The solvent-induced isomerization of silver thiolate clusters with symmetry transformation.
Chen, Xu-Ran; Yang, Ling; Tan, Yu-Ling; Yu, Hong; Ni, Chun-Yan; Niu, Zheng; Lang, Jian-Ping; Chemical communications (Cambridge, England) 56 (2020) 3649–3652; doi:10.1039/d0cc01195a

data_7126055
_publ_section_title
;
 The solvent-induced isomerization of silver thiolate clusters with
 symmetry transformation.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3649
_journal_page_last               3652
_journal_paper_doi               10.1039/d0cc01195a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C78 H84 Ag12 F30 N8 O20 S6, C4 F6 O4'
_chemical_formula_sum            'C82 H84 Ag12 F36 N8 O24 S6'
_chemical_formula_weight         3736.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-28
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_audit_update_record
;
2019-12-28 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.930(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8315(8)
_cell_length_b                   29.7018(15)
_cell_length_c                   16.2995(9)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.41
_cell_volume                     6671.4(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            166651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         2.306
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1368 before and 0.0716 after correction. The Ratio of minimum to maximum transmission is 0.7929. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         15365
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0809
_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^)+(0.1018P)^2^+74.8381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9981
_reflns_number_total             15365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01195a2.cif
_cod_data_source_block           b191102d
_cod_depositor_comments
'Adding full bibliography for 7126053--7126055.cif.'
_cod_database_code               7126055
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.761
_shelx_estimated_absorpt_t_min   0.700
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O11-C40 = O12-C40
 1.23 with sigma of 0.02
 F10-C35 = F11-C35 = F12-C35 = F10A-C35A = F11A-C35A = F12A-C35A
 1.35 with sigma of 0.02
 C33-C32
 1.5 with sigma of 0.02
 F16-C41 = F17-C41 = F18-C41
 1.35 with sigma of 0.02
 C34-C35A
 1.5 with sigma of 0.02
 C41-C40
 1.5 with sigma of 0.02
 O11A-C40A = O12A-C40A
 1.23 with sigma of 0.02
 C41A-C40A
 1.5 with sigma of 0.02
 F16A-C41A = F17A-C41A = F18A-C41A
 1.35 with sigma of 0.02
 F14A-C37A = F13A-C37A = F15A-C37A
 1.3 with sigma of 0.02
 C37-C36
 1.5 with sigma of 0.02
 F13B-C37B = F14B-C37B = F15B-C37B
 1.3 with sigma of 0.02
 C37A-C36A
 1.5 with sigma of 0.02
 C37B-C36B
 1.5 with sigma of 0.02
 O11A-O12A
 2.23 with sigma of 0.04
 O12-O11
 2.23 with sigma of 0.04
 N2-C17 \\sim N2-C16 \\sim N2-C18
 with sigma of 0.02
 N2-C17A \\sim N2-C16A \\sim N2-C18A
 with sigma of 0.02
 N3A-C25A \\sim N3A-C26A \\sim N3A-C27A
 with sigma of 0.02
 N3-C25 \\sim N3-C27 \\sim N3-C26
 with sigma of 0.02
 F16A-F17A \\sim F17A-F18A \\sim F18A-F16A
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.02
 F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.02
 F7-C33 \\sim F8-C33 \\sim F9-C33
 with sigma of 0.02
 F16-F17 \\sim F17-F18 \\sim F18-F16
 with sigma of 0.02
 F7B-C33 \\sim F8B-C33 \\sim F9B-C33
 with sigma of 0.02
 F7B-F8B \\sim F8B-F9B \\sim F9B-F7B
 with sigma of 0.02
 F7A-C33 \\sim F8A-C33 \\sim F9A-C33
 with sigma of 0.02
 F1B-C29 \\sim F2B-C29 \\sim F3B-C29
 with sigma of 0.02
 F1A-C29 \\sim F2A-C29 \\sim F3A-C29
 with sigma of 0.02
 F1-C29 \\sim F2-C29 \\sim F3-C29
 with sigma of 0.02
 F10A-F11A \\sim F11A-F12A \\sim F12A-F10A
 with sigma of 0.02
 C16-C17 \\sim C17-C18 \\sim C18-C16
 with sigma of 0.02
 C35A-C34 \\sim C35-C34
 with sigma of 0.02
 C37-F13 \\sim C37-F14 \\sim C37-F15
 with sigma of 0.02
 F13B-F14B \\sim F14B-F15B \\sim F15B-F13B
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.02
 O10-C36A \\sim O9-C36A
 with sigma of 0.02
