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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/60/7016046.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_7016046
loop_
_publ_author_name
'Eichhöfer, Andreas'
'Buth, Gernot'
'Dolci, Francesco'
'Fink, Karin'
'Mole, Richard A.'
'Wood, Paul T.'
_publ_section_title
;
 Homoleptic 1-D iron selenolate complexes-synthesis, structure,
 magnetic and thermal behaviour of [Fe(SeR)(2)] (R = Ph, Mes).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7022
_journal_page_last               7032
_journal_paper_doi               10.1039/c1dt10089k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '[Fe(SePh)2(phen)2]*C4H8O'
_chemical_formula_sum            'C40 H34 Fe N4 O Se2'
_chemical_formula_weight         800.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.849(3)
_cell_length_b                   11.434(2)
_cell_length_c                   20.168(4)
_cell_measurement_reflns_used    29148
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      1.38
_cell_volume                     3414.6(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    SCHAKAL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22983
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  0.6404
_exptl_absorpt_correction_T_min  0.5300
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+1.7683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                5545
_reflns_number_total             6414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10089k.txt
_cod_data_source_block           3
_cod_original_cell_volume        3414.6(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7016046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.81115(2) 0.79243(3) 0.074917(18) 0.04009(10) Uani 1 1 d . . .
Se1 Se 0.955436(19) 0.81933(2) 0.150229(14) 0.04859(9) Uani 1 1 d . . .
Se2 Se 0.76921(2) 1.00942(2) 0.093829(15) 0.05129(9) Uani 1 1 d . . .
N1 N 0.82586(14) 0.59711(18) 0.06127(10) 0.0414(5) Uani 1 1 d . . .
N2 N 0.73043(14) 0.71265(18) 0.14868(10) 0.0409(5) Uani 1 1 d . . .
N3 N 0.69319(14) 0.77383(19) -0.00056(11) 0.0445(5) Uani 1 1 d . . .
N4 N 0.86664(14) 0.81558(18) -0.02118(11) 0.0424(5) Uani 1 1 d . . .
C1 C 0.87651(19) 0.5394(3) 0.02093(14) 0.0486(6) Uani 1 1 d . . .
H1 H 0.9127 0.5832 -0.0070 0.058 Uiso 1 1 calc R . .
C2 C 0.8794(2) 0.4175(3) 0.01738(15) 0.0558(7) Uani 1 1 d . . .
H2 H 0.9180 0.3801 -0.0116 0.067 Uiso 1 1 calc R . .
C3 C 0.8266(2) 0.3529(3) 0.05560(15) 0.0557(7) Uani 1 1 d . . .
H3 H 0.8271 0.2700 0.0530 0.067 Uiso 1 1 calc R . .
C4 C 0.77126(19) 0.4098(2) 0.09911(13) 0.0479(6) Uani 1 1 d . . .
C5 C 0.7145(2) 0.3479(3) 0.14169(16) 0.0575(7) Uani 1 1 d . . .
H5 H 0.7093 0.2652 0.1385 0.069 Uiso 1 1 calc R . .
C6 C 0.6687(2) 0.4065(3) 0.18622(15) 0.0549(7) Uani 1 1 d . . .
H6 H 0.6317 0.3644 0.2144 0.066 Uiso 1 1 calc R . .
C7 C 0.67443(17) 0.5311(2) 0.19201(13) 0.0442(6) Uani 1 1 d . . .
C8 C 0.63296(19) 0.5941(3) 0.24120(14) 0.0510(6) Uani 1 1 d . . .
H8 H 0.5989 0.5546 0.2724 0.061 Uiso 1 1 calc R . .
C9 C 0.6422(2) 0.7126(3) 0.24367(14) 0.0531(7) Uani 1 1 d . . .
H9 H 0.6161 0.7562 0.2775 0.064 Uiso 1 1 calc R . .
C10 C 0.69022(19) 0.7696(2) 0.19613(14) 0.0478(6) Uani 1 1 d . . .
H10 H 0.6944 0.8525 0.1977 0.057 Uiso 1 1 calc R . .
C11 C 0.72456(16) 0.5937(2) 0.14771(12) 0.0387(5) Uani 1 1 d . . .
C12 C 0.77486(16) 0.5323(2) 0.10099(12) 0.0394(5) Uani 1 1 d . . .
C13 C 0.60695(19) 0.7606(3) 0.01017(16) 0.0555(7) Uani 1 1 d . . .
H13 H 0.5912 0.7530 0.0548 0.067 Uiso 1 1 calc R . .
C14 C 0.5382(2) 0.7572(3) -0.04069(18) 0.0682(9) Uani 1 1 d . . .
