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_4327684
_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         588.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 97.42(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.450(2)
_cell_length_b                   10.646(1)
_cell_length_c                   23.891(2)
_cell_measurement_reflns_used    4836
_cell_measurement_temperature    160
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      1.45
_cell_volume                     4401.1(8)
_diffrn_ambient_temperature      160
_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  0.08
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28505
_diffrn_reflns_theta_max         24.2
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.80
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.78
_exptl_crystal_description       ' elongated plate '
_exptl_crystal_F_000             2403.15
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.0910
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         4836
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.042916
_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 5
 coefficients Ar(1.676, 1.687 , 1.829 , 0.680 , 0.507) for
  the Chebyshev polynomial ArTr(x) where x was Fc/Fc(max).
;
_refine_ls_wR_factor_obs         0.0408
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_observed          4836
_reflns_number_total             6928
_reflns_observed_criterion       >0.50\s(I)
_cod_data_source_file            ic9715502B_2.cif
_cod_data_source_block           (1)
_cod_original_cell_volume        4401.13
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C28 H26 Ni2 S20 N4 '
_cod_database_code               4327684