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_7126054
_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 H78 Ag12 F36 N6 O24 S6, C6 H14 N2 O2'
_chemical_formula_sum            'C84 H92 Ag12 F36 N8 O26 S6'
_chemical_formula_weight         3800.45
_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_hydrogens   geom
_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                 114.615(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2957(17)
_cell_length_b                   20.8495(10)
_cell_length_c                   22.4448(12)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      27.338
_cell_measurement_theta_min      2.424
_cell_volume                     12888.9(12)
_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      190.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71065
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            123394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.192
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1398 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_description       block
_exptl_crystal_F_000             7376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         14827
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0364P)^2^+87.3217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11327
_reflns_number_total             14827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01195a2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7126053--7126055.cif.'
_cod_database_code               7126054
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.826
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7-F8 \\sim F7-F9 \\sim F9-F8
 with sigma of 0.02
 F7A-F8A \\sim F7A-F9A \\sim F9A-F8A
 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
 F13A-F14A \\sim F14A-F15A \\sim F15A-F13A
 with sigma of 0.02
 F13A-C35 \\sim F14A-C35 \\sim F15A-C35
 with sigma of 0.02
 F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.02
3. 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
F16B \\sim F17B \\sim F18B: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
F16 \\sim F17 \\sim F18: within 3A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 3A
F16A \\sim F17A \\sim F18A: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
C38 \\sim C39: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
F13B \\sim F14B \\sim F15B: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
F13A \\sim F14A \\sim F15A: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
F13 \\sim F14 \\sim F15: within 3A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 3A
Uanis(F7) = Uanis(F7A)
4. Others
 1*[Sof(F16)+Sof(F17)+Sof(F18)]+1*[Sof(F16A)+Sof(F17A)+Sof(F18A)]+1*[Sof(F16B)+
 Sof(F17B)+Sof(F18B)]=1 with esd of 0.0001
 1*[Sof(F13)+Sof(F14)+Sof(F15)]+1*[Sof(F13A)+Sof(F14A)+Sof(F15A)]+1*[Sof(F13B)+
 Sof(F14B)+Sof(F15B)]=1 with esd of 0.0001
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(2)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(5)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(6)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=FVAR(7)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(8)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(8)
 Sof(O2A)=1-FVAR(9)
 Sof(O2)=FVAR(9)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15),
 C20(H20), C21(H21), C23(H23), C24(H24), C40(H40)
5.b Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C23,C24)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'