H14 H 0.4772 0.7469 -0.0308 0.082 Uiso 1 1 calc R . .
C15 C 0.5595(2) 0.7689(4) -0.10465(19) 0.0736(10) Uani 1 1 d . . .
H15 H 0.5132 0.7669 -0.1398 0.088 Uiso 1 1 calc R . .
C16 C 0.6490(2) 0.7838(3) -0.11884(16) 0.0632(8) Uani 1 1 d . . .
C17 C 0.6783(3) 0.7960(4) -0.18467(18) 0.0823(12) Uani 1 1 d . . .
H17 H 0.6350 0.7923 -0.2217 0.099 Uiso 1 1 calc R . .
C18 C 0.7654(3) 0.8126(4) -0.19492(17) 0.0773(11) Uani 1 1 d . . .
H18 H 0.7828 0.8177 -0.2392 0.093 Uiso 1 1 calc R . .
C19 C 0.8328(2) 0.8226(3) -0.14068(15) 0.0560(7) Uani 1 1 d . . .
C20 C 0.9227(2) 0.8517(3) -0.14861(15) 0.0601(8) Uani 1 1 d . . .
H20 H 0.9428 0.8630 -0.1918 0.072 Uiso 1 1 calc R . .
C21 C 0.9814(2) 0.8636(3) -0.09374(15) 0.0560(7) Uani 1 1 d . . .
H21 H 1.0424 0.8851 -0.0983 0.067 Uiso 1 1 calc R . .
C22 C 0.95117(18) 0.8439(2) -0.03069(14) 0.0480(6) Uani 1 1 d . . .
H22 H 0.9932 0.8511 0.0070 0.058 Uiso 1 1 calc R . .
C23 C 0.80717(18) 0.8075(2) -0.07555(13) 0.0444(6) Uani 1 1 d . . .
C24 C 0.71424(19) 0.7862(2) -0.06440(14) 0.0464(6) Uani 1 1 d . . .
C25 C 0.97971(18) 0.6652(3) 0.18426(13) 0.0472(6) Uani 1 1 d . . .
C26 C 1.0469(2) 0.5973(3) 0.16045(16) 0.0635(8) Uani 1 1 d . . .
H26 H 1.0816 0.6272 0.1265 0.076 Uiso 1 1 calc R . .
C27 C 1.0647(3) 0.4857(4) 0.1854(2) 0.0830(12) Uani 1 1 d . . .
H27 H 1.1107 0.4396 0.1680 0.100 Uiso 1 1 calc R . .
C28 C 1.0167(3) 0.4419(3) 0.2347(2) 0.0865(13) Uani 1 1 d . . .
H28 H 1.0285 0.3652 0.2512 0.104 Uiso 1 1 calc R . .
C29 C 0.9509(3) 0.5096(3) 0.2604(2) 0.0731(10) Uani 1 1 d . . .
H29 H 0.9187 0.4803 0.2959 0.088 Uiso 1 1 calc R . .
C30 C 0.9315(2) 0.6199(3) 0.23502(15) 0.0540(7) Uani 1 1 d . . .
H30 H 0.8849 0.6651 0.2523 0.065 Uiso 1 1 calc R . .
C31 C 0.7316(2) 1.0552(2) 0.00450(15) 0.0516(6) Uani 1 1 d . . .
C32 C 0.7950(2) 1.0868(2) -0.03984(15) 0.0549(7) Uani 1 1 d . . .
H32 H 0.8571 1.0878 -0.0248 0.066 Uiso 1 1 calc R . .
C33 C 0.7703(3) 1.1166(3) -0.10477(18) 0.0722(9) Uani 1 1 d . . .
H33 H 0.8151 1.1383 -0.1337 0.087 Uiso 1 1 calc R . .
C34 C 0.6815(3) 1.1148(4) -0.1274(2) 0.0945(13) Uani 1 1 d . . .
H34 H 0.6642 1.1346 -0.1723 0.113 Uiso 1 1 calc R . .
C35 C 0.6171(3) 1.0844(4) -0.0851(3) 0.0981(14) Uani 1 1 d . . .
H35 H 0.5554 1.0826 -0.1013 0.118 Uiso 1 1 calc R . .
C36 C 0.6410(2) 1.0560(3) -0.0187(2) 0.0716(9) Uani 1 1 d . . .
H36 H 0.5957 1.0373 0.0104 0.086 Uiso 1 1 calc R . .
O1 O 0.4204(2) 0.5969(3) 0.18795(17) 0.1085(10) Uani 1 1 d . . .
C38 C 0.3587(5) 0.5037(5) 0.1811(4) 0.143(3) Uani 1 1 d . . .
