Redox Trends in Terpyridine Nickel Complexes
James T. Ciszewski; Dmitry Y. Mikhaylov; Kirill V. Holin; Marsil K. Kadirov; Yulia H. Budnikova; Oleg Sinyashin; David A. Vicic; Inorganic Chemistry 50 (2011) 8630–8635; doi:10.1021/ic201184x

data_4326176
_publ_section_title
;
 Redox Trends in Terpyridine Nickel Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8630
_journal_page_last               8635
_journal_paper_doi               10.1021/ic201184x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C15 H11 Br N3 Ni'
_chemical_formula_weight         371.89
_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                 101.53(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.32(5)
_cell_length_b                   14.44(6)
_cell_length_c                   9.26(4)
_cell_measurement_reflns_used    1586
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.8385
_cell_measurement_theta_min      2.485
_cell_volume                     1352(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2410
_diffrn_reflns_av_sigmaI/netI    0.2264
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6520
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  0.6686
_exptl_absorpt_correction_T_min  0.1787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Rigaku
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       0.0032(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.1244
_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^)+(0.1186P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3026
_refine_ls_wR_factor_ref         0.3252
_reflns_number_gt                597
_reflns_number_total             1479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201184x_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1353(10)
_cod_database_code               4326176