Versatile N2S2 nickel-dithiolates as mono- and bridging bidentate, S-donor ligands to gold(I).
Pinder, Tiffany A.; Montalvo, Steven K.; Lunsford, Allen M.; Hsieh, Chung-Hung; Reibenspies, Joseph H.; Darensbourg, Marcetta Y.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 138–144; doi:10.1039/c3dt52295d

data_7029255
_publ_section_title
;
 Versatile N2S2 nickel-dithiolates as mono- and bridging bidentate,
 S-donor ligands to gold(I).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              138
_journal_page_last               144
_journal_paper_doi               10.1039/c3dt52295d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C96 H100 Au4 N10 Ni2 O7 P4 S4'
_chemical_formula_weight         2663.26
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                75.987(2)
_cell_angle_beta                 78.277(2)
_cell_angle_gamma                71.395(2)
_cell_formula_units_Z            2
_cell_length_a                   13.465(2)
_cell_length_b                   16.178(2)
_cell_length_c                   25.137(4)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.36
_cell_volume                     4987.7(13)
_computing_cell_refinement       'APEXII (Bruker, 2012a)'
_computing_data_collection       'APEXII (Bruker, 2012a)'
_computing_data_reduction        'SAINT (Bruker, 2012b)'
_computing_molecular_graphics    'shelXLe (H\"ubschle 2011)'
_computing_publication_material  'Ciftab (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            59144
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         2.101
_exptl_absorpt_coefficient_mu    6.436
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2009/1 (Bruker,2009) was employed for absorption correction.
wR2(int) was   0.1511 before and   0.0538 after correction.
The ratio of minimum to maximum transmission factors was   0.4205.
Additional spherical absorption correction applied with mu*r =  0.2000.
The \l/2 correction factor of 0.0015 was applied.
;
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       'plate     '
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.615
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         24138
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+26.6216P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19886
_reflns_number_total             24138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52295d.txt
_cod_data_source_block           niau
_cod_original_cell_volume        4987.9(13)
_cod_database_code               7029255
_shelx_estimated_absorpt_t_min   0.565
_shelx_estimated_absorpt_t_max   0.739
_shelxl_version_number           2013-2
_shelx_res_checksum              8254
_shelx_hkl_checksum              58828