Fe(III) complex of biuret-amide based macrocyclic ligand as peroxidase enzyme mimic
Chakadola Panda; Tamas Panda; Munmun Ghosh; Rahul Banerjee; Sayam Sen Gupta; Chem.Commun. 47 (2011) 8016–; doi:10.1039/c1cc12686e

data_7106650
_publ_section_title
;
 Fe(III) complex of biuret-amide based macrocyclic ligand as peroxidase
 enzyme mimic
;
_journal_name_full               Chem.Commun.
_journal_page_first              8016
_journal_paper_doi               10.1039/c1cc12686e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C17 H19 Cl Fe N5 O4, C8 H20 N, C8 N'
_chemical_formula_sum            'C33 H39 Cl Fe N7 O4'
_chemical_formula_weight         689.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.169(17)
_cell_length_b                   22.169(17)
_cell_length_c                   14.93(2)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.13
_cell_measurement_theta_min      10.42
_cell_volume                     7338(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1139
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81929
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0660
_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^)+(0.1300P)^2^+0.3111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2182
_reflns_number_gt                2791
_reflns_number_total             4711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12686e.txt
_cod_data_source_block           Fe_Complex
_cod_original_sg_symbol_H-M      P4(2)/mbc
_cod_database_code               7106650