CsBO(OH)2: a new hydroxyborate with the rare [BO(OH)2] group and a deep ultraviolet cutoff edge
Fan, Jinbin; Zhang, Luyong; Chen, Zilong; Li, Huimin; Yang, Zhihua; Yang, Yun; Zhang, Fangfang; Pan, Shilie; Chemical Communications 61 (2025) 8196–8199; doi:10.1039/D5CC02270C

data_7134478
_publ_section_title
;
 CsBO(OH)2: a new hydroxyborate with the rare [BO(OH)2] group and a deep
 ultraviolet cutoff edge
;
_journal_issue                   45
_journal_name_full               'Chemical Communications'
_journal_page_first              8196
_journal_page_last               8199
_journal_paper_doi               10.1039/D5CC02270C
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'B Cs H2 O3'
_chemical_formula_sum            'B Cs H2 O3'
_chemical_formula_weight         193.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-12-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.12.18 svn.re4d4a415 for OlexSys, GUI svn.r7107)
;
_audit_update_record
;
2025-01-05 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.612(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5268(4)
_cell_length_b                   6.9794(4)
_cell_length_c                   7.8192(4)
_cell_measurement_reflns_used    4361
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.92
_cell_volume                     376.37(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6485
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.175
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.656
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4708
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1024 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.6314.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.419
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0020(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   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         864
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0149P)^2^+0.2834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                799
_reflns_number_total             864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02270c2.cif
_cod_data_source_block           cboh
_cod_depositor_comments          'Adding full bibliography for 7134478.cif.'
_cod_database_code               7134478
_shelx_shelxl_version_number     2018/3
_diffrn_oxdiff_ac3_digest_hkl    41a013c50034a4a9bc1c645ef6e6b5476f6a2a
_olex2_refinement_description
;
1. Restrained distances
 O3-H3 = O1-H1
 0.9 with sigma of 0.01
 H1-O1
 1 with sigma of 0.01
 O3-H3
 1 with sigma of 0.01
;
_shelx_res_checksum              72504
_shelx_hkl_checksum              34231
_olex2_submission_special_instructions 'No special instructions were received'