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_7126053
_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, H4 O2, 3(C4 H6 N2)'
_chemical_formula_sum            'C90 H100 Ag12 F36 N12 O26 S6'
_chemical_formula_weight         3936.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-12-27
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_audit_update_record
;
2019-12-27 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9281(12)
_cell_length_b                   22.1548(12)
_cell_length_c                   28.9986(17)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    190
_cell_measurement_theta_max      28.0404
_cell_measurement_theta_min      2.4966
_cell_volume                     13445.4(13)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            414509
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.264
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1552 before and 0.0860 after correction. The Ratio of minimum to maximum transmission is 0.8216. 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    1.945
_exptl_crystal_description       block
_exptl_crystal_F_000             7664
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         16752
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0347P)^2^+74.5405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12410
_reflns_number_total             16752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01195a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7126053--7126055.cif.'
_cod_database_code               7126053
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.832
_shelx_estimated_absorpt_t_min   0.597
_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, All O(H,H) groups
2. Restrained distances
 F16A-F17A \\sim F17A-F18A \\sim F18A-F16A
 with sigma of 0.04
 C28-O1 \\sim C28-O2
 with sigma of 0.02
 C37-F13 \\sim C37-F14 \\sim C37-F15
 with sigma of 0.02
 C39-F16A \\sim C39-F17A \\sim C39-F18A
 with sigma of 0.02
 C36-F13 \\sim C36-F14 \\sim C36-F15
 with sigma of 0.04
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.04
 C36-O10 \\sim C36-O9
 with sigma of 0.02
 C30-O3 \\sim C30-O4
 with sigma of 0.02
 C33-F7 \\sim C33-F9 \\sim C33-F8
 with sigma of 0.02
 C38-F16A \\sim C38-F17A \\sim C38-F18A
 with sigma of 0.04
 C32-F7 \\sim C32-F9 \\sim C32-F8
 with sigma of 0.04
 C38-O12 \\sim C38-O11
 with sigma of 0.02
 F7-F9 \\sim F9-F8 \\sim F8-F7
 with sigma of 0.04
 C32-O6 \\sim C32-O5
 with sigma of 0.02
 C34-O7 \\sim C34-O8
 with sigma of 0.02
 F2-F1 \\sim F1-F3 \\sim F3-F2
 with sigma of 0.04
 C29-F2 \\sim C29-F1 \\sim C29-F3
 with sigma of 0.02
 C28-F2 \\sim C28-F1 \\sim C28-F3
 with sigma of 0.04
 C31-F4 \\sim C31-F6 \\sim C31-F5
 with sigma of 0.02
 C30-F4 \\sim C30-F6 \\sim C30-F5
 with sigma of 0.04
 F4-F6 \\sim F6-F5 \\sim F5-F4
 with sigma of 0.04
 F11-F12 \\sim F12-F10 \\sim F10-F11
 with sigma of 0.04
 C34-F11 \\sim C34-F12 \\sim C34-F10
 with sigma of 0.04
 C35-F11 \\sim C35-F12 \\sim C35-F10
 with sigma of 0.02
3. Restrained planarity
 O7, O8, C34, C35
 with sigma of 0.1
 O3, O4, C30, C31
 with sigma of 0.1
 O9, O10, C36, C37
 with sigma of 0.1
 O1, O2, C28, C29
 with sigma of 0.1
 O5, O6, C32, C33
 with sigma of 0.1
 O11, O12, C38, C39
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9: within 3A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 3A
Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O11A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F16) \\sim Ueq, Uanis(F16A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F17A)
\\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F18A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(F10A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F12)
\\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(Ag6A)=Sof(F16)=Sof(F17)=Sof(F18)=Sof(O11A)=Sof(O12A)=1-FVAR(1)
 Sof(Ag6)=Sof(F16A)=Sof(F17A)=Sof(F18A)=Sof(O11)=Sof(O12)=FVAR(1)
 Sof(F11A)=Sof(F12A)=Sof(F10A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
6.a Free rotating group:
 O13(H13A,H13B)
6.b 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)
6.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), C43(H43A,H43B,H43C), C45(H45A,
 H45B,H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'