#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:11:31 +0300 (Wed, 05 May 2021) $
#$Revision: 264891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128039
loop_
_publ_author_name
'Zhang, Wenbin'
'Guo, Siru'
'Han, Shujuan'
'Wang, Liying'
'Zhou, Xin'
'Yang, Zhihua'
'Pan, Shilie'
_publ_section_title
;
 BaB₄O₅F₄ with reversible phase
 transition featuring unprecedented fundamental building blocks of
 [B₁₆O₂₁F₁₆] in the α-phase and
 [B₄O₆F₄] in the β-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       'φ and ω 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 λ/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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0160P)²+0.9959P] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -1.2622(4) -0.19426(8) -0.9159(2) 0.0197(3) Uani 1 1 d . . . . .
F2 F 0.3176(6) -0.47734(11) -0.8050(4) 0.0443(6) Uani 1 1 d . . . . .
F3 F -0.0103(5) -0.53601(11) -0.7492(3) 0.0484(7) Uani 1 1 d . . . . .
F4 F 0.2967(7) -0.44694(14) -0.5585(3) 0.0809(12) Uani 1 1 d . . . . .
O1 O -1.0643(4) -0.28124(9) -1.0313(3) 0.0138(4) Uani 1 1 d . . . . .
O2 O -0.5856(4) -0.34545(9) -0.9368(2) 0.0138(4) Uani 1 1 d . . . . .
O3 O -0.5921(4) -0.26387(9) -0.7262(3) 0.0127(4) Uani 1 1 d . . . . .
O4 O -0.1477(5) -0.41916(10) -0.8541(3) 0.0167(4) Uani 1 1 d . . . . .
O5 O -0.1184(4) -0.34089(9) -0.6216(3) 0.0148(4) Uani 1 1 d . . . . .
B1 B -0.7479(7) -0.29544(14) -0.8961(4) 0.0109(5) Uani 1 1 d . . . . .
B2 B -1.2592(7) -0.21732(15) -1.0754(4) 0.0116(5) Uani 1 1 d . . . . .
B3 B 0.1115(8) -0.46782(15) -0.7407(4) 0.0157(6) Uani 1 1 d . . . . .
B4 B -0.2748(7) -0.36920(14) -0.7959(4) 0.0133(6) Uani 1 1 d . . . . .
Ba1 Ba 0.46357(4) -0.38243(2) -0.24995(2) 0.01337(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 F1 Ba1 152.03(15) . 4_355 ?
B3 F2 Ba1 110.21(16) . 3_644 ?
B3 F3 Ba1 97.32(16) . 3_644 ?
B3 F3 Ba1 148.22(19) . 3_544 ?
Ba1 F3 Ba1 114.38(7) 3_544 3_644 ?
B3 F4 Ba1 159.9(2) . . ?
B1 O1 B2 131.4(2) . . ?
B1 O1 Ba1 124.75(15) . 1_354 ?
B2 O1 Ba1 102.79(14) . 1_354 ?
B1 O2 B4 119.9(2) . . ?
B1 O2 Ba1 137.42(16) . 1_454 ?
B4 O2 Ba1 97.05(16) . 1_454 ?
B1 O3 B2 122.7(2) . 4_656 ?
B1 O3 Ba1 112.44(15) . 4_455 ?
B2 O3 Ba1 101.67(14) 4_656 4_455 ?
B3 O4 Ba1 135.62(16) . 1_454 ?
B4 O4 B3 127.6(2) . . ?
B4 O4 Ba1 96.66(16) . 1_454 ?
B2 O5 Ba1 103.11(14) 4_656 . ?
B4 O5 B2 121.9(2) . 4_656 ?
B4 O5 Ba1 134.35(16) . . ?
O1 B1 O2 117.2(2) . . ?
O1 B1 O3 122.5(2) . . ?
O3 B1 O2 120.3(2) . . ?
F1 B2 O1 110.4(2) . . ?
F1 B2 O3 109.5(2) . 4_455 ?
F1 B2 O5 105.5(2) . 4_455 ?
F1 B2 Ba1 119.24(16) . 1_354 ?
O1 B2 O3 105.9(2) . 4_455 ?
O1 B2 O5 111.7(2) . 4_455 ?
O1 B2 Ba1 52.65(12) . 1_354 ?
O3 B2 O5 113.8(2) 4_455 4_455 ?
O3 B2 Ba1 53.64(12) 4_455 1_354 ?
O5 B2 Ba1 135.19(17) 4_455 1_354 ?
F2 B3 F3 103.3(2) . . ?
F2 B3 O4 112.0(2) . . ?
F3 B3 O4 111.7(2) . . ?
F4 B3 F2 108.4(3) . . ?
F4 B3 F3 109.0(3) . . ?
F4 B3 O4 112.0(2) . . ?
O2 B4 Ba1 58.56(13) . 1_454 ?
O4 B4 O2 113.8(2) . . ?
O4 B4 Ba1 59.55(14) . 1_454 ?
O5 B4 O2 120.8(2) . . ?
O5 B4 O4 125.3(2) . . ?
O5 B4 Ba1 157.59(19) . 1_454 ?
