[2,2'-(2,6,9,13-Tetraazatetradecane-1,14-diyl)diphenolato]iron(III) iodide
Assey, Gervas; Butcher, Ray J.; Gultneh, Yilma; Yisgedu, Teshome; Acta Crystallographica Section E 66 (2010) m711–m712; doi:10.1107/S1600536810018787

data_2226347
_publ_section_title
;
 [2,2'-(2,6,9,13-Tetraazatetradecane-1,14-diyl)diphenolato]iron(III)
 iodide
;
_journal_coeditor_code           ZL2278
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m711
_journal_page_last               m712
_journal_paper_doi               10.1107/S1600536810018787
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C22 H32 N4 O2)] I'
_chemical_formula_moiety         'C22 H32 Fe N4 O2 +, I -'
_chemical_formula_sum            'C22 H32 Fe I N4 O2'
_chemical_formula_weight         567.27
_chemical_name_systematic
;
[2,2'-(2,6,9,13-Tetraazatetradecane-1,14-diyl)diphenolato]iron(III) iodide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.39580(10)
_cell_length_b                   13.05090(10)
_cell_length_c                   19.4047(3)
_cell_measurement_reflns_used    18399
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.7352
_cell_measurement_theta_min      4.6011
_cell_volume                     2379.48(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.84
_diffrn_reflns_theta_min         4.73
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            'dark brown-red'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.447
_refine_ls_abs_structure_details 'Flack (1983), 4113 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.018(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         9836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0354P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                7672
_reflns_number_total             9836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2278.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_database_code               2226347
_cod_database_fobs_code          2226347