[Au<sub>12</sub>(PPh<sub>2</sub>)<sub>2</sub>S<sub>4</sub>(L2)<sub>4</sub>]<sup>2+</sup> (L2 = 3,4-bis(diphenylphosphino)-2,5-bis(trimethylsilyloxy)furan): an Au<sub>12</sub> unit protected by modified maleic anhydride phosphine ligands.
Yu, Wen; Wang, Yingxia; Fuhr, Olaf; Fenske, Dieter; Dehnen, Stefanie; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1032–1035; doi:10.1039/c7dt04263a

data_7045040
_publ_section_title
;
 [Au<sub>12</sub>(PPh<sub>2</sub>)<sub>2</sub>S<sub>4</sub>(L2)<sub>4</sub>]<sup>2+</sup>
 (L2 = 3,4-bis(diphenylphosphino)-2,5-bis(trimethylsilyloxy)furan): an
 Au<sub>12</sub> unit protected by modified maleic anhydride phosphine
 ligands.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1032
_journal_page_last               1035
_journal_paper_doi               10.1039/c7dt04263a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C160 H172 Au12 O12 P10 S4 Si8, 2(C24 H20 B), 4(C H2 Cl2)'
_chemical_formula_sum            'C212 H220 Au12 B2 Cl8 O12 P10 S4 Si8'
_chemical_formula_weight         6291.35
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                69.532(2)
_cell_angle_beta                 76.667(2)
_cell_angle_gamma                75.97(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0681(3)
_cell_length_b                   19.0681(4)
_cell_length_c                   25.8449(6)
_cell_measurement_reflns_used    117321
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      1.21
_cell_volume                     6219.8(5)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45213
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.638
_diffrn_source                   'Bruker rotating anode'
_diffrn_source_current           150
_diffrn_source_power             7.500
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    7.317
_exptl_absorpt_correction_T_max  0.4539
_exptl_absorpt_correction_T_min  0.1978
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'face indexing via STOE Faceit, numerical absorption correction with STOE Xred reducing R(int) from 5.61 to 3.73'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.336
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.240
_refine_ls_extinction_coef       0.00081(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         22923
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0574
_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^)+(0.1207P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17724
_reflns_number_total             22923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04263a1.cif
_cod_data_source_block           wen366
_cod_depositor_comments          'Adding full bibliography for 7045040.cif.'
_cod_original_cell_volume        6219.9(6)
_cod_database_code               7045040
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.450
_shelx_estimated_absorpt_t_min   0.284
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq: with sigma of
0.06 and sigma for terminal atoms of 0.12
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.05
3.a Secondary CH2 refined with riding coordinates:
 C106(H10A,H10B), C107(H10C,H10D)
3.b Me refined with riding coordinates:
 C65(H65A,H65B,H65C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C77(H77), C78(H78),
  C79(H79), C80(H80), C81(H81), C83(H83), C84(H84), C85(H85), C86(H86),
 C87(H87), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C95(H95), C96(H96),
  C97(H97), C98(H98), C99(H99), C101(H101), C102(H102), C103(H103), C104(H104),
 C105(H105)
3.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_shelx_res_checksum              96511
_shelx_fab_checksum              47925
_olex2_submission_special_instructions 'No special instructions were received'