Alkaline Side-Coordination Strategy for the Design of Nickel(II) and Nickel(III) Bis(1,2-diselenolene) Complex Based Materials
Xavi Ribas; João C. Dias; Jorge Morgado; Klaus Wurst; Isabel C. Santos; Manuel Almeida; José Vidal-Gancedo; Jaume Veciana; Concepció Rovira; Inorganic Chemistry 43 (2004) 3631–3641; doi:10.1021/ic049860x

data_4311123
_publ_section_title
;
 Alkaline Side-Coordination Strategy for the Design of Nickel(II) and
 Nickel(III) Bis(1,2-diselenolene) Complex Based Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3631
_journal_page_last               3641
_journal_paper_doi               10.1021/ic049860x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C20 H38 N3 Ni0.5 Se2'
_chemical_formula_weight         507.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 99.382(15)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   8.2493(13)
_cell_length_b                   20.3335(19)
_cell_length_c                   14.238(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2356.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5428
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9160
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.2270
_refine_ls_R_factor_gt           0.0853
_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^)+(0.0568P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                2037
_reflns_number_total             5087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049860xsi20040203_051657.cif
_cod_data_source_block           nipdsb
_cod_original_cell_volume        2356.4(6)
_cod_original_formula_sum        'C20 H38 N3 Ni0.50 Se2'
_cod_database_code               4311123