Peculiar holes on checkerboard facets of a trigonal prismatic Au9Ag36(SPhCl2)27(PPh3)6 cluster caused by steric hindrance and magic electron count.
Huang, Lei; Yan, Juanzhu; Ren, Liting; Teo, Boon K.; Zheng, Nanfeng; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1757–1760; doi:10.1039/c6dt04419k

data_7041759
_publ_section_title
;
 Peculiar holes on checkerboard facets of a trigonal prismatic
 Au9Ag36(SPhCl2)27(PPh3)6 cluster caused by steric hindrance and magic
 electron count.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1757
_journal_page_last               1760
_journal_paper_doi               10.1039/c6dt04419k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C270 H171 Ag36 Au9 Cl54 P6 S27'
_chemical_formula_sum            'C270 H171 Ag36 Au9 Cl54 P6 S27'
_chemical_formula_weight         12036.82
_chemical_name_common            (AuAg)45
_chemical_name_systematic        Au9Ag36(SPhCl2)27(PPh3)6
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-14 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                87.3036(10)
_cell_angle_beta                 78.1556(12)
_cell_angle_gamma                62.7423(16)
_cell_formula_units_Z            2
_cell_length_a                   22.2304(4)
_cell_length_b                   22.6767(3)
_cell_length_c                   39.9114(4)
_cell_measurement_reflns_used    45733
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      65.7570
_cell_measurement_theta_min      3.6710
_cell_volume                     17479.3(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9822
_diffrn_measured_fraction_theta_max 0.9705
_diffrn_measurement_details
;
  1 omega  -49.00   35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5672   37.0000 -150.0000 84

  2 omega  -72.00   -4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5672  125.0000 -150.0000 68

  3 omega -112.00  -11.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5672  -57.0000   60.0000 101

  4 omega   29.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5672  -99.0000  -60.0000 53

  5 omega   53.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609 -125.0000  150.0000 67

  6 omega   16.00   59.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -30.0000 -150.0000 43

  7 omega   65.00  166.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   45.0000  120.0000 101

  8 omega   72.00  163.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609   30.0000 -150.0000 91

  9 omega   12.00   96.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609 -106.0000  -44.0000 84

 10 omega   52.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -45.0000 -120.0000 25

 11 omega   95.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  125.0000 -150.0000 25

 12 omega   20.00  107.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -94.0000    0.0000 87

 13 omega   37.00   73.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -30.0000  150.0000 36

 14 omega   14.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -77.0000  150.0000 107

 15 omega   18.00   97.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       91.1609  -45.0000  -30.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0174318000
_diffrn_orient_matrix_UB_12      0.0134187000
_diffrn_orient_matrix_UB_13      -0.0380622000
_diffrn_orient_matrix_UB_21      -0.0734539000
_diffrn_orient_matrix_UB_22      0.0156860000
_diffrn_orient_matrix_UB_23      -0.0036082000
_diffrn_orient_matrix_UB_31      -0.0254873000
_diffrn_orient_matrix_UB_32      0.0736972000
_diffrn_orient_matrix_UB_33      0.0099123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            114402
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.828
_diffrn_reflns_theta_min         3.399
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    28.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_description       needle
_exptl_crystal_F_000             11268
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
SQUEEZE removed 3 disordered dichloromethane, 
3 disordered water molecules and 2 disordered hexane molecules per formula unit.
;
_refine_diff_density_max         3.251
_refine_diff_density_min         -2.854
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3680
_refine_ls_number_reflns         58889
_refine_ls_number_restraints     5484
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+665.5291P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                48573
_reflns_number_total             58889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04419k2.cif
_cod_data_source_block           hl_20151118_3
_cod_depositor_comments          'Adding full bibliography for 7041759.cif.'
_cod_database_code               7041759
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 98.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Cl1B)=1-FVAR(1)
 Sof(Cl1A)=FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(C33A)=Sof(C37A)=Sof(H37A)=Sof(C7AB)=Sof(H7AB)=
 Sof(C71A)=Sof(H71A)=Sof(C41A)=Sof(H41A)=1-FVAR(2)
 Sof(C20)=Sof(H20)=Sof(C33)=Sof(C37)=Sof(H37)=Sof(C41)=Sof(H41)=Sof(C71)=
 Sof(H71)=Sof(C7AA)=Sof(H7AA)=FVAR(2)
 Sof(H158)=Sof(Cl6A)=1-FVAR(3)
 Sof(Cl7)=Sof(H68)=FVAR(3)
 Sof(Cl)=1-FVAR(4)
 Sof(Cl25)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 C64(H64), C68(H68), C70(H70), C72(H72), C77(H77), C78(H78), C80(H80),
 C82(H82), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C97(H97),
  C98(H98), C103(H103), C105(H105), C111(H111), C112(H112), C113(H113),
 C114(H114), C117(H117), C120(H120), C122(H122), C123(H123), C124(H124),
 C125(H125), C129(H129), C133(H133), C134(H134), C135(H135), C136(H136),
 C12(H12), C24(H24), C230(H230), C141(H141), C142(H142), C143(H143), C144(H144),
  C145(H145), C146(H146), C147(H147), C148(H148), C149(H149), C156(H156),
 C158(H158), C159(H159), C160(H160), C2AA(H2AA), C163(H163), C164(H164),
 C165(H165), C167(H167), C169(H169), C170(H170), C173(H173), C174(H174),
 C176(H176), C178(H178), C180(H180), C182(H182), C184(H184), C185(H185),
 C186(H186), C189(H189), C5AA(H5AA), C191(H191), C192(H192), C6BA(H6BA),
 C195(H195), C200(H200), C201(H201), C204(H204), C206(H206), C207(H207),
 C210(H210), C211(H211), C212(H212), C213(H213), C214(H214), C215(H215),
 C179(H179), C155(H155), C218(H218), C219(H219), C220(H220), C222(H222),
 C225(H225), C226(H226), C227(H227), C228(H228), C229(H229), C232(H232),
 C233(H233), C234(H234), C235(H235), C236(H236), C237(H237), C238(H238),
 C239(H239), C241(H241), C242(H242), C244(H244), C246(H246), C247(H247),
 C248(H248), C249(H249), C250(H250), C251(H251), C253(H253), C255(H255),
 C256(H256), C259(H259), C260(H260), C261(H261), C264(H264), C265(H265),
 C266(H266), C270(H270), C272(H272), C273(H273), C274(H274), C275(H275),
 C276(H276), C277(H277), C280(H280), C282(H282), C284(H284), C285(H285),
 C286(H286), C287(H287), C288(H288), C289(H289), C290(H290), C291(H291),
 C292(H292), C294(H294), C295(H295), C297(H297), C298(H298), C299(H299),
 C300(H300), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C5BA(H5BA), C16(H16),
 C18(H18), C19(H19), C20(H20), C23(H23), C28(H28), C30(H30), C32(H32), C35(H35),
  C37(H37), C38(H38), C41(H41), C43(H43), C44(H44), C48(H48), C58(H58),
 C59(H59), C63(H63), C65(H65), C71(H71), C7AA(H7AA), C76(H76), C83(H83),
 C20A(H20A), C37A(H37A), C7AB(H7AB), C71A(H71A), C41A(H41A)
4.b Fitted hexagon refined as free rotating group:
 C140(C240,C12,C36,C24,C230), C215(C179,C271,C155,C118,C6AA)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20