Preparation and Crystal Structure of Dual-Functional Precursor Complex Bis(acetylacetonato)nickel(II) with 4-Pyridyltetrathiafulvalene
Wang, Lei; Zhang, Bin; Zhang, Jingping; Inorganic Chemistry 45 (2006) 6860–6863; doi:10.1021/ic060095r

data_4332184
_publ_section_title
;
 Preparation and Crystal Structure of Dual-Functional Precursor Complex
 Bis(acetylacetonato)nickel(II) with 4-Pyridyltetrathiafulvalene
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6860
_journal_page_last               6863
_journal_paper_doi               10.1021/ic060095r
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C32 H28 N2 Ni O4 S8'
_chemical_formula_weight         819.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3220(5)
_cell_length_b                   8.5055(5)
_cell_length_c                   28.6082(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1767.58(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            9625
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.9558
_exptl_absorpt_correction_T_min  0.6287
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                2885
_reflns_number_total             3451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060095rsup1.cif
_cod_data_source_block           0207
_cod_database_code               4332184