(2,3,7,8,12,13,17,18-Octaethylporphinato)(trifluoromethanesulfonato)iron(III)
Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 64 (2008) m1366–; doi:10.1107/S1600536808031504

data_2219863
_publ_section_title
(2,3,7,8,12,13,17,18-Octaethylporphinato)(trifluoromethanesulfonato)iron(III)
_journal_coeditor_code           HB2808
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1366
_journal_paper_doi               10.1107/S1600536808031504
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C F3 O3 S) (C36 H44 N4)]'
_chemical_formula_moiety         'C37 H44 F3 Fe N4 O3 S'
_chemical_formula_sum            'C37 H44 F3 Fe N4 O3 S'
_chemical_formula_weight         737.67
_chemical_name_systematic
;
(2,3,7,8,12,13,17,18-Octaethylporphinato)(trifluoromethanesulfonato)iron(III)
;
_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                96.324(5)
_cell_angle_beta                 115.007(5)
_cell_angle_gamma                111.721(6)
_cell_formula_units_Z            2
_cell_length_a                   12.2180(14)
_cell_length_b                   12.7994(15)
_cell_length_c                   13.8028(16)
_cell_measurement_reflns_used    7756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.33
_cell_volume                     1723.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \w
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17956
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6731
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0375
_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^)+(0.058P)^2^+1.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                6207
_reflns_number_total             6731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2808.cif
_cod_data_source_block           I
_cod_database_code               2219863
_cod_database_fobs_code          2219863