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_7109212
_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         'C48 H44 Cu4 I4 N8 S4, C2 H3 N'
_chemical_formula_sum            'C50 H47 Cu4 I4 N9 S4'
_chemical_formula_weight         1663.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.58(3)
_cell_angle_beta                 80.89(3)
_cell_angle_gamma                78.86(3)
_cell_formula_units_Z            1
_cell_length_a                   9.2606(19)
_cell_length_b                   11.579(2)
_cell_length_c                   14.140(3)
_cell_measurement_reflns_used    4721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.1339
_cell_volume                     1463.7(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13952
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+5.7313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                3880
_reflns_number_total             5294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36736j.txt
_cod_data_source_block           shelxl
_cod_database_code               7109212