K, Rb-hydroxyborates series with deep-ultraviolet KRbB5O8(OH) possessing moderate second harmonic generation response
Ababaikeri, Aihaimaitijiang; Pan, Xueting; Hou, Xueling; Han, Jian; New Journal of Chemistry 48 (2024) 19501–19507; doi:10.1039/D4NJ04016C

data_7063526
_publ_section_title
;
 K, Rb-hydroxyborates series with deep-ultraviolet KRbB5O8(OH) possessing
 moderate second harmonic generation response
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19501
_journal_page_last               19507
_journal_paper_doi               10.1039/D4NJ04016C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'B10 H4 K3.3 O19 Rb0.7'
_chemical_formula_sum            'B10 H4 K3.3 O19 Rb0.7'
_chemical_formula_weight         604.99
_chemical_name_systematic        k3.3Rb0.7B10O19(OH)2
_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_block_doi                 10.5517/ccdc.csd.cc2h7b47
_audit_creation_date             2024-02-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.926(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1442(8)
_cell_length_b                   6.9056(3)
_cell_length_c                   13.4447(7)
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      54.986
_cell_measurement_theta_min      4.514
_cell_volume                     1675.57(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      300.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    3.013
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_description       block
_exptl_crystal_F_000             1178
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0487P)^2^+7.9298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1719
_reflns_number_total             1918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04016c2.cif
_cod_data_source_block           555
_cod_depositor_comments
'Adding full bibliography for 7063524--7063526.cif.'
_cod_original_formula_sum        'B10 H4 K3.30 O19 Rb0.70'
_cod_database_code               7063526
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Shared sites
{Rb1, K1}
2. Uiso/Uaniso restraints and constraints
Uanis(Rb1) = Uanis(K1)
3. Others
 Fixed Sof: Rb1(0.35) K1(0.65)
4.a Riding coordinates:
 O8(H8), O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'