Syntheses, structures and properties of two new members of the pentaborate family: NaKB<sub>5</sub>O<sub>8</sub>(OH)·H<sub>2</sub>O and KB<sub>5</sub>O<sub>8</sub>·2H<sub>2</sub>O.
Li, Xiaojing; Zhang, Luyong; Li, Fuming; Yang, Zhihua; Hou, Xueling; Zhang, Fangfang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18782–18788; doi:10.1039/d4dt02672a

data_7717285
_publ_section_title
;
 Syntheses, structures and properties of two new members of the
 pentaborate family: NaKB<sub>5</sub>O<sub>8</sub>(OH)&#xb7;H<sub>2</sub>O
 and KB<sub>5</sub>O<sub>8</sub>&#xb7;2H<sub>2</sub>O.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18782
_journal_page_last               18788
_journal_paper_doi               10.1039/d4dt02672a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'B5 H3 K Na O10'
_chemical_formula_sum            'B5 H3 K Na O10'
_chemical_formula_weight         279.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2024-08-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                78.713(3)
_cell_angle_beta                 76.654(2)
_cell_angle_gamma                60.592(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6157(5)
_cell_length_b                   6.6221(5)
_cell_length_c                   11.1837(8)
_cell_measurement_reflns_used    1825
_cell_measurement_temperature    156.0
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      3.58
_cell_volume                     413.33(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      156.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0560
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6945
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         1.880
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.9104.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0249P)^2^+0.2609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1578
_reflns_number_total             1899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02672a2.cif
_cod_data_source_block           nakboh
_cod_depositor_comments
'Adding full bibliography for 7717284--7717285.cif.'
_cod_database_code               7717285
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O2(H1), O1(H3,H2)
;
_shelx_res_checksum              5278
_shelx_hkl_checksum              97412
_olex2_submission_special_instructions 'No special instructions were received'