F1 Ba1 F2 109.69(5) 4_756 3_644 ?
F1 Ba1 F3 67.59(5) 4_756 3_644 ?
F1 Ba1 O2 129.33(5) 4_756 1_656 ?
F1 Ba1 O3 67.22(5) 4_756 4_656 ?
F1 Ba1 O4 121.23(5) 4_756 1_656 ?
F1 Ba1 O5 76.31(5) 4_756 . ?
F1 Ba1 B2 63.93(6) 4_756 1_756 ?
F1 Ba1 B4 123.46(6) 4_756 1_656 ?
F2 Ba1 F3 43.47(6) 3_644 3_644 ?
F2 Ba1 O2 106.86(6) 3_644 1_656 ?
F2 Ba1 O4 68.39(6) 3_644 1_656 ?
F2 Ba1 O5 118.78(7) 3_644 . ?
F2 Ba1 B2 140.72(7) 3_644 1_756 ?
F2 Ba1 B4 90.40(7) 3_644 1_656 ?
F3 Ba1 F1 154.95(6) 3_544 4_756 ?
F3 Ba1 F2 71.74(6) 3_544 3_644 ?
F3 Ba1 F3 114.38(7) 3_544 3_644 ?
F3 Ba1 O1 140.73(7) 3_544 1_756 ?
F3 Ba1 O2 70.54(7) 3_544 1_656 ?
F3 Ba1 O3 117.49(6) 3_544 4_656 ?
F3 Ba1 O4 83.10(6) 3_544 1_656 ?
F3 Ba1 O5 81.29(6) 3_544 . ?
F3 Ba1 B2 109.17(6) 3_644 1_756 ?
F3 Ba1 B2 131.26(8) 3_544 1_756 ?
F3 Ba1 B4 104.60(7) 3_644 1_656 ?
F3 Ba1 B4 81.06(7) 3_544 1_656 ?
F4 Ba1 F1 73.22(9) . 4_756 ?
F4 Ba1 F2 66.58(7) . 3_644 ?
F4 Ba1 F3 63.61(7) . 3_644 ?
F4 Ba1 F3 85.30(10) . 3_544 ?
F4 Ba1 O1 133.87(10) . 1_756 ?
F4 Ba1 O2 155.67(10) . 1_656 ?
F4 Ba1 O3 123.40(7) . 4_656 ?
F4 Ba1 O4 134.90(6) . 1_656 ?
F4 Ba1 O5 57.13(6) . . ?
F4 Ba1 B2 134.91(10) . 1_756 ?
F4 Ba1 B4 156.06(8) . 1_656 ?
O1 Ba1 F1 62.41(5) 1_756 4_756 ?
O1 Ba1 F2 116.39(6) 1_756 3_644 ?
O1 Ba1 F3 87.34(6) 1_756 3_644 ?
O1 Ba1 O2 70.42(5) 1_756 1_656 ?
O1 Ba1 O3 49.12(5) 1_756 4_656 ?
O1 Ba1 O4 67.22(5) 1_756 1_656 ?
O1 Ba1 O5 119.05(5) 1_756 . ?
O1 Ba1 B2 24.56(6) 1_756 1_756 ?
O1 Ba1 B4 61.31(6) 1_756 1_656 ?
O2 Ba1 F3 128.87(6) 1_656 3_644 ?
O2 Ba1 O4 46.98(5) 1_656 1_656 ?
O2 Ba1 O5 114.17(5) 1_656 . ?
O2 Ba1 B2 65.51(6) 1_656 1_756 ?
O2 Ba1 B4 24.38(6) 1_656 1_656 ?
O3 Ba1 F2 165.39(6) 4_656 3_644 ?
O3 Ba1 F3 128.01(5) 4_656 3_644 ?
O3 Ba1 O2 68.51(5) 4_656 1_656 ?
O3 Ba1 O4 100.45(5) 4_656 1_656 ?
O3 Ba1 O5 75.03(5) 4_656 . ?
O3 Ba1 B2 24.69(6) 4_656 1_756 ?
O3 Ba1 B4 80.47(6) 4_656 1_656 ?
O4 Ba1 F3 82.16(6) 1_656 3_644 ?
O4 Ba1 O5 159.22(5) 1_656 . ?
O4 Ba1 B2 82.14(6) 1_656 1_756 ?
O4 Ba1 B4 23.79(6) 1_656 1_656 ?
O5 Ba1 F3 116.87(6) . 3_644 ?
O5 Ba1 B2 98.02(6) . 1_756 ?
O5 Ba1 B4 138.52(6) . 1_656 ?
B4 Ba1 B2 67.53(7) 1_656 1_756 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B2 1.430(3) . ?
F1 Ba1 2.8082(16) 4_355 ?
F2 B3 1.383(4) . ?
F2 Ba1 2.8091(19) 3_644 ?
F3 B3 1.408(4) . ?
F3 Ba1 3.067(2) 3_644 ?
F3 Ba1 2.680(2) 3_544 ?
F4 B3 1.359(4) . ?
F4 Ba1 2.591(2) . ?
