N-heterocyclic carbenes as effective ligands for the preparation of stabilized copper- and silver-t-butylthiolate clusters.
Najafabadi, Bahareh Khalili; Corrigan, John F.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2104–2111; doi:10.1039/c3dt52558a

data_7028892
_publ_section_title
;
 N-heterocyclic carbenes as effective ligands for the preparation of
 stabilized copper- and silver-t-butylthiolate clusters.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2104
_journal_page_last               2111
_journal_paper_doi               10.1039/c3dt52558a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C42 H96 Ag6 P2 S6'
_chemical_formula_sum            'C42 H96 Ag6 P2 S6'
_chemical_formula_weight         1502.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
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_computing_publication_material  cif2tables.py
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAD-ABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       'tetragonal prism'
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_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.052
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5693
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0466P)^2^+11.7184P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               7028892
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2012-9