A highly luminescent octanuclear gold(i) carbide cluster
Feuerstein, Thomas J.; Poß, Marieke; Seifert, Tim P.; Bestgen, Sebastian; Feldmann, Claus; Roesky, Peter W.; Chem. Commun.  (2017) –; doi:10.1039/C7CC04171C

data_7120506
_publ_section_title
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 A highly luminescent octanuclear gold(i) carbide cluster
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_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04171C
_journal_year                    2017
_chemical_formula_moiety         'C132 H188 Au8 N8 S2 Si4, 2(C H2 Cl2)'
_chemical_formula_sum            'C134 H192 Au8 Cl4 N8 S2 Si4'
_chemical_formula_weight         3808.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-04-21
_audit_creation_method
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
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_audit_update_record
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2017-05-29 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 98.247(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4652(3)
_cell_length_b                   18.7339(3)
_cell_length_c                   25.4701(5)
_cell_measurement_reflns_used    36852
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      1.62
_cell_volume                     7775.2(2)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_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      110
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37690
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.076
_diffrn_reflns_theta_min         1.616
_diffrn_source                   'Mo LFF Sealed Tube'
_exptl_absorpt_coefficient_mu    7.687
_exptl_absorpt_correction_T_max  0.6772
_exptl_absorpt_correction_T_min  0.3847
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRED & XSHAPE & LANA'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         15225
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0274P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10729
_reflns_number_total             15225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04171c3.cif
_cod_data_source_block           tf048
_cod_database_code               7120506
_shelxl_version_number           2014-7
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H17A(0.5) H17B(0.5) H17C(0.5) H17D(0.5) H17E(0.5) H17F(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) H18E(0.5) H18F(0.5) Si2(0.5) C19(0.5)
 H19A(0.5) H19B(0.5) H19C(0.5) Si3(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
4.a Riding coordinates:
 C19(H19A,H19B,H19C)
4.b Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C38(H38), C41(H41), C50(H50), C53(H53), C62(H62), C65(H65)
4.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C68(H68A,H68B)
4.d Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C17(H17D,H17E,H17F), C18(H18A,H18B,H18C), C18(H18D,H18E,
 H18F)
4.e Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C34(H34), C35(H35), C36(H36), C46(H46),
 C47(H47), C48(H48), C58(H58), C59(H59), C60(H60)
4.f Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C16(H16A,H16B,H16C)
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_olex2_submission_special_instructions 'No special instructions were received'