Comprehensive Fe-Ligand Vibration Identification in {FeNO}(6) Hemes.
Li, Jianfeng; Peng, Qian; Oliver, Allen G.; Alp, E. Ercan; Hu, Michael Y.; Zhao, Jiyong; Sage, J. Timothy; Scheidt, W. Robert; Journal of the American Chemical Society  (2014) 141218154634001–; doi:10.1021/ja5105766

data_4123146
_publ_section_title
;
 Comprehensive Fe-Ligand Vibration Identification in {FeNO}(6) Hemes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141218154634001
_journal_paper_doi               10.1021/ja5105766
_journal_year                    2014
_chemical_formula_moiety         '(C40 H50 Fe N7 O), (Cl O4), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C40.5 H51 Cl2 Fe N7 O5'
_chemical_formula_weight         842.63
_chemical_name_common            'Fe(III)(OEP)(2-MeHIm)(NO), ClO4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                93.915(4)
_cell_angle_beta                 106.122(4)
_cell_angle_gamma                112.247(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9333(11)
_cell_length_b                   13.7311(13)
_cell_length_c                   15.0616(15)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4843
_cell_measurement_theta_min      2.3757
_cell_volume                     1971.9(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2007; Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFer (CCDC, 2005)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Brucker d8 ApexII CCD diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28604
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2008) SADABS. University of G\"ottingen, Germany.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0799P)^2^+3.5795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                7053
_reflns_number_total             8039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5105766_si_002.cif
_cod_data_source_block           jfli58_0m
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40.50 H51 Cl2 Fe N7 O5'
_cod_database_code               4123146