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_7063323
_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 Cl2 O15'
_chemical_formula_sum            'Ag8 B8 Cl2 O15'
_chemical_formula_weight         1260.34
_chemical_name_systematic        1
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     dual
_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                90
_cell_angle_beta                 95.604(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7794(8)
_cell_length_b                   10.7272(6)
_cell_length_c                   21.5856(12)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.41
_cell_volume                     3175.4(3)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         1.896
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0734 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.8258.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear grayish gray'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    5.273
_exptl_crystal_description       block
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+15.1549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2507
_reflns_number_total             3660
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01687d2.cif
_cod_data_source_block           4711
_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_database_code               7063323
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.432
_shelx_estimated_absorpt_t_min   0.187
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
B2 \\sim Ag8 \\sim O11 \\sim Cl2 \\sim B8 \\sim B4 \\sim O10 \\sim O5 \\sim O7
\\sim O8 \\sim Ag2 \\sim B9 \\sim B5 \\sim Ag6 \\sim Ag4 \\sim B3 \\sim O9
\\sim O6 \\sim O3 \\sim O4 \\sim O12 \\sim Cl1 \\sim O14 \\sim Ag3 \\sim Ag1
\\sim Ag7 \\sim B6 \\sim B7 \\sim Ag5 \\sim B1 \\sim O2 \\sim O1 \\sim O13
\\sim O15: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2
within 2A
Uanis(B7) \\sim Ueq, Uanis(B3) \\sim Ueq, Uanis(B9) \\sim Ueq, Uanis(B8) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(B6) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
;
_shelx_res_checksum              59750
_olex2_submission_special_instructions 'No special instructions were received'