#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:41:21 +0300 (Sun, 06 Jul 2025) $
#$Revision: 301079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/37/7063792.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7063792
loop_
_publ_author_name
'Jiang, Yansheng'
'Jia, Hangwei'
'Wang, Wenhu'
'Arif, Muhammad'
'Yan, Xiuling'
'Hou, Xueling'
_publ_section_title
;
 Cation tuning in anionic framework hydroborates: tailored
 deep-ultraviolet optical crystals with large birefringence
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8908
_journal_page_last               8913
_journal_paper_doi               10.1039/D5NJ01198A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'B5 H2 Li O9'
_chemical_formula_sum            'B5 H2 Li O9'
_chemical_formula_weight         207.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-03-01 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.605(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5381(17)
_cell_length_b                   9.068(2)
_cell_length_c                   13.559(4)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      4.31
_cell_volume                     680.7(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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.703
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8090.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1251
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0511
_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/[σ²(Fo²)+(0.0537P)²+0.3327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                847
_reflns_number_total             1251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01198a2.cif
_cod_data_source_block           lib5o7(oh)2
_cod_depositor_comments
'Adding full bibliography for 7063791--7063794.cif.'
_cod_original_cell_volume        680.6(3)
_cod_database_code               7063792
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Restrained distances
 H9-O9
 0.95 with sigma of 0.02
 O1-H1
 0.95 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.8051(4) 0.5579(2) 0.24903(17) 0.0215(6) Uani 1 1 d . . . . .
O6 O 1.1458(4) 0.3019(2) 0.31833(17) 0.0203(6) Uani 1 1 d . . . . .
O8 O 1.3601(4) 0.1092(2) 0.41303(16) 0.0221(6) Uani 1 1 d . . . . .
O2 O 0.4614(4) 0.7220(3) 0.22518(17) 0.0240(7) Uani 1 1 d . . . . .
O9 O 1.2413(5) 0.0680(3) 0.57914(18) 0.0250(7) Uani 1 1 d D . . . .
O7 O 1.0423(5) 0.2443(3) 0.48254(17) 0.0262(7) Uani 1 1 d . . . . .
O1 O 0.2046(5) 0.7617(3) 0.35627(18) 0.0272(7) Uani 1 1 d D . . . .
O5 O 0.8508(5) 0.4398(3) 0.40612(17) 0.0258(7) Uani 1 1 d . . . . .
O4 O 0.5405(5) 0.6056(3) 0.37976(17) 0.0282(7) Uani 1 1 d . . . . .
B5 B 1.2222(8) 0.1392(4) 0.4899(3) 0.0190(9) Uani 1 1 d . . . . .
B2 B 0.6872(7) 0.6729(4) 0.1856(3) 0.0184(9) Uani 1 1 d . . . . .
B4 B 1.0156(8) 0.3300(4) 0.3985(3) 0.0205(9) Uani 1 1 d . . . . .
B3 B 0.7337(8) 0.5337(4) 0.3424(3) 0.0215(9) Uani 1 1 d . . . . .
B1 B 0.4038(8) 0.6963(4) 0.3191(3) 0.0207(9) Uani 1 1 d . . . . .
Li1 Li -0.0204(12) 0.9033(7) 0.3040(4) 0.0250(14) Uani 1 1 d . . . . .
H1 H 0.169(9) 0.748(5) 0.4229(17) 0.065(16) Uiso 1 1 d D . . . .
H9 H 1.379(7) 0.003(5) 0.576(4) 0.10(2) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 O3 Li1 122.8(3) . 2_645 ?
B3 O3 B2 121.2(3) . . ?
B3 O3 Li1 114.7(3) . 2_645 ?
B2 O6 Li1 122.0(3) 2_745 2_645 ?
B4 O6 B2 121.6(3) . 2_745 ?
B4 O6 Li1 113.6(3) . 2_645 ?
B5 O8 B2 122.5(3) . 2_745 ?
B1 O2 B2 122.0(3) . . ?
B5 O9 Li1 126.1(3) . 3_666 ?
B5 O7 B4 120.5(3) . . ?
B1 O1 Li1 133.0(3) . . ?
B4 O5 B3 136.0(3) . . ?
B3 O4 B1 119.3(3) . . ?
O8 B5 O9 124.0(3) . . ?
O8 B5 O7 120.7(3) . . ?
O9 B5 O7 115.2(3) . . ?
O3 B2 O6 107.9(3) . 2_755 ?
O8 B2 O3 108.2(3) 2_755 . ?
O8 B2 O6 111.7(3) 2_755 2_755 ?
O2 B2 O3 111.8(3) . . ?
O2 B2 O6 108.4(3) . 2_755 ?
O2 B2 O8 108.9(3) . 2_755 ?
O6 B4 O7 120.8(3) . . ?
O6 B4 O5 125.2(3) . . ?
O6 B4 Li1 40.5(2) . 2_645 ?
O7 B4 Li1 158.2(3) . 2_645 ?
O5 B4 O7 114.0(3) . . ?
O5 B4 Li1 85.8(2) . 2_645 ?
O3 B3 O5 123.1(3) . . ?
O3 B3 O4 121.5(3) . . ?
O3 B3 Li1 39.56(19) . 2_645 ?
O5 B3 Li1 85.3(2) . 2_645 ?
O4 B3 O5 115.3(3) . . ?
O4 B3 Li1 157.0(3) . 2_645 ?
O2 B1 O1 119.5(3) . . ?
O2 B1 O4 122.0(3) . . ?
O1 B1 O4 118.5(3) . . ?
O3 Li1 O6 102.8(3) 2_655 2_655 ?
O3 Li1 O9 124.6(3) 2_655 3_666 ?
O3 Li1 B4 78.0(2) 2_655 2_655 ?
O3 Li1 B3 25.74(13) 2_655 2_655 ?
O6 Li1 O9 119.9(3) 2_655 3_666 ?
O6 Li1 B4 25.87(13) 2_655 2_655 ?
O6 Li1 B3 78.4(2) 2_655 2_655 ?
O9 Li1 B4 143.6(3) 3_666 2_655 ?
O9 Li1 B3 148.0(3) 3_666 2_655 ?
O1 Li1 O3 102.5(3) . 2_655 ?
O1 Li1 O6 101.9(3) . 2_655 ?
O1 Li1 O9 101.3(3) . 3_666 ?
O1 Li1 B4 100.3(3) . 2_655 ?
O1 Li1 B3 99.7(3) . 2_655 ?
B4 Li1 B3 52.90(16) 2_655 2_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 B2 1.491(5) . ?
O3 B3 1.355(4) . ?
O3 Li1 1.988(7) 2_645 ?
O6 B2 1.493(4) 2_745 ?
O6 B4 1.346(4) . ?
O6 Li1 2.003(6) 2_645 ?
O8 B5 1.337(4) . ?
O8 B2 1.474(5) 2_745 ?
O2 B2 1.445(5) . ?
O2 B1 1.342(4) . ?
O9 B5 1.373(5) . ?
O9 Li1 2.045(6) 3_666 ?
O7 B5 1.380(5) . ?
O7 B4 1.384(5) . ?
O1 B1 1.362(5) . ?
O1 Li1 1.911(7) . ?
O5 B4 1.356(5) . ?
O5 B3 1.364(5) . ?
O4 B3 1.362(5) . ?
O4 B1 1.375(5) . ?
B4 Li1 2.826(7) 2_645 ?
B3 Li1 2.835(7) 2_645 ?
