Cu30I16(mtpmt)12(mu10–S4)]: an unusual 30–membered copper(I) cluster derived from the C-S bond cleavage and its use in heterogeneous catalysis
Hong-Xi Li; Wei Zhao; Hai-Yan Li; Zhong-Lin Xu; Wen-Xia Wang; Jian-Ping Lang; Chem.Commun. 49 (2013) 4259–; doi:10.1039/c2cc36736j

data_7109213
_publ_section_title
;
 Cu30I16(mtpmt)12(mu10--S4)]: an unusual 30--membered copper(I) cluster
 derived from the C-S bond cleavage and its use in heterogeneous catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              4259
_journal_paper_doi               10.1039/c2cc36736j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C72 H66 Cu6 N12 S6'
_chemical_formula_sum            'C72 H66 Cu6 N12 S6'
_chemical_formula_weight         1673.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.182(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.694(4)
_cell_length_b                   13.3920(18)
_cell_length_c                   18.751(3)
_cell_measurement_reflns_used    10892
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0423
_cell_volume                     6954.3(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16294
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  0.6864
_exptl_absorpt_correction_T_min  0.3300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                6222
_reflns_number_total             7893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36736j.txt
_cod_data_source_block           t3
_cod_original_cell_volume        6954.3(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7109213