Expanding silver fluorooxoborate crystal chemistry: Ag<sub>2</sub>B<sub>5</sub>O<sub>8</sub>F with 3D double interpenetrating frameworks and Ag<sub>3</sub>B<sub>5</sub>O<sub>8</sub>F<sub>2</sub> with 2D layers.
Volkov, Sergey; Yang, Xia; Kireev, Vadim; Banaru, Alexander; Han, Shujuan; Gosteva, Alevtina; Arsent'ev, Maxim; Charkin, Dmitri; Povolotskiy, Alexey; Savchenko, Yevgeny; Krzhizhanovskaya, Maria; Vorobiev, Stepan; Vaitieva, Yulia; Aksenov, Sergey; Zhang, Fangfang; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6020–6024; doi:10.1039/d5dt00263j

data_7718345
_publ_section_title
;
 Expanding silver fluorooxoborate crystal chemistry:
 Ag<sub>2</sub>B<sub>5</sub>O<sub>8</sub>F with 3D double interpenetrating
 frameworks and Ag<sub>3</sub>B<sub>5</sub>O<sub>8</sub>F<sub>2</sub> with
 2D layers.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6020
_journal_page_last               6024
_journal_paper_doi               10.1039/d5dt00263j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ag3 B5 F2 O8'
_chemical_formula_weight         543.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2024-10-28 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.338(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8855(2)
_cell_length_b                   10.3111(3)
_cell_length_c                   9.4299(3)
_cell_measurement_reflns_used    7288
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.68
_cell_measurement_theta_min      3.87
_cell_volume                     766.52(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.84
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11980
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         3.41
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.659
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.7109
_exptl_crystal_description       prizm
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.31
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_number_constraints    0
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.0300
_refine_ls_shift/su_mean         0.0045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0248
_reflns_number_gt                1543
_reflns_number_total             1875
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt00263j2.cif
_cod_data_source_block           Ag3B5O8F2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718344--7718345.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               7718345