#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:34:54 +0100 (jue 28 de nov de 2019) $
#$Revision: 244196 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/85/7238503.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7238503
loop_
_publ_author_name
'Nemec, Ivan'
'Herchel, Radovan'
'Šalitroš, Ivan'
'Trávníček, Zdeněk'
'Moncoľ, Ján'
'Fuess, Hartmut'
'Ruben, Mario'
'Linert, Wolfgang'
_publ_section_title
;
 Anion driven modulation of magnetic intermolecular interactions and spin
 crossover properties in an isomorphous series of mononuclear iron(iii)
 complexes with a hexadentate Schiff base ligand
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              7015
_journal_paper_doi               10.1039/c2ce25862e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C20 H24 Fe N4 O4, I'
_chemical_formula_sum            'C20 H24 Fe I N4 O4'
_chemical_formula_weight         567.18
_chemical_name_systematic
;
1,8-Bis(4-hydroxysalicylaldiminato)-3,6-diazaoctane)
-iron(iii) iodide
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 130.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.168(3)
_cell_length_b                   9.680(3)
_cell_length_c                   13.871(4)
_cell_measurement_temperature    160(2)
_cell_volume                     1043.2(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur detector: Sapphire2 (large Be window)'
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi 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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8646
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_correction_T_min  0.5730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.619
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0620
_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/[σ²(Fo²)+(0.1077P)²+0.3035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                1464
_reflns_number_total             1844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25862e.txt
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7238503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7347(7) 0.5019(6) 0.3848(5) 0.0193(13) Uani 1 1 d .
C2 C 0.8245(8) 0.6132(6) 0.3859(6) 0.0225(14) Uani 1 1 d .
H2 H 0.8352 0.6194 0.3229 0.027 Uiso 1 1 calc R
C3 C 0.8978(8) 0.7143(6) 0.4789(6) 0.0233(14) Uani 1 1 d .
C4 C 0.8848(8) 0.7076(7) 0.5729(6) 0.0296(16) Uani 1 1 d .
H4 H 0.9332 0.7781 0.6350 0.035 Uiso 1 1 calc R
C5 C 0.8012(8) 0.5980(7) 0.5741(6) 0.0258(14) Uani 1 1 d .
H5 H 0.7940 0.5925 0.6389 0.031 Uiso 1 1 calc R
C6 C 0.7259(8) 0.4939(6) 0.4830(6) 0.0221(13) Uani 1 1 d .
C7 C 0.6496(8) 0.3779(7) 0.4964(6) 0.0248(15) Uani 1 1 d .
H7 H 0.6610 0.3742 0.5699 0.030 Uiso 1 1 calc R
C8 C 0.4965(9) 0.1672(7) 0.4421(7) 0.0339(17) Uani 1 1 d .
H8A H 0.4805 0.1984 0.5019 0.041 Uiso 1 1 calc R
H8B H 0.5739 0.0860 0.4783 0.041 Uiso 1 1 calc R
C9 C 0.3233(9) 0.1317(7) 0.3139(6) 0.0311(16) Uani 1 1 d .
H9A H 0.2816 0.0419 0.3192 0.037 Uiso 1 1 calc R
H9B H 0.2373 0.2033 0.2899 0.037 Uiso 1 1 calc R
C10 C 0.4048(9) -0.0125(7) 0.2101(7) 0.0402(18) Uani 1 1 d .
H10A H 0.3697 -0.0864 0.2388 0.048 Uiso 1 1 calc R
H10B H 0.3512 -0.0318 0.1214 0.048 Uiso 1 1 calc R
Fe1 Fe 0.5000 0.27780(12) 0.2500 0.0178(3) Uani 1 2 d S
I1 I 1.0000 0.85385(7) 0.2500 0.0374(3) Uani 1 2 d S
N1 N 0.5674(7) 0.2791(5) 0.4159(5) 0.0211(11) Uani 1 1 d .
N2 N 0.3428(7) 0.1240(5) 0.2175(5) 0.0244(12) Uani 1 1 d .
H1N2 H 0.2354 0.1405 0.1395 0.029 Uiso 1 1 calc R
O1 O 0.6683(5) 0.4084(4) 0.2951(4) 0.0206(9) Uani 1 1 d .
O2 O 0.9842(6) 0.8241(4) 0.4826(4) 0.0288(11) Uani 1 1 d .
H2A H 0.9907 0.8160 0.4255 0.043 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 118.0(5) . .
O1 C1 C6 123.7(5) . .
C2 C1 C6 118.2(5) . .
C3 C2 C1 120.3(6) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
O2 C3 C2 122.1(6) . .
O2 C3 C4 116.8(6) . .
C2 C3 C4 121.1(6) . .
C5 C4 C3 118.8(6) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C4 C5 C6 122.1(6) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 119.3(6) . .
C5 C6 C7 118.1(6) . .
C1 C6 C7 122.4(6) . .
N1 C7 C6 124.7(6) . .
N1 C7 H7 117.7 . .
C6 C7 H7 117.7 . .
N1 C8 C9 105.0(5) . .
N1 C8 H8A 110.7 . .
C9 C8 H8A 110.7 . .
N1 C8 H8B 110.7 . .
C9 C8 H8B 110.7 . .
H8A C8 H8B 108.8 . .
N2 C9 C8 109.7(6) . .
N2 C9 H9A 109.7 . .
C8 C9 H9A 109.7 . .