 O10B-C36B \\sim O9B-C36B
 with sigma of 0.02
 O9B-C36 \\sim O10A-C36
 with sigma of 0.02
3. Restrained planarity
 O12, C40, O11, C41
 with sigma of 0.1
 O12A, O11A, C40A, C41A
 with sigma of 0.1
 O10A, O9A, C36A, C37A
 with sigma of 0.1
 O10A, C36, O9B, C37
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F7A \\sim F8A \\sim F9A: within 3A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 3A
C16 \\sim C16A \\sim C17 \\sim C17A \\sim C18 \\sim C18A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C40A \\sim C41A \\sim F16A \\sim F18A \\sim F17A \\sim O12A \\sim O11A: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
O6 \\sim C32 \\sim O5 \\sim C33: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
N3 \\sim C26 \\sim C27 \\sim C25: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C41 \\sim F16 \\sim F18 \\sim F17 \\sim C40 \\sim O11 \\sim O12: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
O7 \\sim C34 \\sim C35A \\sim F10A \\sim F11A \\sim F12A: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
O9A \\sim O10A \\sim C36A \\sim C37A \\sim F13A \\sim F14A \\sim F15A: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
O10 \\sim C36 \\sim O9B \\sim C37 \\sim F15 \\sim F14 \\sim F13: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
O9B \\sim O10B \\sim C36B \\sim C37B \\sim F13B \\sim F14B \\sim F15B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C22A) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27A) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C16) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18A)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 1*[Sof(F7)+Sof(F8)+Sof(F9)]+1*[Sof(F9A)+Sof(F8A)+Sof(F7A)]+1*[Sof(F7B)+
 Sof(F9B)+Sof(F8B)]=1 with esd of 0.0001
 1*[Sof(F2)+Sof(F1)+Sof(F3)]+1*[Sof(F2A)+Sof(F1A)+Sof(F3A)]+1*[Sof(F3B)+
 Sof(F2B)+Sof(F1B)]=1 with esd of 0.0001
 1*[Sof(C36)+Sof(C37)+Sof(F15)+Sof(F14)+Sof(F13)+Sof(O10)+Sof(O9)]+1*
 [Sof(O10A)+Sof(C36A)+Sof(O9A)+Sof(C37A)+Sof(F14A)+Sof(F13A)+Sof(F15A)]+1*
 [Sof(O9B)+Sof(O10B)+Sof(C36B)+Sof(C37B)+Sof(F14B)+Sof(F13B)+Sof(F15B)]=1 with
 esd of 0.0001
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F9A)=Sof(F8A)=Sof(F7A)=FVAR(2)
 Sof(F7B)=Sof(F9B)=Sof(F8B)=FVAR(3)
 Sof(F2)=Sof(F1)=Sof(F3)=FVAR(4)
 Sof(F2A)=Sof(F1A)=Sof(F3A)=FVAR(5)
 Sof(F3B)=Sof(F2B)=Sof(F1B)=FVAR(6)
 Sof(F12A)=Sof(C35A)=Sof(F11A)=Sof(F10A)=1-FVAR(7)
 Sof(F10)=Sof(F12)=Sof(F11)=Sof(C35)=FVAR(7)
 Sof(C36)=Sof(C37)=Sof(F15)=Sof(F14)=Sof(F13)=Sof(O10)=Sof(O9)=FVAR(8)
 Sof(O10A)=Sof(C36A)=Sof(O9A)=Sof(C37A)=Sof(F14A)=Sof(F13A)=Sof(F15A)=FVAR(9)
 Sof(O9B)=Sof(O10B)=Sof(C36B)=Sof(C37B)=Sof(F14B)=Sof(F13B)=Sof(F15B)=FVAR(10)
 Fixed Sof: F4(0.5) F4A(0.5) F5(0.5) F5A(0.5) F6(0.5) F6A(0.5) N3(0.5)
 N3A(0.5) H23(0.5) H23A(0.5) C22(0.5) C22A(0.5) C21(0.5) H21(0.5) C21A(0.5)
 H21A(0.5) C20(0.5) H20(0.5) C20A(0.5) H20A(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 H26C(0.5) C25A(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C27(0.5) H27A(0.5) H27B(0.5)
 H27C(0.5) C26A(0.5) H26D(0.5) H26E(0.5) H26F(0.5) C25(0.5) H25D(0.5) H25E(0.5)
 H25F(0.5) C27A(0.5) H27D(0.5) H27E(0.5) H27F(0.5) C16(0.5) H16A(0.5) H16B(0.5)
 H16C(0.5) C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5) C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C18(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5) F16(0.5) C41(0.5) F18(0.5)
 F17(0.5) O11(0.5) O12(0.5) C40(0.5) C41A(0.5) F16A(0.5) F18A(0.5) F17A(0.5)
 C40A(0.5) O11A(0.5) O12A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23), C23(H23A), C21(H21), C21A(H21A), C20(H20), C20A(H20A),
 C11(H11), C12(H12), C14(H14), C15(H15), C6(H6), C5(H5), C3(H3), C2(H2)
6.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C25A(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26A(H26D,
 H26E,H26F), C25(H25D,H25E,H25F), C27A(H27D,H27E,H27F), C16(H16A,H16B,H16C),
 C16A(H16D,H16E,H16F), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,
 H18C), C18A(H18D,H18E,H18F), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
  C39(H39A,H39B,H39C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'