Isolation of mixed valence charge-neutral Ag<sub>12</sub>, and dicationic Ag<sub>10</sub> nano-clusters stabilized by carbene-phosphaalkenides.
Francis, Maria; Patra, Asutosh; Salam, Farsana Abdul; Prathapa, Siriyara Jagannatha; Roy, Sudipta; Chemical communications (Cambridge, England) 61 (2025) 1379–1382; doi:10.1039/d4cc05628k

data_7134187
_publ_section_title
;
 Isolation of mixed valence charge-neutral Ag<sub>12</sub>, and dicationic
 Ag<sub>10</sub> nano-clusters stabilized by carbene-phosphaalkenides.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1379
_journal_page_last               1382
_journal_paper_doi               10.1039/d4cc05628k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C124 H186 Ag10 F12 N8 O8 P6 S4'
_chemical_formula_sum            'C124 H186 Ag10 F12 N8 O8 P6 S4'
_chemical_formula_weight         3537.56
_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   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-07-24 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                70.721(2)
_cell_angle_beta                 73.976(2)
_cell_angle_gamma                71.123(2)
_cell_formula_units_Z            2
_cell_length_a                   16.8356(9)
_cell_length_b                   22.3238(14)
_cell_length_c                   26.6877(15)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.6219
_cell_measurement_theta_min      2.2847
_cell_volume                     8796.2(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection
'Bruker APEX4 v2022.1-0'(Bruker AXS Inc., 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III C28'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Four-circle Kappa diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            393575
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.915
_diffrn_reflns_theta_min         1.667
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.253
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1844
_refine_ls_number_reflns         46090
_refine_ls_number_restraints     1116
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1312P)^2^+28.4931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34011
_reflns_number_total             46090
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05628k2.cif
_cod_data_source_block           mo_en_y_01_a_sq
_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 
;
_cod_database_code               7134187
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.875
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              57858
_shelx_hkl_checksum              21904
_shelx_fab_checksum              37338