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_7063325
_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         'Ag11 B8 I3 O16'
_chemical_formula_sum            'Ag11 B8 I3 O16'
_chemical_formula_weight         1909.75
_chemical_name_systematic        4
_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                 93.0620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4121(5)
_cell_length_b                   12.5734(4)
_cell_length_c                   25.1948(9)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.34
_cell_volume                     4242.7(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 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32864
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.619
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    14.354
_exptl_absorpt_correction_T_max  0.5208
_exptl_absorpt_correction_T_min  0.3473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0574 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.6669.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    5.980
_exptl_crystal_description       block
_exptl_crystal_F_000             6752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.000192(5)
_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   1.077
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0084P)^2^+61.4357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4403
_reflns_number_total             4866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01687d2.cif
_cod_data_source_block           9771
_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               7063325
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.328
_shelx_estimated_absorpt_t_min   0.222
_olex2_refinement_description
;
1. Restrained distances
 Ag12-O16 \\sim Ag11-O16
 with sigma of 0.02
2. Others
 Sof(Ag11)=1-FVAR(1)
 Sof(Ag12)=FVAR(1)
;
_shelx_res_checksum              85805
_olex2_submission_special_instructions 'No special instructions were received'