Anion exchange induced tunable catalysis properties of an uncommon butterfly-like tetranuclear copper(ii) cluster and magnetic characterization
Chu, Wen-Juan; Yao, Hong-Chang; Fan, Yao-Ting; Hou, Hong-Wei; Dalton Transactions 40 (2011) 2555–; doi:10.1039/c0dt01220c

data_7014854
_publ_section_title
;
 Anion exchange induced tunable catalysis properties of an uncommon
 butterfly-like tetranuclear copper(ii) cluster and magnetic
 characterization
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2555
_journal_paper_doi               10.1039/c0dt01220c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C20 H42 Cl2 Cu4 N16 O19 S4'
_chemical_formula_weight         1264.00
_chemical_name_systematic
;
?
;
_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                106.556(4)
_cell_angle_beta                 115.672(4)
_cell_angle_gamma                104.826(3)
_cell_formula_units_Z            2
_cell_length_a                   13.7465(17)
_cell_length_b                   14.0550(17)
_cell_length_c                   14.399(3)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.01
_cell_volume                     2159.4(6)
_computing_cell_refinement       'R3m Software (Siemens, 1990)'
_computing_data_collection       'R3m Software (Siemens, 1990)'
_computing_data_reduction        'R3m Software (Siemens, 1990)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens R3m'
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15817
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.352
_exptl_absorpt_correction_T_max  0.6506
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7541
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0793
_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^)+(0.1035P)^2^+39.4464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                6435
_reflns_number_total             7541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01220C.TXT
_cod_data_source_block           1
_cod_original_cell_volume        2159.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014854