(Ethanolato)[2,3,7,8,12,13,17,18-octaethylporphyrinato(2{-})]iron(III)
Cheng, Lin; Xu, Nan; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 66 (2010) m1458–; doi:10.1107/S1600536810041024

data_2227442
_publ_section_title
;
 (Ethanolato)[2,3,7,8,12,13,17,18-octaethylporphyrinato(2{-})]iron(III)
;
_journal_coeditor_code           FK2027
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1458
_journal_paper_doi               10.1107/S1600536810041024
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C2 H5 O) (C36 H44 N4)]'
_chemical_formula_moiety         'C38 H49 Fe N4 O'
_chemical_formula_sum            'C38 H49 Fe N4 O'
_chemical_formula_weight         633.66
_chemical_name_systematic
;
(Ethanolato)[2,3,7,8,12,13,17,18-octaethylporphyrinato(2-)]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                106.312(7)
_cell_angle_beta                 105.181(8)
_cell_angle_gamma                97.830(9)
_cell_formula_units_Z            2
_cell_length_a                   10.3918(13)
_cell_length_b                   10.4791(12)
_cell_length_c                   16.4765(18)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      11.97
_cell_measurement_theta_min      2.72
_cell_volume                     1618.7(4)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_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      163(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5868
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0.98
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.8721
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+1.2400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4779
_reflns_number_total             5540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fk2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        1618.7(3)
_cod_database_code               2227442
_cod_database_fobs_code          2227442