Nitrosyliron(III) Porphyrinates: Porphyrin Core Conformation and FeNO Geometry. Any Correlation?
Mary K. Ellison; Charles E. Schulz; W. Robert Scheidt; Journal of the American Chemical Society 124 (2002) 13833–13841; doi:10.1021/ja0207145

data_4115300
_publ_section_title
;
 Nitrosyliron(III) Porphyrinates: Porphyrin Core Conformation and FeNO
 Geometry. Any Correlation?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13833
_journal_page_last               13841
_journal_paper_doi               10.1021/ja0207145
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C40.5 H51 Cl2 Fe N7 O5'
_chemical_formula_weight         842.63
_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
_cell_angle_alpha                69.427(3)
_cell_angle_beta                 71.504(3)
_cell_angle_gamma                89.054(3)
_cell_formula_units_Z            4
_cell_length_a                   14.062(2)
_cell_length_b                   16.175(3)
_cell_length_c                   19.948(3)
_cell_measurement_reflns_used    7805
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.31
_cell_volume                     4005.3(11)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       '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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37717
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        'no observable crystal decay'
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'DARK PURPLE'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       IRREGULAR
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.956
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         22586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1558
_refine_ls_wR_factor_obs         0.1338
_reflns_number_observed          14253
_reflns_number_total             22586
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0207145_2.cif
_cod_data_source_block           FE3OEPNO2MEHIM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C40.50 H51 Cl2 Fe N7 O5'
_cod_database_code               4115300