A triflate and alkynyl protected Ag43 nanocluster with a passivated surface
Li, Ting; Cui, Xiaoqin; Liang, Linfeng; Luo, Cui; Li, Huan; Zhang, Xian-Ming; RSC Advances 10 (2020) 19397–19400; doi:10.1039/D0RA01244K

data_7240563
_publ_section_title
;
 A triflate and alkynyl protected Ag43 nanocluster with a passivated
 surface
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              19397
_journal_page_last               19400
_journal_paper_doi               10.1039/D0RA01244K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'Ag43 C168 F12 O24 S8'
_chemical_formula_sum            'C166 H0.5 Ag43 F24 O28 S8'
_chemical_formula_weight         7793.05
_chemical_name_systematic        Ag43
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_audit_block_doi                 10.5517/ccdc.csd.cc24j11s
_audit_creation_date             2020-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-02 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.117(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8306(5)
_cell_length_b                   27.6106(10)
_cell_length_c                   20.8093(9)
_cell_measurement_reflns_used    11221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0840
_cell_measurement_theta_min      4.2410
_cell_volume                     11391.7(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32060
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.920
_diffrn_reflns_theta_min         4.250
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    30.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.58283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_description       block
_exptl_crystal_F_000             7171
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          1
_refine_diff_density_max         2.051
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.463
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         12005
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      8.448
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1218
_refine_ls_shift/su_max          7.277
_refine_ls_shift/su_mean         0.294
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3819
_refine_ls_wR_factor_ref         0.4054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7816
_reflns_number_total             12005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01244k2.cif
_cod_data_source_block           Ag43
_cod_depositor_comments          'Adding full bibliography for 7240563.cif.'
_cod_original_formula_sum        'C166 H0.50 Ag43 F24 O28 S8'
_cod_database_code               7240563
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.014
_shelx_estimated_absorpt_t_min   0.014
_olex2_refinement_description
;
1. Restrained distances
 C0AA-C5AA
 1.6 with sigma of 0.05
 C35-C24
 1.6 with sigma of 0.05
 C31-C1BA
 1.6 with sigma of 0.01
 O33-S8
 1.8 with sigma of 0.01
 S8-O4
 1.8 with sigma of 0.01
 O51-S13
 1.8 with sigma of 0.01
 F31-F36 \\sim F31-F43 \\sim F36-F43 \\sim F31A-F36A \\sim F31A-F43A \\sim
F36A-F43A
 with sigma of 0.04
 C0BA-S8 \\sim C0BA-F31 \\sim C0BA-F36 \\sim C0BA-F43 \\sim C0BA-F31A \\sim
C0BA-F36A \\sim C0BA-F43A
 with sigma of 0.02
 C31-C36 \\sim C31-C55
 with sigma of 0.02
 C58-C62 \\sim C62A-C68A \\sim C62A-C58A
 with sigma of 0.04
 C44-C00X \\sim C44-C58 \\sim C44-C62 \\sim C44-C68 \\sim C44-C62A \\sim
C44-C68A \\sim C44-C58A
 with sigma of 0.02
 C00L-C91 \\sim C00L-C6AA \\sim C00L-C22 \\sim C00L-C17 \\sim C00L-C6AB \\sim
C00L-C17A \\sim C00L-C22A
 with sigma of 0.02
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O75) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1BA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C5) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(O74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O31) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
4. Rigid body (RIGU) restrains
 F31, F36, F43, C0BA, S8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F31A, F36A, F43A, C0BA, S8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C58, C62, C68, C44, C00X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62A, C68A, C58A, C44, C00X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C6AA, C22, C17, C91, C00L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6AB, C17A, C22A, C91, C00L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F31A)=Sof(F36A)=Sof(F43A)=1-FVAR(1)
 Sof(F31)=Sof(F36)=Sof(F43)=FVAR(1)
 U33(F36A)=2.81162*FVAR(2)
 Sof(C62A)=Sof(C68A)=Sof(C58A)=1-FVAR(2)
 Sof(C58)=Sof(C62)=Sof(C68)=FVAR(2)
 Sof(C6AB)=Sof(C17A)=Sof(C22A)=1-FVAR(3)
 Sof(C6AA)=Sof(C22)=Sof(C17)=FVAR(3)
 Fixed Sof: C37(0.5) C4(0.5)
;
_shelx_res_checksum              93927
_olex2_submission_special_instructions 'No special instructions were received'