Aurophilicity-Coordination Interplay in the Design of Cyano-Bridged Nickel(II)-Gold(I) Bimetallic Assemblies: Structural and Computational Studies of the Gold(I)-Gold(I) Interactions
Enrique Colacio; Francesc Lloret; Raikko Kivekäs; José Suárez-Varela; Markku R. Sundberg; Rolf Uggla; Inorganic Chemistry 42 (2003) 560–565; doi:10.1021/ic025949w

data_4312971
_publ_contact_author
;
     Prof. Enrique Colacio
     Departamento de Qu\'imica Inorg\'anica
     Facultad de Ciencias
     Universidad de Granada
     E-18071 Granada
     Spain
;
_publ_contact_author_email       ecolacio@ugr.es
_publ_contact_author_fax         '+34 958 248526'
_publ_contact_author_phone       '+34 958 243236'
_publ_section_title
;
 Aurophilicity-Coordination Interplay in the Design of Cyano-Bridged
 Nickel(II)-Gold(I) Bimetallic Assemblies: Structural and Computational
 Studies of the Gold(I)-Gold(I) Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              560
_journal_page_last               565
_journal_paper_doi               10.1021/ic025949w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C8 H16 Au2 N8 Ni'
_chemical_formula_sum            'C8 H16 Au2 N8 Ni'
_chemical_formula_weight         676.93
_chemical_name_systematic
; 
 ? 
;
_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                 118.717(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.793(4)
_cell_length_b                   8.119(4)
_cell_length_c                   12.107(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      15.68
_cell_measurement_theta_min      7.50
_cell_volume                     1533.9(11)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 
1993a)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 
1993a)
;
_computing_data_reduction
;
Texsan Process (Molecular Structure Corporation, 1993b)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        25.23
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
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_exptl_absorpt_correction_T_max  0.0732
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_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews 1968'
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_exptl_crystal_density_meas      ?
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_exptl_crystal_size_max          0.40
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+24.8776P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                1242
_reflns_number_total             1394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025949w_s1_1.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1533.9(10)
_cod_database_code               4312971