BaZn<sub>3</sub>(BO<sub>3</sub>)<sub>2</sub>F<sub>2</sub>: a new beryllium-free zincoborate with a KBBF-type structure.
Qiu, Haotian; Xia, Ming; Cai, Wenbing; Yang, Zhihua; Liu, Yanli; Mutailipu, Miriding; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 50 (2021) 13216–13219; doi:10.1039/d1dt02356j

data_7708515
_publ_section_title
;
 BaZn<sub>3</sub>(BO<sub>3</sub>)<sub>2</sub>F<sub>2</sub>: a new
 beryllium-free zincoborate with a KBBF-type structure.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13216
_journal_page_last               13219
_journal_paper_doi               10.1039/d1dt02356j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'B2 Ba1 F2 O6 Zn3'
_chemical_formula_sum            'B2 Ba F2 O6 Zn3'
_chemical_formula_weight         489.07
_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             2021-07-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-07 deposited with the CCDC.	2021-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   4.8900(5)
_cell_length_b                   4.8900(5)
_cell_length_c                   7.7146(10)
_cell_measurement_reflns_used    2631
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      4.81
_cell_volume                     159.76(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0156
_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            4094
_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         27.428
_diffrn_reflns_theta_min         2.640
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.239
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0913 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.7054.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.083
_exptl_crystal_description       block
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.087(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0102
_refine_ls_R_factor_gt           0.0098
_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^)+(0.0088P)^2^+0.0560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0245
_refine_ls_wR_factor_ref         0.0245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                243
_reflns_number_total             250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02356j2.cif
_cod_data_source_block           1
_cod_original_cell_volume        159.76(4)
_cod_database_code               7708515
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
;
_shelx_res_checksum              53570
_shelx_hkl_checksum              11765
_olex2_submission_special_instructions 'No special instructions were received'