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_7028886
_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         'C38 H76 Cu4 N4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H80 Cl4 Cu4 N4 S4'
_chemical_formula_weight         1141.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.670(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.363(2)
_cell_length_b                   23.568(6)
_cell_length_c                   11.579(3)
_cell_measurement_reflns_used    2759
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.45
_cell_measurement_theta_min      3.23
_cell_volume                     2709.1(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  cif2tables.py
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            126773
_diffrn_reflns_theta_full        33.20
_diffrn_reflns_theta_max         33.20
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAD-ABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal prism'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.536
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_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         10352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.1636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                8564
_reflns_number_total             10352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52558a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2709.0(12)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7028886