CsB(OH)<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub> and Na(NH<sub>4</sub>)<sub>2</sub>B<sub>10</sub>O<sub>16</sub>OH(H<sub>2</sub>O): a hydroxylation modification strategy regulates the borate structures and optical properties.
Wulamu, Kelibinuer; Yan, Ziting; Chu, Dongdong; Lu, Juanjuan; Zhang, Yanhui; Du, Hong; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3521–3527; doi:10.1039/d5dt02928g

data_7720061
_publ_section_title
;
 CsB(OH)<sub>4</sub>(H<sub>2</sub>O)<sub>2</sub> and
 Na(NH<sub>4</sub>)<sub>2</sub>B<sub>10</sub>O<sub>16</sub>OH(H<sub>2</sub>O):
 a hydroxylation modification strategy regulates the borate structures and
 optical properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3521
_journal_page_last               3527
_journal_paper_doi               10.1039/d5dt02928g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'B Cs H8 O6'
_chemical_formula_sum            'B Cs H8 O6'
_chemical_formula_weight         247.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-12-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-04 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1565(13)
_cell_length_b                   6.0425(7)
_cell_length_c                   17.3444(17)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.55
_cell_volume                     1274.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.953
_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  0.0456
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11833
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         2.348
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.768
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.7385.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_extinction_coef       0.0173(5)
_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    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0133P)^2^+0.3414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                2692
_reflns_number_total             2743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02928g2.cif
_cod_data_source_block           aaa_pl
_cod_depositor_comments
'Adding full bibliography for 7720060--7720061.cif.'
_cod_database_code               7720061
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.72108
 0.27892
2. Restrained distances
 H1-O1
 0.95 with sigma of 0.005
 H4-O4
 0.95 with sigma of 0.005
3. Others
 Fixed Z: B2(-0.18732)
4.a Riding coordinates:
 O12(H12A,H12B), O11(H11A,H11B)
4.b Free rotating group:
 O10(H10A,H10B), O9(H9A,H9B)
;
_shelx_res_checksum              46394
_shelx_hkl_checksum              31033
_olex2_submission_special_instructions 'No special instructions were received'