A [Cu16S10]4− cluster containing μ3- and μ4-sulfido ligands
Yang, Lei; Wang, Zhaodong; Powell, Douglas R.; Houser, Robert P.; Dalton Transactions  (2009) 4439–4441; doi:10.1039/b905375a

data_7001383
_publ_section_title
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 A [Cu16S10]4&#x2212; cluster containing \m3- and \m4-sulfido ligands
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_journal_coden_ASTM              DTARAF
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4439
_journal_page_last               4441
_journal_paper_doi               10.1039/b905375a
_journal_year                    2009
_chemical_formula_moiety         '4(C16 H36 N), Cu16 S10, 2(C4 H10 O)'
_chemical_formula_sum            'C72 H164 Cu16 N4 O2 S10'
_chemical_formula_weight         2455.31
_chemical_name_common            'Cu16 S10, 4(C16 H36 N), 2(C4 H10 O)'
_chemical_name_systematic        'Cu16 S10, 4(C16 H36 N), 2(C4 H10 O)'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   61.939(11)
_cell_length_b                   61.939(11)
_cell_length_c                   27.657(9)
_cell_measurement_reflns_used    5522
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.05
_cell_measurement_theta_min      2.42
_cell_volume                     91889(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32707
_diffrn_reflns_theta_full        18.00
_diffrn_reflns_theta_max         18.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.498
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             45504
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
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;
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7021
_refine_ls_number_restraints     1080
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+7400.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2886
_refine_ls_wR_factor_ref         0.2996
_reflns_number_gt                5345
_reflns_number_total             7021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            B905375A.txt
_cod_data_source_block           (nBu4N)4[Cu16S10].2Et2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        91889.(38)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7001383