Synthesis, Structure, and Physical Properties of Nickel Bis(dithiolene) Metal Complexes, [Ni(dmit)2], with Highly Polar Cyanine Dyes
Isabelle Malfant; Raquel Andreu; Pascal G. Lacroix; Christophe Faulmann; Patrick Cassoux; Inorganic Chemistry 37 (1998) 3361–3370; doi:10.1021/ic971550+

data_4327685
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205, route de Narbonne, 31077 Toulouse Cedex
France
;
_publ_contact_author_email       ' pascal@lcctoul.lcc-toulouse.fr '
_publ_contact_author_fax         ' (33) 5 61 55 30 03 '
_publ_contact_author_phone       ' (33) 5 61 33 31 06 '
_publ_section_title
;
 Synthesis, Structure, and Physical Properties of Nickel Bis(dithiolene)
 Metal Complexes, [Ni(dmit)2], with Highly Polar Cyanine Dyes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3361
_journal_page_last               3370
_journal_paper_doi               10.1021/ic971550+
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source
;
?
;
_chemical_formula_sum            'C14 H13 N2 Ni S10'
_chemical_formula_weight         587.58
_space_group_IT_number           2
_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
_cell_angle_alpha                114.14(1)
_cell_angle_beta                 101.84(1)
_cell_angle_gamma                93.40(1)
_cell_formula_units_Z            4
_cell_length_a                   9.776(1)
_cell_length_b                   15.195(2)
_cell_length_c                   16.999(2)
_cell_measurement_reflns_used    6533
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.45
_cell_volume                     2226.1(5)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '  STOE-IPDS '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17675
_diffrn_reflns_theta_max         24.2
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_description       ' diamond shape '
_exptl_crystal_F_000             1201.57
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0034
_refine_ls_hydrogen_treatment
;
 H atoms placced geometrically after each cycle for CH3 
 otherwise refined isotropically
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         5305
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.065648
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
Robust-resistant weighting scheme (Prince E, 1982) :
w=y[1-(\DF/6\s(Fo^2^)]^2^' where y=1/\SArTr(x) with 3
 coefficients Ar(1.101, 0.823 , 0.711 ) for
  the Chebyshev polynomial ArTr(x) where x was Fc/Fc(max).
;
_refine_ls_wR_factor_obs         0.0458
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              15
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_observed          5305
_reflns_number_total             6533
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ic9715502B_3.cif
_cod_data_source_block           (2)
_cod_original_cell_volume        2226.10
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C28 H26 Ni2 S20 N4 '
_cod_database_code               4327685