Reversible Cu–S Motif Transformation and Au4 Distortion via Thiol Ligand Exchange Engineering
Zhou, Manman; Jin, Shan; Wei, Xiao; Yuan, Qianqin; Wang, Shuxin; Du, Yuanxin; Zhu, Manzhou; The Journal of Physical Chemistry C 124 (2020) 7531–7538; doi:10.1021/acs.jpcc.0c00204

data_1557657
_publ_section_title
;
 Reversible Cu--S Motif Transformation and Au4 Distortion via Thiol Ligand
 Exchange Engineering
;
_journal_issue                   13
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              7531
_journal_page_last               7538
_journal_paper_doi               10.1021/acs.jpcc.0c00204
_journal_volume                  124
_journal_year                    2020
_chemical_formula_moiety         'C86 H110 Au4 Cu5 P4 S6, C24 H20 B'
_chemical_formula_sum            'C110 H130 Au4 B Cu5 P4 S6'
_chemical_formula_weight         2884.75
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3967(5)
_cell_length_b                   24.7700(5)
_cell_length_c                   18.4252(3)
_cell_measurement_reflns_used    28437
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      69.81
_cell_measurement_theta_min      2.62
_cell_volume                     10566.2(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25584
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.577
_diffrn_reflns_theta_min         5.230
_exptl_absorpt_coefficient_mu    13.261
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       strip
_exptl_crystal_F_000             5648
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.000004(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     1356
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0647P)^2^+45.0792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7991
_reflns_number_total             9396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c00204_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 1557657.cif.

 Adding full bibliography for 1557657.cif.
;
_cod_database_code               1557657
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C01R-C01Q
 1.45 with sigma of 0.01
 C8-C01P = C01Q-C01P = C01R-C01Q = C01R-C01O = C7-C01O = C8-C7
 1.45 with sigma of 0.01
 C1AA-C0AA = C2AA-C0AA = C3AA-C1AA = C7A-C3AA = C8A-C7A = C8A-C2AA
 1.45 with sigma of 0.01
 C1AA-C2AA
 2.5 with sigma of 0.01
 C8A-C3AA
 2.5 with sigma of 0.01
 C2AA-C3AA
 2.93 with sigma of 0.01
 C1AA-C8A
 2.93 with sigma of 0.01
 C7A-C0AA
 2.93 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C00B \\sim C00C \\sim C00D \\sim C00E \\sim C00F \\sim C00G \\sim C00I \\sim
C00J \\sim C00K \\sim C00L \\sim C00M \\sim C00N \\sim C00O \\sim C00P \\sim
C00Q \\sim C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim
C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim
C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim
C01B \\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim
C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim
C01P \\sim C01Q \\sim C01R \\sim C01S \\sim C7 \\sim C8: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C00B \\sim C00C \\sim C00D \\sim C00E \\sim C00F \\sim C00G \\sim C00I \\sim
C00J \\sim C00K \\sim C00L \\sim C00M \\sim C00N \\sim C00O \\sim C00P \\sim
C00Q \\sim C00R \\sim C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim
C00X \\sim C00Y \\sim C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim
C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim
C01B \\sim C01C \\sim C01D \\sim C01E \\sim C01F \\sim C01G \\sim C01H \\sim
C01I \\sim C01J \\sim C01K \\sim C01L \\sim C01M \\sim C01N \\sim C01O \\sim
C01P \\sim C01Q \\sim C01R \\sim C01S \\sim C7 \\sim C8 \\sim C0AA \\sim C1AA
\\sim C2AA \\sim C3AA \\sim C8A \\sim C7A: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C0AA)=Sof(H0AA)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C2AA)=Sof(H2AA)=
 Sof(H2AB)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=1-FVAR(1)
 Sof(C01O)=Sof(H01S)=Sof(H01T)=Sof(C01P)=Sof(H01U)=Sof(H01V)=Sof(C01Q)=
 Sof(H01W)=Sof(H01X)=Sof(C01R)=Sof(H01Y)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00P(H00P), C01A(H01C), C01R(H01Y), C0AA(H0AA)
5.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C00V(H00D,H00G), C00Y(H00H,H00J), C012(H01A,H01B), C01D(H01E,
 H01F), C01E(H01G,H01H), C01G(H01J,H01K), C01K(H01M,H01N), C01L(H01O,H01P),
 C01N(H01Q,H01R), C01O(H01S,H01T), C01P(H01U,H01V), C01Q(H01W,H01X), C01S(H01Z,
 H), C7(H7A,H7B), C8(H8A,H8B), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C3AA(H3AA,
 H3AB), C8A(H8AA,H8AB), C7A(H7AA,H7AB)
5.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00I(H00I), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01B(H01),
 C01C(H01D), C01F(H01I), C01H(H4AA), C01I(H5AA), C01J(H01L), C01M(H6AA)
;
_shelx_res_checksum              17763
_shelx_hkl_checksum              96595
_shelx_fab_checksum              75633
_olex2_submission_special_instructions 'No special instructions were received'