Exploration of silver borates with diverse low-dimensional anion frameworks by introducing monovalent heteroanions
Huai, Lei; Liu, Wenlong; Zhang, Bei-Bei; Tang, Ru-Ling; Lv, Yi-Lei; Wei, Yue-Qi; Guo, Sheng-Ping; New Journal of Chemistry 48 (2024) 13805–13813; doi:10.1039/D4NJ01687D

data_7063324
_publ_section_title
;
 Exploration of silver borates with diverse low-dimensional anion
 frameworks by introducing monovalent heteroanions
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13805
_journal_page_last               13813
_journal_paper_doi               10.1039/D4NJ01687D
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'Ag8 B8 Br H O16'
_chemical_formula_sum            'Ag8 B8 Br H O16'
_chemical_formula_weight         1286.36
_chemical_name_systematic        1282
_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   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                79.5730(10)
_cell_angle_beta                 89.3170(10)
_cell_angle_gamma                75.2420(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7338(3)
_cell_length_b                   8.8080(3)
_cell_length_c                   10.8986(3)
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.543
_cell_measurement_theta_min      2.433
_cell_volume                     796.84(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14111
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.413
_exptl_absorpt_coefficient_mu    12.212
_exptl_absorpt_correction_T_max  0.5239
_exptl_absorpt_correction_T_min  0.4320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0727 before and 0.0430 after correction.
The Ratio of minimum to maximum transmission is 0.8246.
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    5.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.099
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.00359(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+4.0360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3195
_reflns_number_total             3653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01687d2.cif
_cod_data_source_block           ag8b8br(oh)o15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 7063322--7063325.cif.
;
_cod_original_formula_sum        'Ag8 H B8 Br O16'
_cod_database_code               7063324
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.375
_shelx_estimated_absorpt_t_min   0.300
_olex2_refinement_description
;
;
_shelx_res_checksum              59135
_olex2_submission_special_instructions 'No special instructions were received'