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_7028890
_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
'C24 H54 Ag5 S6, C22 H40 Ag N4, 0.34(C4 H8 O)'
_chemical_formula_sum            'C47.38 H96.75 Ag6 N4 O0.34 S6'
_chemical_formula_weight         1567.61
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 98.423(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   12.976(5)
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_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.72
_cell_volume                     7219(5)
_computing_cell_refinement       SAINT
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
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_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
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_diffrn_measured_fraction_theta_max 0.992
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_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.849
_diffrn_reflns_theta_min         2.720
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       needle
_exptl_crystal_F_000             3159
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_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(5)
_refine_ls_extinction_coef       0.00124(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         18753
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0523
_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^)+(0.1012P)^2^+0.7571P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                14020
_reflns_number_total             18753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52558a.txt
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_cod_database_code               7028890
_shelx_estimated_absorpt_t_min   0.704
_shelx_estimated_absorpt_t_max   0.820
_shelxl_version_number           2012-9