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_7720060
_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         'B10 H Na O17, 2(H4 N), H2 O'
_chemical_formula_sum            'B10 H11 N2 Na O18'
_chemical_formula_weight         458.20
_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_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2qbbw9
_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
;
2025-12-01 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.858(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1044(5)
_cell_length_b                   12.5818(5)
_cell_length_c                   11.5585(4)
_cell_measurement_reflns_used    416
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      2.48
_cell_volume                     1584.06(11)
_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      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27496
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.870
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_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    1.921
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0679P)^2^+0.4943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2650
_reflns_number_total             3645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02928g2.cif
_cod_data_source_block           aaaaa
_cod_depositor_comments
'Adding full bibliography for 7720060--7720061.cif.'
_cod_database_code               7720060
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.976
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H,H,H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 1*[Sof(N2)+Sof(H2A)+Sof(H2B)+Sof(H2C)+Sof(H2D)]+1*[Sof(N3)+Sof(H3A)+Sof(H3B)+
 Sof(H3C)+Sof(H3D)]+1*[Sof(N4)+Sof(H4A)+Sof(H4C)+Sof(H4D)+Sof(H4B)]=1 with esd
 of 0
 Sof(O18B)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(O18A)=Sof(H18A)=Sof(H18B)=FVAR(1)
 Sof(N2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(H2D)=FVAR(2)
 Sof(N3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(H3D)=FVAR(3)
 Sof(N4)=Sof(H4A)=Sof(H4C)=Sof(H4D)=Sof(H4B)=FVAR(4)
 Fixed Uiso: H18A(2)
4.a Riding coordinates:
 O17(H17), N2(H2A,H2B,H2C,H2D), O18A(H18A,H18B), N1(H1A,H1B,H1C,H1D),
 O18B(H18C,H18D), N3(H3A,H3B,H3C,H3D), N4(H4A,H4C,H4D,H4B)
;
_shelx_res_checksum              270
_shelx_hkl_checksum              80931
_olex2_submission_special_instructions 'No special instructions were received'