Chlorido(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III) dichloromethane sesquisolvate
Safo, Martin K.; Buentello, Kristin E.; Oliver, Allen G.; Scheidt, W. Robert; Acta Crystallographica Section E 66 (2010) m733–; doi:10.1107/S1600536810020015

data_2226709
_publ_section_title
;
 Chlorido(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
 dichloromethane sesquisolvate
;
_journal_coeditor_code           WM2352
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m733
_journal_paper_doi               10.1107/S1600536810020015
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C36 H44 N4) Cl], 1.5C H2 Cl2'
_chemical_formula_moiety         'C36 H44 Cl Fe N4, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C37.5 H47 Cl4 Fe N4'
_chemical_formula_weight         751.44
_chemical_name_systematic
;
Chlorido(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)
dichloromethane sesquisolvate
;
_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                66.46(2)
_cell_angle_beta                 80.55(2)
_cell_angle_gamma                76.10(2)
_cell_formula_units_Z            2
_cell_length_a                   10.062(6)
_cell_length_b                   13.767(5)
_cell_length_c                   14.754(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     1813.5(14)
_computing_cell_refinement       'MADNES (Messerschmidt & Pflugrath, 1987)'
_computing_data_collection       'MADNES (Messerschmidt & Pflugrath, 1987)'
_computing_data_reduction        'MADNES (Messerschmidt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.23
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Enraf--Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9130
_diffrn_reflns_theta_full        29.77
_diffrn_reflns_theta_max         29.77
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.8655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.685
_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     441
_refine_ls_number_reflns         9130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0448P)^2^+5.0201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                7073
_reflns_number_total             9130
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2352.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C37.50 H47 Cl4 Fe N4'
_cod_database_code               2226709
_cod_database_fobs_code          2226709