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_7028885
_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 H72 Cu4 N4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H76 Cl4 Cu4 N4 S4'
_chemical_formula_weight         1185.28
_chemical_name_systematic
;
 ?
;
_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'
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_cell_measurement_temperature    110(2)
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_cell_volume                     2800.0(11)
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_computing_data_reduction        'Bruker SAINT'
_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 0.992
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            118869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.724
_diffrn_reflns_theta_min         2.899
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAD-ABS
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_exptl_crystal_size_min          0.198
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         15872
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.6367P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0743
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_reflns_number_total             15872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52558a.txt
_cod_data_source_block           1
_cod_original_cell_volume        2800.0(12)
_cod_database_code               7028885
_shelx_estimated_absorpt_t_min   0.559
_shelx_estimated_absorpt_t_max   0.708
_shelxl_version_number           2012-9