A bimetallic Ag<sub>15</sub>Cu<sub>12</sub>(S-<i>c</i>-C<sub>6</sub>H<sub>11</sub>)<sub>18</sub>(CH<sub>3</sub>COO)<sub>3</sub> nanocluster featuring an irregular Ag<sub>12</sub> kernel.
Lin, Zhenzhen; Zhang, Ting; Fang, Cao; Jin, Shan; Xu, Chang; Hu, Daqiao; Zhu, Manzhou; Dalton transactions (Cambridge, England : 2003) 52 (2023) 971–976; doi:10.1039/d2dt03423a

data_7712046
_publ_section_title
;
 A bimetallic
 Ag<sub>15</sub>Cu<sub>12</sub>(S-<i>c</i>-C<sub>6</sub>H<sub>11</sub>)<sub>18</sub>(CH<sub>3</sub>COO)<sub>3</sub>
 nanocluster featuring an irregular Ag<sub>12</sub> kernel.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              971
_journal_page_last               976
_journal_paper_doi               10.1039/d2dt03423a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C114 H207 Ag15 Cu12 O6 S18, C6 H14'
_chemical_formula_sum            'C120 H221 Ag15 Cu12 O6 S18'
_chemical_formula_weight         4717.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-26 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.275(5)
_cell_angle_beta                 96.680(5)
_cell_angle_gamma                93.511(5)
_cell_formula_units_Z            2
_cell_length_a                   17.4880(12)
_cell_length_b                   17.6703(12)
_cell_length_c                   30.473(2)
_cell_measurement_reflns_used    13725
_cell_measurement_temperature    120
_cell_measurement_theta_max      68.06
_cell_measurement_theta_min      2.62
_cell_volume                     9334.6(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  Stoe
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            56338
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        62.498
_diffrn_reflns_theta_max         62.498
_diffrn_reflns_theta_min         3.462
_exptl_absorpt_coefficient_mu    15.873
_exptl_absorpt_correction_T_max  0.4024
_exptl_absorpt_correction_T_min  0.0305
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic dark'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.668
_refine_diff_density_min         -2.472
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1543
_refine_ls_number_reflns         28534
_refine_ls_number_restraints     913
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1697P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19983
_reflns_number_total             28534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03423a2.cif
_cod_data_source_block           lzz-revised_sq
_cod_depositor_comments          'Adding full bibliography for 7712046.cif.'
_cod_database_code               7712046
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.857
_shelx_estimated_absorpt_t_min   0.742
_olex2_refinement_description
;
1. Restrained distances
 C62-C18
 2.54 with sigma of 0.01
 C0A-C3
 2.54 with sigma of 0.01
 C191-C0A
 2.54 with sigma of 0.01
 C18-C14
 2.54 with sigma of 0.01
 C62-C191 = C62-C0A = C0A-C18 = C3-C18 = C3-C14
 1.54 with sigma of 0.01
 C31-C04D
 1.54 with sigma of 0.01
2. Rigid bond restraints
 S012, C02M, C02W, C03Z, C044, C31, C04D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C191 \\sim C62 \\sim C0A \\sim C18 \\sim C3 \\sim C14: within 3.8A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 3.8A
C02W \\sim C02M \\sim C04D \\sim C31 \\sim C044 \\sim C03Z: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
C02M \\sim C02W \\sim C03Z \\sim C044 \\sim C31 \\sim C04D \\sim S012: within
3.8A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 3.8A
Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq,
Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq,
Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C02C) \\sim Ueq,
Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02L) \\sim Ueq,
Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq,
Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C02U) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq,
Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq, Uanis(C033) \\sim Ueq,
Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C036) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq,
Uanis(C03A) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C03C) \\sim Ueq,
Uanis(C03D) \\sim Ueq, Uanis(C03E) \\sim Ueq, Uanis(C03F) \\sim Ueq,
Uanis(C03G) \\sim Ueq, Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq,
Uanis(C03J) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C03L) \\sim Ueq,
Uanis(C03M) \\sim Ueq, Uanis(C03N) \\sim Ueq, Uanis(C03O) \\sim Ueq,
Uanis(C03P) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03S) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03U) \\sim Ueq,
Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C03Y) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C040) \\sim Ueq,
Uanis(C041) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C043) \\sim Ueq,
Uanis(C044) \\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C046) \\sim Ueq,
Uanis(C047) \\sim Ueq, Uanis(C048) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C04C) \\sim Ueq, Uanis(C04D) \\sim Ueq,
Uanis(C04E) \\sim Ueq, Uanis(C04F) \\sim Ueq, Uanis(C04G) \\sim Ueq,
Uanis(C04H) \\sim Ueq, Uanis(C04I) \\sim Ueq, Uanis(C04J) \\sim Ueq, Uanis(C4)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C0A) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C191)
\\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C191) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C0A) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C02W) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C04D) \\sim Ueq,
Uanis(C03Z) \\sim Ueq, Uanis(C044) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(S012) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C04D) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C044) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C03Z) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C01G(H01G), C01H(H01H), C01I(H01I), C01K(H01K), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01Y(H01Y), C021(H021), C024(H024),
 C026(H026), C028(H028), C02D(H02Q), C02M(H2AA), C02Q(H6AA), C02U(H0BA)
4.b Secondary CH2 refined with riding coordinates:
 C01J(H01A,H01B), C01L(H01C,H01D), C01N(H01E,H01F), C01O(H01J,H01L), C01P(H01M,
 H01N), C01Q(H01O,H01P), C01X(H01Q,H01W), C01Z(H01X,H01Z), C020(H02A,H02B),
 C022(H02C,H02D), C023(H02E,H02F), C025(H02G,H02H), C027(H02I,H02J), C029(H02K,
 H02L), C02A(H02M,H02N), C02B(H02O,H02P), C02E(H02R,H02S), C02F(H02T,H02U),
 C02G(H02V,H02W), C02H(H02X,H02Y), C02I(H02Z,H), C02J(H02,HA), C02K(H0AA,HB),
 C02L(H1AA,HC), C02N(H3AA,HD), C02O(H4AA,HE), C02P(H5AA,HF), C02R(H7AA,HG),
 C02S(H8AA,HH), C02T(H9AA,HI), C02V(H1BA,HJ), C02W(H2BA,HK), C02X(H3BA,HL),
 C02Y(H4BA,HM), C02Z(H5BA,HN), C030(H03A,H03B), C031(H03C,H03D), C032(H03E,
 H03F), C033(H03G,H03H), C034(H03I,H03J), C035(H03K,H03L), C036(H03M,H03N),
 C037(H03O,H03P), C038(H03Q,H03R), C039(H03S,H03T), C03A(H03U,H03V), C03B(H03W,
 H03X), C03C(H03Y,HO), C03D(H03Z,HP), C03E(H03,HQ), C03F(H6BA,HR), C03G(H7BA,
 HS), C03H(H8BA,HT), C03I(H9BA,HU), C03J(H0CA,HV), C03K(H1CA,HW), C03L(H2CA,HX),
  C03M(H3CA,HY), C03N(H4CA,HZ), C03O(H5CA,H2EA), C03P(H6CA,H3EA), C03Q(H7CA,
 H4EA), C03R(H8CA,H5EA), C03S(H9CA,H6EA), C03U(H1DA,H9EA), C03V(H2DA,H0FA),
 C03W(H3DA,H1FA), C03X(H4DA,H2FA), C03Y(H5DA,H3FA), C03Z(H6DA,H4FA), C040(H04A,
 H04B), C042(H04F,H04G), C043(H04H,H04I), C044(H04J,H04K), C045(H04L,H04M),
 C046(H04N,H04O), C047(H04P,H04Q), C048(H04R,H04S), C049(H04T,H04U), C04A(H04V,
 H04W), C04C(H04X,H04Y), C04D(H04Z,H5FA), C04E(H04,H6FA), C04F(H7DA,H7FA),
 C04H(H9DA,H0GA), C04I(H0EA,H1GA), C04J(H1EA,H2GA), C4(H4A,H4B), C9(H9A,H9B),
 C3(H3A,H3B), C18(H18A,H18B), C0A(H0AB,H0AC), C62(H62A,H62B), C31(H31A,H31B)
4.c Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C191(H19A,H19B,H19C)
4.d Idealised Me refined as rotating group:
 C03T(H0DA,H7EA,H8EA), C041(H04C,H04D,H04E), C04G(H8DA,H8FA,H9FA)
;
_shelx_res_checksum              84808
_shelx_fab_checksum              68358
_olex2_submission_special_instructions 'No special instructions were received'