First-Transition-Metal Complexes Containing the Ligands 6-Amino-6-methylperhydro-1,4-diazepine (AAZ) and a New Functionalized Derivative: Can AAZ Act as a Mimetic Ligand for 1,4,7-Triazacyclononane?
Rosely A. Peralta; Ademir Neves; Adailton J. Bortoluzzi; Annelise Casellato; Ademir dos Anjos; Alessandra Greatti; Fernando R. Xavier; Bruno Szpoganicz; Inorganic Chemistry 44 (2005) 7690–7692; doi:10.1021/ic050755c

data_4309839
_publ_section_title
;
First-Transition-Metal Complexes Containing the Ligands
6-Amino-6-methylperhydro-1,4-diazepine (AAZ) and a New Functionalized
Derivative: Can AAZ Act as a Mimetic Ligand for 1,4,7-Triazacyclononane?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7690
_journal_page_last               7692
_journal_paper_doi               10.1021/ic050755c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C31 H39 Cl Fe N5 O9 Zn'
_chemical_formula_weight         782.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.03(2)
_cell_angle_beta                 99.01(1)
_cell_angle_gamma                115.28(1)
_cell_formula_units_Z            2
_cell_length_a                   11.561(3)
_cell_length_b                   12.747(2)
_cell_length_c                   13.333(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.84
_cell_measurement_theta_min      5.15
_cell_volume                     1707.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6353
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0751P)^2^+0.6401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                3765
_reflns_number_total             6068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050755csi20050512_011941_1.cif
_cod_data_source_block           complex3
_cod_database_code               4309839