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_7120504
_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         'C42 H67 Li N2 O3 Si'
_chemical_formula_sum            'C42 H67 Li N2 O3 Si'
_chemical_formula_weight         683.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
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2017-05-29 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.886(4)
_cell_length_b                   11.516(2)
_cell_length_c                   18.802(4)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    103
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.07
_cell_volume                     4089.3(14)
_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      103.0
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 0.998
_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  0.1034
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22735
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.123
_diffrn_reflns_theta_min         2.071
_diffrn_source                   'Mo LFF Sealed Tube'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9825
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 2068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7848
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                5841
_reflns_number_total             7848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04171c3.cif
_cod_data_source_block           tf050
_cod_database_code               7120504
_shelxl_version_number           2014-7
_olex2_refinement_description
;
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
2.a Ternary CH refined with riding coordinates:
 C13(H13), C25(H25), C28(H28), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C42(H42A,H42B), C37(H37A,H37B), C35(H35A,H35B), C31(H31A,
 H31B), C38(H38A,H38B), C41(H41A,H41B), C36(H36A,H36B), C34(H34A,H34B),
 C32(H32A,H32B), C39(H39A,H39B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C23(H23), C21(H21), C9(H9), C11(H11), C22(H22)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C6(H6A,H6B,H6C), C15(H15A,H15B,H15C), C27(H27A,H27B,
 H27C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C17(H17A,
 H17B,H17C), C26(H26A,H26B,H26C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              57042
_olex2_submission_special_instructions 'No special instructions were received'