A molecular cage of nickel(II) and copper(I): a [{Ni(L)2}2(CuI)6] cluster resembling the active site of nickel-containing enzymes.
Angamuthu, Raja; Gelauff, Lodewijk L; Siegler, Maxime A; Spek, Anthony L; Bouwman, Elisabeth; Chemical communications (Cambridge, England) 34 (2009) 2700–2702; doi:10.1039/b900423h

data_7104412
_publ_section_title
;
 A molecular cage of nickel(II) and copper(I): a [{Ni(L)2}2(CuI)6]
 cluster resembling the active site of nickel-containing enzymes.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2700
_journal_page_last               2702
_journal_paper_doi               10.1039/b900423h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C44 H60 Cu6 I6 Ni2 S8'
_chemical_formula_sum            'C44 H60 Cu6 I6 Ni2 S8'
_chemical_formula_weight         2105.46
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.088(1)
_cell_angle_beta                 84.143(1)
_cell_angle_gamma                70.505(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6566(5)
_cell_length_b                   14.1559(4)
_cell_length_c                   19.9857(7)
_cell_measurement_reflns_used    21097
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      1.53
_cell_volume                     3090.49(19)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF08 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67305
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    5.915
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         12170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+4.5087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                8494
_reflns_number_total             12170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b900423h.txt
_cod_data_source_block           2
_cod_database_code               7104412