Synthesis and Spectroscopy of μ-Oxo (O2-)-Bridged Heme/Non-heme Diiron Complexes: Models for the Active Site of Nitric Oxide Reductase
Ian M. Wasser; Constantinus F. Martens; Claudio N. Verani; Eva Rentschler; Hong-wei Huang; Pierre Moënne-Loccoz; Lev N. Zakharov; Arnold L. Rheingold; Kenneth D. Karlin; Inorganic Chemistry 43 (2004) 651–662; doi:10.1021/ic0348143

data_4310407
_publ_section_title
;
 Synthesis and Spectroscopy of \m-Oxo (O2-)-Bridged Heme/Non-heme Diiron
 Complexes: Models for the Active Site of Nitric Oxide Reductase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              651
_journal_page_last               662
_journal_paper_doi               10.1021/ic0348143
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C70 H57 Cl F12 Fe2 N8 O3 P'
_chemical_formula_weight         1464.36
_chemical_name_systematic
; 
 ? 
;
_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                104.219(4)
_cell_angle_beta                 91.572(4)
_cell_angle_gamma                107.907(4)
_cell_formula_units_Z            2
_cell_length_a                   13.185(3)
_cell_length_b                   14.590(3)
_cell_length_c                   16.885(4)
_cell_measurement_reflns_used    8734
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.35
_cell_volume                     2977.4(12)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18554
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         13078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+9.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                8997
_reflns_number_total             13078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348143si20030712_064215.cif
_cod_data_source_block           sample
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2977.3(11)
_cod_database_code               4310407