O1 B1 1.351(3) . ?
O1 B2 1.456(3) . ?
O1 Ba1 2.7842(18) 1_354 ?
O2 B1 1.390(3) . ?
O2 B4 1.394(3) . ?
O2 Ba1 2.8802(19) 1_454 ?
O3 B1 1.352(3) . ?
O3 B2 1.457(3) 4_656 ?
O3 Ba1 2.8086(18) 4_455 ?
O4 B3 1.429(3) . ?
O4 B4 1.361(3) . ?
O4 Ba1 2.9078(19) 1_454 ?
O5 B2 1.459(3) 4_656 ?
O5 B4 1.355(4) . ?
O5 Ba1 2.9769(18) . ?
B2 Ba1 3.415(3) 1_354 ?
B4 Ba1 3.350(3) 1_454 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 B2 F1 -56.7(4) . . . . ?
B1 O1 B2 O3 -175.1(2) . . . 4_455 ?
B1 O1 B2 O5 60.5(4) . . . 4_455 ?
B1 O1 B2 Ba1 -168.4(3) . . . 1_354 ?
B1 O2 B4 O4 178.6(2) . . . . ?
B1 O2 B4 O5 -4.3(4) . . . . ?
B1 O2 B4 Ba1 -158.0(2) . . . 1_454 ?
B2 O1 B1 O2 -150.0(3) . . . . ?
B2 O1 B1 O3 31.0(4) . . . . ?
B2 O3 B1 O1 175.4(2) 4_656 . . . ?
B2 O3 B1 O2 -3.5(4) 4_656 . . . ?
B2 O5 B4 O2 -2.7(4) 4_656 . . . ?
B2 O5 B4 O4 174.0(2) 4_656 . . . ?
B2 O5 B4 Ba1 78.8(6) 4_656 . . 1_454 ?
B3 O4 B4 O2 -160.8(2) . . . . ?
B3 O4 B4 O5 22.3(4) . . . . ?
B3 O4 B4 Ba1 176.1(3) . . . 1_454 ?
B4 O2 B1 O1 -171.6(2) . . . . ?
B4 O2 B1 O3 7.4(4) . . . . ?
B4 O4 B3 F2 -140.8(3) . . . . ?
B4 O4 B3 F3 103.8(3) . . . . ?
B4 O4 B3 F4 -18.8(4) . . . . ?
Ba1 F1 B2 O1 -159.2(2) 4_355 . . . ?
Ba1 F1 B2 O3 -42.9(4) 4_355 . . 4_455 ?
Ba1 F1 B2 O5 80.0(4) 4_355 . . 4_455 ?
Ba1 F1 B2 Ba1 -101.4(3) 4_355 . . 1_354 ?
Ba1 F2 B3 F3 -24.2(3) 3_644 . . . ?
Ba1 F2 B3 F4 91.4(2) 3_644 . . . ?
Ba1 F2 B3 O4 -144.55(18) 3_644 . . . ?
Ba1 F3 B3 F2 20.8(2) 3_644 . . . ?
Ba1 F3 B3 F2 -163.2(3) 3_544 . . . ?
Ba1 F3 B3 F4 -94.4(2) 3_644 . . . ?
Ba1 F3 B3 F4 81.7(4) 3_544 . . . ?
Ba1 F3 B3 O4 141.4(2) 3_644 . . . ?
Ba1 F3 B3 O4 -42.6(5) 3_544 . . . ?
Ba1 F4 B3 F2 145.2(7) . . . . ?
Ba1 F4 B3 F3 -103.0(8) . . . . ?
Ba1 F4 B3 O4 21.2(9) . . . . ?
Ba1 O1 B1 O2 43.7(3) 1_354 . . . ?
Ba1 O1 B1 O3 -135.2(2) 1_354 . . . ?
Ba1 O1 B2 F1 111.79(18) 1_354 . . . ?
Ba1 O1 B2 O3 -6.6(2) 1_354 . . 4_455 ?
Ba1 O1 B2 O5 -131.08(17) 1_354 . . 4_455 ?
Ba1 O2 B1 O1 41.7(4) 1_454 . . . ?
Ba1 O2 B1 O3 -139.4(2) 1_454 . . . ?
Ba1 O2 B4 O4 -23.3(2) 1_454 . . . ?
Ba1 O2 B4 O5 153.8(2) 1_454 . . . ?
Ba1 O3 B1 O1 -62.9(3) 4_455 . . . ?
Ba1 O3 B1 O2 118.1(2) 4_455 . . . ?
Ba1 O4 B3 F2 33.7(4) 1_454 . . . ?
Ba1 O4 B3 F3 -81.7(3) 1_454 . . . ?
Ba1 O4 B3 F4 155.7(2) 1_454 . . . ?
Ba1 O4 B4 O2 23.1(2) 1_454 . . . ?
Ba1 O4 B4 O5 -153.9(3) 1_454 . . . ?
Ba1 O5 B4 O2 166.24(16) . . . . ?
Ba1 O5 B4 O4 -17.0(4) . . . . ?
Ba1 O5 B4 Ba1 -112.2(4) . . . 1_454 ?
