A Mixed-Metal Pentanuclear Complex Containing Linked Ni^II^N~2~S~2~ and Cu^I^I Units
Fox, S.; Stibrany, R. T.; Potenza, J. A.; Schugar, H. J.; Acta Crystallographica Section C 52 (1996) 2731–2734; doi:10.1107/S0108270196001308

data_2005689
_publ_section_title
;
 A Mixed-Metal Pentanuclear Complex Containing Linked Ni^II^N~2~S~2~
 and Cu^I^I Units
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2731
_journal_page_last               2734
_journal_paper_doi               10.1107/S0108270196001308
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu3 Ni2 I3 (C14 H28 N2 S2)2] , 2C H3 C N'
_chemical_formula_moiety         'C28 H56 Cu3 I3 N4 Ni2 S4,C4 H6 N2'
_chemical_formula_structural     '[(NiN2S2C14H28)2(CuI)3].2(CH3CN)'
_chemical_formula_sum            'C32 H62 Cu3 I3 N6 Ni2 S4'
_chemical_formula_weight         1343.87
_chemical_name_systematic
; Bis[S,S'(-)-trans-3,3'-(1,2-cyclohexandiyldinitrilo)-bis(2-methylpropane-2-
thialato)nickel(II)]
[(\m-iodocopper(I)-\k^2^S^1^,S^2'^)(\m-iodocopper(I)-\k^2^S^2^,S^1'^)(\m-
iodocopper(I)-\k^2^S^2^,S^2'^)].diacetonitrile
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_symbol                IntTabIV
_cell_angle_alpha                96.49(2)
_cell_angle_beta                 106.84(3)
_cell_angle_gamma                107.77(3)
_cell_formula_units_Z            2
_cell_length_a                   12.837(3)
_cell_length_b                   18.081(4)
_cell_length_c                   11.747(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16.82
_cell_measurement_theta_min      11.93
_cell_volume                     2423.7(14)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MULTAN11/82 (Main et al., 1982)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  MULTAN11/82
_computing_structure_solution    MULTAN11/82
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5933
_diffrn_reflns_theta_max         22.0
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.16
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   '\y scan (SDP; Enraf-Nonius, 1985)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      1.84(1)
_exptl_crystal_density_method
; flotation in a mixture of carbon tetrachloride and
1,2-dibromoethane
;
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.60
_refine_ls_hydrogen_treatment
; H atoms found in difference Fourier syntheses or placed at calculated
positions and not refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4724
_refine_ls_R_factor_all          5.25
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/[\s^2^(F^2^)+0.0016F^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          4724
_reflns_number_total             5933
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1057.cif
_cod_data_source_block           A
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F^2^/[\s^2^(F^2^)+0.0016F^4^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F^2^/[\s^2^(F^2^)+0.0016F^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2422.0
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005689