Influence of the Substituents on the Electronic and Electrochemical Properties of a New Square-Planar Nickel-Bis(quinoxaline-6,7-dithiolate) System: Synthesis, Spectroscopy, Electrochemistry, Crystallography, and Theoretical Investigation
Ramababu Bolligarla; Samala Nagaprasad Reddy; Gummadi Durgaprasad; Vudagandla Sreenivasulu; Samar K. Das; Inorganic Chemistry 52 (2013) 66–76; doi:10.1021/ic301017g

data_4331606
_publ_contact_author_address
; 
School of Chemistry
University of Hyderabad
Hyderabad 500 046,
India
;
_publ_contact_author_email       skdsc@uohyd.ernet.in
_publ_contact_author_name
;
Dr. Samar K. Das
;
_publ_contact_author_phone       +91-40-23011007
_publ_section_title
;
 Influence of the Substituents on the Electronic and Electrochemical
 Properties of a New Square-Planar Nickel-Bis(quinoxaline-6,7-dithiolate)
 System: Synthesis, Spectroscopy, Electrochemistry, Crystallography, and
 Theoretical Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              66
_journal_page_last               76
_journal_paper_doi               10.1021/ic301017g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '2(C24 H20 P), C16 H8 N4 Ni S4'
_chemical_formula_sum            'C64 H48 N4 Ni P2 S4'
_chemical_formula_weight         1121.95
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.476(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.993(2)
_cell_length_b                   13.2302(9)
_cell_length_c                   16.4171(11)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.48
_cell_volume                     5201.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27521
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.9504
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.834
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0804
_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^)+(0.0942P)^2^+30.2143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                4643
_reflns_number_total             5393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301017g_si_002_2.cif
_cod_data_source_block           compound1b
_cod_original_cell_volume        5201.6(7)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4331606