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_4116478
_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            'C22 H20 N4 S6'
_chemical_formula_weight         532.82
_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'
_audit_creation_date             99-03-24
_audit_creation_method           'from The Personal SDP version 2.1.1'
_audit_update_record
;
 ?
;
_cell_angle_alpha                90.0000(0)
_cell_angle_beta                 126.14(1)
_cell_angle_gamma                90.0000(0)
_cell_formula_units_Z            4
_cell_length_a                   15.419(2)
_cell_length_b                   15.799(2)
_cell_length_c                   12.989(1)
_cell_measurement_reflns_used    215
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2555.3(6)
_computing_cell_refinement       '                          '
_computing_data_collection       '                          '
_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)'
_computing_structure_solution
; SIR  (G. Cascarano and C. Giacovazzo, 1988) as implemented in The
Personal SDP
;
_diffrn_ambient_temperature      293(1)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            0
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    53.15
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.265
_refine_diff_density_min         -.144
_refine_ls_goodness_of_fit_all   0.864
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.209
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          2037
_reflns_number_total             2944
_reflns_observed_criterion
' refln observed if F~o~ > 2.0 * 3.00 * sigma(F~o~)'
_cod_data_source_file            ja990827x_1.cif
_cod_data_source_block           COMPOUND6a
_cod_database_code               4116478