N2 C9 H9B 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C10 C10 N2 110.6(4) 2_655 .
C10 C10 H10A 109.5 2_655 .
N2 C10 H10A 109.5 . .
C10 C10 H10B 109.5 2_655 .
N2 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
O1 Fe1 O1 95.5(3) . 2_655
O1 Fe1 N1 86.51(19) . 2_655
O1 Fe1 N1 92.98(19) 2_655 2_655
O1 Fe1 N1 92.98(19) . .
O1 Fe1 N1 86.51(19) 2_655 .
N1 Fe1 N1 179.2(3) 2_655 .
O1 Fe1 N2 173.3(2) . .
O1 Fe1 N2 90.12(19) 2_655 .
N1 Fe1 N2 96.8(2) 2_655 .
N1 Fe1 N2 83.8(2) . .
O1 Fe1 N2 90.12(19) . 2_655
O1 Fe1 N2 173.3(2) 2_655 2_655
N1 Fe1 N2 83.8(2) 2_655 2_655
N1 Fe1 N2 96.8(2) . 2_655
N2 Fe1 N2 84.5(3) . 2_655
C7 N1 C8 118.8(6) . .
C7 N1 Fe1 124.8(4) . .
C8 N1 Fe1 115.8(4) . .
C9 N2 C10 114.6(5) . .
C9 N2 Fe1 108.2(4) . .
C10 N2 Fe1 111.1(4) . .
C9 N2 H1N2 107.6 . .
C10 N2 H1N2 107.6 . .
Fe1 N2 H1N2 107.6 . .
C1 O1 Fe1 125.3(4) . .
C3 O2 H2A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.319(7) .
C1 C2 1.405(9) .
C1 C6 1.424(8) .
C2 C3 1.392(9) .
C2 H2 0.9500 .
C3 O2 1.359(7) .
C3 C4 1.394(9) .
C4 C5 1.366(10) .
C4 H4 0.9500 .
C5 C6 1.397(9) .
C5 H5 0.9500 .
C6 C7 1.443(9) .
C7 N1 1.286(8) .
C7 H7 0.9500 .
C8 N1 1.470(8) .
C8 C9 1.530(10) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.475(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C10 1.486(15) 2_655
C10 N2 1.496(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
Fe1 O1 1.881(4) .
Fe1 O1 1.881(4) 2_655
Fe1 N1 1.932(5) 2_655
Fe1 N1 1.932(5) .
Fe1 N2 2.011(5) .
Fe1 N2 2.011(5) 2_655
N2 H1N2 0.9300 .
O2 H2A 0.8400 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 C1 C2 C3 -179.7(5) .
C6 C1 C2 C3 -1.9(9) .
C1 C2 C3 O2 -179.4(5) .
C1 C2 C3 C4 0.2(9) .
O2 C3 C4 C5 -179.1(6) .
C2 C3 C4 C5 1.3(9) .
C3 C4 C5 C6 -1.1(10) .
C4 C5 C6 C1 -0.5(10) .
C4 C5 C6 C7 176.2(6) .
O1 C1 C6 C5 179.7(5) .
C2 C1 C6 C5 2.0(9) .
O1 C1 C6 C7 3.1(9) .
C2 C1 C6 C7 -174.6(6) .
C5 C6 C7 N1 175.7(6) .
C1 C6 C7 N1 -7.6(10) .
N1 C8 C9 N2 44.5(7) .
C6 C7 N1 C8 180.0(6) .
C6 C7 N1 Fe1 -9.3(9) .
C9 C8 N1 C7 142.0(6) .
C9 C8 N1 Fe1 -29.5(7) .
O1 Fe1 N1 C7 21.9(5) .
O1 Fe1 N1 C7 -73.4(5) 2_655
N1 Fe1 N1 C7 -25.7(5) 2_655
N2 Fe1 N1 C7 -163.9(5) .
N2 Fe1 N1 C7 112.4(5) 2_655
O1 Fe1 N1 C8 -167.1(4) .
O1 Fe1 N1 C8 97.5(5) 2_655
N1 Fe1 N1 C8 145.2(4) 2_655
N2 Fe1 N1 C8 7.0(4) .
N2 Fe1 N1 C8 -76.6(5) 2_655
C8 C9 N2 C10 84.5(7) .
C8 C9 N2 Fe1 -40.1(6) .
C10 C10 N2 C9 -93.4(9) 2_655
C10 C10 N2 Fe1 29.6(9) 2_655
O1 Fe1 N2 C9 80.0(18) .
O1 Fe1 N2 C9 -67.8(4) 2_655
N1 Fe1 N2 C9 -160.8(4) 2_655
N1 Fe1 N2 C9 18.7(4) .
N2 Fe1 N2 C9 116.1(5) 2_655
O1 Fe1 N2 C10 -47(2) .
O1 Fe1 N2 C10 165.6(5) 2_655
N1 Fe1 N2 C10 72.6(5) 2_655
N1 Fe1 N2 C10 -107.9(5) .
N2 Fe1 N2 C10 -10.5(4) 2_655
C2 C1 O1 Fe1 -164.0(4) .
C6 C1 O1 Fe1 18.4(8) .
O1 Fe1 O1 C1 60.4(4) 2_655
N1 Fe1 O1 C1 153.1(5) 2_655
N1 Fe1 O1 C1 -26.3(5) .
N2 Fe1 O1 C1 -87.2(18) .
N2 Fe1 O1 C1 -123.1(5) 2_655
