BaB<sub>4</sub>O<sub>5</sub>F<sub>4</sub> with reversible phase transition featuring unprecedented fundamental building blocks of [B<sub>16</sub>O<sub>21</sub>F<sub>16</sub>] in the <i>α</i>-phase and [B<sub>4</sub>O<sub>6</sub>F<sub>4</sub>] in the <i>β</i>-phase.
Zhang, Wenbin; Guo, Siru; Han, Shujuan; Wang, Liying; Zhou, Xin; Yang, Zhihua; Pan, Shilie; Chemical communications (Cambridge, England) 57 (2021) 4182–4185; doi:10.1039/d1cc00701g

data_7128039
_publ_section_title
;
 BaB<sub>4</sub>O<sub>5</sub>F<sub>4</sub> with reversible phase
 transition featuring unprecedented fundamental building blocks of
 [B<sub>16</sub>O<sub>21</sub>F<sub>16</sub>] in the <i>\a</i>-phase and
 [B<sub>4</sub>O<sub>6</sub>F<sub>4</sub>] in the <i>\b</i>-phase.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4182
_journal_page_last               4185
_journal_paper_doi               10.1039/d1cc00701g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'B4 Ba F4 O5'
_chemical_formula_sum            'B4 Ba F4 O5'
_chemical_formula_weight         336.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-15 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.835(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8350(2)
_cell_length_b                   18.9867(6)
_cell_length_c                   8.4861(3)
_cell_measurement_reflns_used    6928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.57
_cell_volume                     654.57(4)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0426
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.145
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.138
_exptl_absorpt_correction_T_max  0.6927
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0791 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.6049.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colouless
_exptl_crystal_density_diffrn    3.415
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0190(6)
_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   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+0.9959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1429
_reflns_number_total             1510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00701g2.cif
_cod_data_source_block           123
_cod_depositor_comments
'Adding full bibliography for 7128039--7128040.cif.'
_cod_database_code               7128039
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              67702
_olex2_submission_special_instructions 'No special instructions were received'