Four-Coordinate Iron(II) Porphyrinates: Electronic Configuration Change by Intermolecular Interaction
Chuanjiang Hu; Bruce C. Noll; Charles E. Schulz; W. Robert Scheidt; Inorganic Chemistry 46 (2007) 619–621; doi:10.1021/ic0620182

data_4307522
_publ_section_title
;
Four-Coordinate Iron(II) Porphyrinates: Electronic Configuration Change
by Intermolecular Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              619
_journal_page_last               621
_journal_paper_doi               10.1021/ic0620182
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '(C44 H28 Fe N4) 0.5(C7 H8)'
_chemical_formula_sum            'C47.5 H32 Fe N4'
_chemical_formula_weight         714.62
_chemical_melting_point          ?
_chemical_name_common            Fe(TPP)
_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                80.328(1)
_cell_angle_beta                 88.146(1)
_cell_angle_gamma                72.101(1)
_cell_formula_units_Z            2
_cell_length_a                   9.1510(1)
_cell_length_b                   13.2900(1)
_cell_length_c                   14.8260(2)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5638
_cell_measurement_theta_min      2.6682
_cell_volume                     1691.07(3)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SAINT/XPREP'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65154
_diffrn_reflns_theta_full        32.68
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.8704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.5526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                10205
_reflns_number_total             12299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0620182si20061020_035926.cif
_cod_data_source_block           fetpp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C47.50 H32 Fe N4'
_cod_database_code               4307522