Highest Recorded N-O Stretching Frequency for 6-Coordinate {Fe-NO}(7) Complexes: An Iron Nitrosyl Model for His3 Active Sites.
Li, Jia; Banerjee, Atanu; Pawlak, Piotr L.; Brennessel, William W.; Chavez, Ferman A.; Inorganic chemistry 53 (2014) 5414–5416; doi:10.1021/ic500558j

data_4338456
_publ_section_title
;
 Highest Recorded N-O Stretching Frequency for 6-Coordinate {Fe-NO}(7)
 Complexes: An Iron Nitrosyl Model for His3 Active Sites.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5414
_journal_page_last               5416
_journal_paper_doi               10.1021/ic500558j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C26 H39 F6 Fe N6 O6 P S2'
_chemical_formula_sum            'C26 H39 F6 Fe N6 O6 P S2'
_chemical_formula_weight         796.57
_chemical_name_common            04145a
_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                86.810(1)
_cell_angle_beta                 81.916(1)
_cell_angle_gamma                87.187(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4972(8)
_cell_length_b                   10.0608(8)
_cell_length_c                   18.4293(15)
_cell_measurement_reflns_used    2595
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.57
_cell_volume                     1739.2(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17084
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0469P)^2^+1.2318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                4878
_reflns_number_total             6126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500558j_si_002.cif
_cod_data_source_block           04145a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338456--4338457.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338456