Cleavage of C-S bonds with the formation of a tetranuclear Cu(I) cluster.
Huang, Chunhui; Gou, Shaohua; Zhu, Haibin; Huang, Wei; Inorganic chemistry 46 (2007) 5537–5543; doi:10.1021/ic062059y

data_4339725
_publ_section_title
;
 Cleavage of C-S bonds with the formation of a tetranuclear Cu(I) cluster.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5537
_journal_page_last               5543
_journal_paper_doi               10.1021/ic062059y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C36 H24 Cu4 N12 S4'
_chemical_formula_sum            'C36 H24 Cu4 N12 S4'
_chemical_formula_weight         1007.15
_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                 97.562(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.870(9)
_cell_length_b                   20.912(15)
_cell_length_c                   16.469(11)
_cell_measurement_reflns_used    992
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.36
_cell_volume                     4394(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (BRUKER 2001)'
_computing_data_reduction        'SAINT (BRUKER 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2001)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD area detector'
_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
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21371
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  0.8144
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2001)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1027P)^2^+2.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                5128
_reflns_number_total             7701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062059y-file003.cif
_cod_data_source_block           Cu4(PPT2)4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4339725