New [M(R,R'timdt)2] Metal-Dithiolenes and Related Compounds (M = Ni, Pd, Pt; R,R'timdt = Monoanion of Disubstituted Imidazolidine-2,4,5-trithiones): An Experimental and Theoretical Investigation
Maria Carla Aragoni; Massimiliano Arca; Francesco Demartin; Francesco A. Devillanova; Alessandra Garau; Francesco Isaia; Francesco Lelj; Vito Lippolis; Gaetano Verani; Journal of the American Chemical Society 121 (1999) 7098–7107; doi:10.1021/ja990827x

data_4116477
_publ_section_title
;
 New [M(R,R'timdt)2] Metal-Dithiolenes and Related Compounds (M = Ni, Pd,
 Pt; R,R'timdt = Monoanion of Disubstituted
 Imidazolidine-2,4,5-trithiones): An Experimental and Theoretical
 Investigation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7098
_journal_page_last               7107
_journal_paper_doi               10.1021/ja990827x
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C14 H20 N4 Ni S6'
_chemical_formula_weight         495.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             99-03-24
_audit_creation_method           'from The Personal SDP version 2.1.1'
_cell_angle_alpha                97.79(2)
_cell_angle_beta                 104.12(2)
_cell_angle_gamma                91.26(2)
_cell_formula_units_Z            1
_cell_length_a                   5.723(3)
_cell_length_b                   9.580(6)
_cell_length_c                   9.670(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     508.6(5)
_computing_cell_refinement       'CAD4 (Enraf Nonius)'
_computing_data_collection       'CAD4 (Enraf Nonius)'
_computing_data_reduction        'The Personal SDP, 1991'
_computing_molecular_graphics    'The Personal SDP (1991)'
_computing_publication_material  'The Personal SDP (1991)'
_computing_structure_refinement
' Full-matrix least-squares  (The Personal SDP, 1991)'
_diffrn_ambient_temperature      293(1)
_diffrn_measurement_device       'CAD4 (Enraf Nonius)'
_diffrn_measurement_method       omega
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2007
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    155.62
_exptl_absorpt_correction_T_max  0.514
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
' The correction was based on Fourier analysis of the data.'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       prism
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.454
_refine_diff_density_min         -.550
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.388
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.107
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.050
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1152
_reflns_number_total             1789
_reflns_observed_criterion
' refln observed if F~o~ > 2.0 * 3.00 * sigma(F~o~)'
_cod_data_source_file            ja990827x_2.cif
_cod_data_source_block           COMPOUND7c
_cod_depositor_comments
;Adding missing symop for P-1 space group. The authors indicate
 correctly the space group but the -x,-y,-z symop was missing. A quick
 visualization of the structure indicates that the group is clearly P
 -1.
;
_cod_original_sg_number          1
_cod_database_code               4116477