Redox-Switchable Chromophores Based on Metal (Ni, Pd, Pt) Mixed-Ligand Dithiolene Complexes Showing Molecular Second-Order Nonlinear-Optical Activity
Davide Espa; Luca Pilia; Luciano Marchiò; Maria Laura Mercuri; Angela Serpe; Alberto Barsella; Alain Fort; Simon J. Dalgleish; Neil Robertson; Paola Deplano; Inorganic Chemistry 50 (2011) 2058–2060; doi:10.1021/ic102343g

data_4324665
_publ_section_title
;
 Redox-Switchable Chromophores Based on Metal (Ni, Pd, Pt) Mixed-Ligand
 Dithiolene Complexes Showing Molecular Second-Order Nonlinear-Optical
 Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2058
_journal_page_last               2060
_journal_paper_doi               10.1021/ic102343g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C21 H18 N2 Pd S7'
_chemical_formula_sum            'C21 H18 N2 Pd S7'
_chemical_formula_weight         629.19
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.191(6)
_cell_angle_beta                 106.113(5)
_cell_angle_gamma                104.301(6)
_cell_formula_units_Z            2
_cell_length_a                   7.828(3)
_cell_length_b                   12.132(4)
_cell_length_c                   13.872(5)
_cell_measurement_reflns_used    7319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      1.76
_cell_volume                     1208.4(8)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir2004
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12926
_diffrn_reflns_theta_full        24.85
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                2879
_reflns_number_total             4163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102343g_si_001_1.cif
_cod_data_source_block           pd409
_cod_database_code               4324665