Formazanate Ligands as Structurally Versatile, Redox-Active Analogues of β-Diketiminates in Zinc Chemistry.
Chang, Mu-Chieh; Roewen, Peter; Travieso-Puente, Raquel; Lutz, Martin; Otten, Edwin; Inorganic chemistry 54 (2015) 379–388; doi:10.1021/ic5025873

data_4341916
_publ_section_title
;
 Formazanate Ligands as Structurally Versatile, Redox-Active Analogues of
 \b-Diketiminates in Zinc Chemistry.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              379
_journal_page_last               388
_journal_paper_doi               10.1021/ic5025873
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C40 H39 N9 Zn'
_chemical_formula_weight         711.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 104.010(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.070(4)
_cell_length_b                   12.864(3)
_cell_length_c                   19.235(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3618.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            99698
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9513
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         8651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+2.0127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                7215
_reflns_number_total             8651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5025873_si_005.cif
_cod_data_source_block           mo_molan022c_0m
_cod_depositor_comments
'Adding full bibliography for 4341915--4341919.cif.'
_cod_original_cell_volume        3618.2(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4341916