CN<sub>4</sub>H<sub>7</sub>B<sub>3</sub>O<sub>3</sub>F<sub>2</sub>(OH)<sub>2</sub>: short-wave UV hydroxyfluorooxyborate crystals with large birefringence.
Shen, Chunjie; Zhou, Huan; Hu, Chenhui; Yang, Zhihua; Zhang, Feng; Pan, Shilie; Chemical communications (Cambridge, England) 61 (2025) 16997–17000; doi:10.1039/d5cc04333f

data_7135040
_publ_section_title
;
 CN<sub>4</sub>H<sub>7</sub>B<sub>3</sub>O<sub>3</sub>F<sub>2</sub>(OH)<sub>2</sub>:
 short-wave UV hydroxyfluorooxyborate crystals with large birefringence.
;
_journal_issue                   87
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              16997
_journal_page_last               17000
_journal_paper_doi               10.1039/d5cc04333f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'B3 F2 H2 O5, C H7 N4'
_chemical_formula_sum            'C H9 B3 F2 N4 O5'
_chemical_formula_weight         227.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_audit_update_record
;
2025-07-29 deposited with the CCDC.	2025-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                107.653(9)
_cell_angle_beta                 101.435(9)
_cell_angle_gamma                95.312(9)
_cell_formula_units_Z            2
_cell_length_a                   7.2945(18)
_cell_length_b                   7.969(2)
_cell_length_c                   8.237(2)
_cell_measurement_reflns_used    1515
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.67
_cell_volume                     441.19(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_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       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9116
_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         27.518
_diffrn_reflns_theta_min         2.672
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0540 after correction.
The Ratio of minimum to maximum transmission is 0.8623.
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    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0518P)^2^+0.0897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1349
_reflns_number_total             2040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04333f2.cif
_cod_data_source_block           333
_cod_depositor_comments          'Adding full bibliography for 7135040.cif.'
_cod_original_cell_volume        441.2(2)
_cod_database_code               7135040
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 N4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3)
2.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O1(H1)
;
_shelx_res_checksum              9845
_olex2_submission_special_instructions 'No special instructions were received'