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_7128040
_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           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_creation_date             2021-01-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-28 deposited with the CCDC.	2021-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.9340(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.8464(2)
_cell_length_b                   18.6556(6)
_cell_length_c                   14.1231(5)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    153.0
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.09
_cell_volume                     1276.18(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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)'
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0451
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21588
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.183
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.297
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.5669.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.504
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5826
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0503
_reflns_Friedel_coverage         0.923
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                5458
_reflns_number_total             5826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00701g2.cif
_cod_data_source_block           babof
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128039--7128040.cif.
;
_cod_database_code               7128040
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.278
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.52(2)
 0.48(2)
2. Uiso/Uaniso restraints and constraints
Uanis(B14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_shelx_res_checksum              17096
_olex2_submission_special_instructions 'No special instructions were received'