2 O6 Zn1'
_chemical_formula_sum            'B2 Ba Be2 F2 O6 Zn'
_chemical_formula_weight         376.35
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_audit_creation_date             2020-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-06 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.5998(5)
_cell_length_b                   4.5998(5)
_cell_length_c                   7.7037(10)
_cell_measurement_reflns_used    706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9710
_cell_measurement_theta_min      5.0720
_cell_volume                     141.16(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1207
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.294
_diffrn_reflns_theta_min         5.118
_exptl_absorpt_coefficient_mu    11.214
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clorless
_exptl_crystal_density_diffrn    4.427
_exptl_crystal_description       plate
_exptl_crystal_F_000             170
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         193
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0267P)^2^+0.3386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                186
_reflns_number_total             193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04153j2.cif
_cod_data_source_block           exp_6836_pl
_cod_depositor_comments          'Adding full bibliography for 7706422.cif.'
_cod_original_cell_volume        141.16(4)
_cod_database_code               7706422
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.9
_shelx_estimated_absorpt_t_min   0.56
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.001 and
sigma for terminal atoms of 0.002
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
;
_shelx_res_checksum              72038
_olex2_submission_special_instructions 'No special instructions were received'