Synthesis and Electrochemical Studies of Diiron Complexes of 1,8-Naphthyridine-Based Dinucleating Ligands to Model Features of the Active Sites of Non-Heme Diiron Enzymes
Chuan He; Stephen J. Lippard; Inorganic Chemistry 40 (2001) 1414–1420; doi:10.1021/ic000975k

data_4319462
_publ_section_title
;
 Synthesis and Electrochemical Studies of Diiron Complexes of
 1,8-Naphthyridine-Based Dinucleating Ligands to Model Features of the
 Active Sites of Non-Heme Diiron Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1414
_journal_page_last               1420
_journal_paper_doi               10.1021/ic000975k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C62 H62 F6 Mn2 N8 O10 S2'
_chemical_formula_weight         1367.20
_chemical_name_common            '[Mn2(BPMAN)(PhCyCOO)2](OTf)2'
_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                82.0690(10)
_cell_angle_beta                 70.0740(10)
_cell_angle_gamma                64.6370(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5590(4)
_cell_length_b                   14.6503(4)
_cell_length_c                   18.3921(6)
_cell_measurement_temperature    188(2)
_cell_volume                     3103.54(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13760
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.557
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1412
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         8572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                6151
_reflns_number_total             8572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000975k_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4319462