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_7718322
_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         '0.25(B28 H8 O48 Rb4)'
_chemical_formula_sum            'B7 H2 O12 Rb'
_chemical_formula_weight         355.16
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-02-20 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.936(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0996(16)
_cell_length_b                   9.4753(18)
_cell_length_c                   11.653(2)
_cell_measurement_reflns_used    1352
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      26.596
_cell_measurement_theta_min      3.123
_cell_volume                     992.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0890
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         3.124
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.053
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0906 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.8330. 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    2.377
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1150
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0305P)^2^+6.1894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                837
_reflns_number_total             1150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00426h2.cif
_cod_data_source_block           RbB7O10(OH)2
_cod_depositor_comments
'Adding full bibliography for 7718322--7718323.cif.'
_cod_database_code               7718322
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 H007-O007
 0.95 with sigma of 0.01
;
_shelx_res_checksum              879
_shelx_hkl_checksum              36586
_olex2_submission_special_instructions 'No special instructions were received'