Electronic Structure of Square Planar Bis(benzene-1,2-dithiolato)metal Complexes [M(L)2]z (z= 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): An Experimental, Density Functional, and Correlated ab Initio Study
Kallol Ray; Thomas Weyhermüller; Frank Neese; Karl Wieghardt; Inorganic Chemistry 44 (2005) 5345–5360; doi:10.1021/ic0507565

data_4309292
_publ_section_title
;
Electronic Structure of Square Planar Bis(benzene-1,2-dithiolato)metal
Complexes [M(L)2]z (z= 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): An
Experimental, Density Functional, and Correlated ab Initio Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5345
_journal_page_last               5360
_journal_paper_doi               10.1021/ic0507565
_journal_volume                  44
_journal_year                    2005
_chemical_formula_structural     '[C19 H18 As]+, [C28 H40 Cu S4]-'
_chemical_formula_sum            'C47 H58 As Cu S4'
_chemical_formula_weight         889.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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
_cell_angle_alpha                83.80(1)
_cell_angle_beta                 83.23(1)
_cell_angle_gamma                66.76(1)
_cell_formula_units_Z            1
_cell_length_a                   8.3444(4)
_cell_length_b                   9.5921(4)
_cell_length_c                   15.6799(9)
_cell_measurement_temperature    100(2)
_cell_volume                     1142.55(13)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '3127 frames at 0.4 deg. in \w and 16 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17544
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.026
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10758
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.033
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+1.1710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1166
_refine_ls_wR_factor_obs         0.1112
_reflns_number_observed          9767
_reflns_number_total             10765
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0507565si20050512_085411.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+1.1710P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+1.1710P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1142.55(10)
_cod_database_code               4309292