Ba(B<sub>2</sub>OF<sub>3</sub>(OH)<sub>2</sub>)<sub>2</sub> with well-ordered OH/F anions and a unique B<sub>2</sub>OF<sub>3</sub>(OH)<sub>2</sub> dimer.
Gai, Minqiang; Wang, Ying; Tong, Tinghao; Wang, Liying; Yang, Zhihua; Zhou, Xin; Pan, Shilie; Chemical communications (Cambridge, England) 56 (2020) 3301–3304; doi:10.1039/c9cc06532f

data_7125980
_publ_section_title
;
 Ba(B<sub>2</sub>OF<sub>3</sub>(OH)<sub>2</sub>)<sub>2</sub> with
 well-ordered OH/F anions and a unique
 B<sub>2</sub>OF<sub>3</sub>(OH)<sub>2</sub> dimer.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3301
_journal_page_last               3304
_journal_paper_doi               10.1039/c9cc06532f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '0.5(B8 Ba2 F12 H8 O12)'
_chemical_formula_sum            'B4 Ba F6 H4 O6'
_chemical_formula_weight         394.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-16 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.960(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.803(2)
_cell_length_b                   7.008(2)
_cell_length_c                   9.588(3)
_cell_measurement_reflns_used    1380
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      4.18
_cell_volume                     456.5(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0179
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1398
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         4.178
_exptl_absorpt_coefficient_mu    4.461
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0286 after correction.
The Ratio of minimum to maximum transmission is 0.8761.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.109
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0144
_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^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0334
_refine_ls_wR_factor_ref         0.0334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                565
_reflns_number_total             565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06532f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7125980.cif.'
_cod_original_cell_volume        456.5(3)
_cod_original_formula_sum        'B4 H4 Ba F6 O6'
_cod_database_code               7125980
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.642
_shelx_estimated_absorpt_t_min   0.504
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
;
_shelx_res_checksum              35625
_olex2_submission_special_instructions 'No special instructions were received'