RbB7O10(OH)2 and NaB11O16(OH)2: alkali metal hydroxyborates with two-dimensional layered structures and large birefringence
Zheng, Yujing; Li, Ke; Huang, Ling; Zhang, Fangfang; Dalton Transactions 54 (2025) 6139–6144; doi:10.1039/D5DT00426H

data_7718323
_publ_section_title
;
 RbB7O10(OH)2 and NaB11O16(OH)2: alkali metal hydroxyborates with
 two-dimensional layered structures and large birefringence
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              6139
_journal_page_last               6144
_journal_paper_doi               10.1039/D5DT00426H
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'B11 H2 Na O18'
_chemical_formula_sum            'B11 H2 Na O18'
_chemical_formula_weight         431.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-01-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2025-02-20 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.199(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1609(17)
_cell_length_b                   10.1654(13)
_cell_length_c                   10.2568(13)
_cell_measurement_reflns_used    3248
_cell_measurement_temperature    98.0
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.51
_cell_volume                     1410.5(3)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      98.0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.967
_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  0.0511
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9349
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.506
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8435.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0048(15)
_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   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0643P)^2^+1.6514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1209
_reflns_number_total             1581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00426h2.cif
_cod_data_source_block           nab11o16(oh)2
_cod_depositor_comments
'Adding full bibliography for 7718322--7718323.cif.'
_cod_database_code               7718323
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2.a Idealised tetrahedral OH refined as rotating group:
 O00A(H00A)
;
_shelx_res_checksum              37425
_shelx_hkl_checksum              10022
_olex2_submission_special_instructions 'No special instructions were received'