Mapping NO Movements in Crystalline [Fe(Porph)(NO)(1-MeIm)]
Nathan J. Silvernail; Alexander Barabanschikov; J. Timothy Sage; Bruce C. Noll; W. Robert Scheidt; Journal of the American Chemical Society 131 (2009) 2131–2140; doi:10.1021/ja8055613

data_4103893
_publ_contact_author_address
;Dept. of Chemistry and Biochemistry                    
251 Nieuwland Science Hall
University of Notre Dame                         
Notre Dame, IN 46556-5670     
;
_publ_contact_author_email       scheidt.1@nd.edu
_publ_contact_author_fax         '01 574 631 4044'
_publ_contact_author_name        'W. Robert Scheidt'
_publ_contact_author_phone       '01 574 631 6816'
_publ_section_title
;
 Mapping NO Movements in Crystalline [Fe(Porph)(NO)(1-MeIm)]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2131
_journal_page_last               2140
_journal_paper_doi               10.1021/ja8055613
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C52 H30 F12 Fe N7 O'
_chemical_formula_sum            'C52 H30 F12 Fe N7 O'
_chemical_formula_weight         1052.68
_chemical_name_common            '[Fe(TpCF3PP)(NO)(1-MeIm)]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.2220(10)
_cell_angle_beta                 101.4460(10)
_cell_angle_gamma                94.2530(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0195(2)
_cell_length_b                   12.5326(2)
_cell_length_c                   15.5689(3)
_cell_measurement_reflns_used    8414
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      29.8841
_cell_measurement_theta_min      2.4046
_cell_volume                     2278.81(7)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2001)'
_computing_molecular_graphics    'Platon (Spek, 2004)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f 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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            111834
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.9202
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, R.H. ACTA Cryst. (1995) A51, 33-38'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1066
_exptl_crystal_recrystallization_method
'vapor diffusion (chloroform/isopropanol)'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .839
_refine_diff_density_min         -.551
_refine_diff_density_rms         .059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+2.2525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                11069
_reflns_number_total             13271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8055613_si_002.cif
_cod_data_source_block           ns59_0m
_cod_database_code               4103893