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_7063524
_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         'B5 H K O9 Rb'
_chemical_formula_sum            'B5 H K O9 Rb'
_chemical_formula_weight         323.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2h7b25
_audit_creation_date             2024-02-27
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5736(13)
_cell_length_b                   7.5326(12)
_cell_length_c                   13.072(2)
_cell_measurement_reflns_used    2652
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.291
_cell_measurement_theta_min      2.704
_cell_volume                     844.2(2)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_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  0.0776
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5715
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         2.704
_exptl_absorpt_coefficient_mu    6.385
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6063
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.546
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1505
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0197P)^2^+0.0402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                1404
_reflns_number_total             1505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04016c2.cif
_cod_data_source_block           KRB5
_cod_depositor_comments
'Adding full bibliography for 7063524--7063526.cif.'
_cod_database_code               7063524
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Shared sites
{K, Rb1}
{K1, Rb2}
2. Restrained distances
 H8-O8
 0.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(B5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(K) = Uanis(Rb1)
Uanis(Rb1) = Uanis(K)
Uanis(K1) = Uanis(Rb2)
4. Others
 Fixed Sof: K1(0.5) Rb1(0.5) K(0.5) Rb2(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'