H38A H 0.3209 0.5007 0.2195 0.172 Uiso 1 1 calc R . .
H38B H 0.3909 0.4282 0.1781 0.172 Uiso 1 1 calc R . .
C39 C 0.3006(4) 0.5287(5) 0.1165(3) 0.1192(19) Uani 1 1 d . . .
H39A H 0.2719 0.4564 0.0982 0.143 Uiso 1 1 calc R . .
H39B H 0.2531 0.5871 0.1239 0.143 Uiso 1 1 calc R . .
C40 C 0.3668(4) 0.5754(6) 0.0720(4) 0.139(2) Uani 1 1 d . . .
H40A H 0.3431 0.6455 0.0477 0.167 Uiso 1 1 calc R . .
H40B H 0.3837 0.5157 0.0396 0.167 Uiso 1 1 calc R . .
C41 C 0.4460(3) 0.6058(7) 0.1209(3) 0.128(2) Uani 1 1 d . . .
H41A H 0.4968 0.5518 0.1146 0.153 Uiso 1 1 calc R . .
H41B H 0.4665 0.6864 0.1124 0.153 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'
H H 0.0000 0.0000 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
_geom_angle_publ_flag
N4 Fe1 N2 157.27(8) . . ?
N4 Fe1 N3 74.69(8) . . ?
N2 Fe1 N3 88.97(8) . . ?
N4 Fe1 N1 88.01(8) . . ?
N2 Fe1 N1 74.52(8) . . ?
N3 Fe1 N1 84.34(8) . . ?
N4 Fe1 Se1 99.11(6) . . ?
N2 Fe1 Se1 97.15(6) . . ?
N3 Fe1 Se1 173.77(6) . . ?
N1 Fe1 Se1 96.15(5) . . ?
N4 Fe1 Se2 97.22(6) . . ?
N2 Fe1 Se2 98.60(6) . . ?
N3 Fe1 Se2 90.38(6) . . ?
N1 Fe1 Se2 171.35(5) . . ?
Se1 Fe1 Se2 89.846(16) . . ?
C25 Se1 Fe1 103.26(8) . . ?
C31 Se2 Fe1 100.34(8) . . ?
C1 N1 C12 117.2(2) . . ?
C1 N1 Fe1 129.10(18) . . ?
C12 N1 Fe1 113.72(16) . . ?
C10 N2 C11 117.8(2) . . ?
C10 N2 Fe1 125.69(18) . . ?
C11 N2 Fe1 116.47(16) . . ?
C13 N3 C24 117.5(3) . . ?
C13 N3 Fe1 128.0(2) . . ?
C24 N3 Fe1 114.27(17) . . ?
C22 N4 C23 117.8(2) . . ?
C22 N4 Fe1 125.77(19) . . ?
C23 N4 Fe1 116.32(17) . . ?
N1 C1 C2 123.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C2 C3 C4 119.5(3) . . ?
C12 C4 C3 117.1(3) . . ?
C12 C4 C5 120.0(3) . . ?
C3 C4 C5 122.9(3) . . ?
C6 C5 C4 120.2(3) . . ?
C5 C6 C7 121.3(3) . . ?
C11 C7 C8 118.0(3) . . ?
C11 C7 C6 119.2(2) . . ?
C8 C7 C6 122.8(2) . . ?
C9 C8 C7 119.2(2) . . ?
C8 C9 C10 119.6(3) . . ?
N2 C10 C9 122.9(3) . . ?
N2 C11 C7 122.5(2) . . ?
N2 C11 C12 117.6(2) . . ?
C7 C11 C12 119.9(2) . . ?
N1 C12 C4 123.3(2) . . ?
N1 C12 C11 117.5(2) . . ?
C4 C12 C11 119.2(2) . . ?
N3 C13 C14 123.2(3) . . ?
C15 C14 C13 119.2(3) . . ?
C14 C15 C16 120.1(3) . . ?
C15 C16 C24 117.0(3) . . ?
C15 C16 C17 124.3(3) . . ?
C24 C16 C17 118.7(3) . . ?
C18 C17 C16 121.4(3) . . ?
C17 C18 C19 121.5(3) . . ?
C20 C19 C23 117.7(3) . . ?
C20 C19 C18 123.5(3) . . ?
C23 C19 C18 118.8(3) . . ?
C21 C20 C19 119.3(3) . . ?
C20 C21 C22 119.6(3) . . ?
N4 C22 C21 122.9(3) . . ?
N4 C23 C19 122.7(3) . . ?
N4 C23 C24 117.4(2) . . ?
C19 C23 C24 119.9(3) . . ?
N3 C24 C16 123.0(3) . . ?
N3 C24 C23 117.4(2) . . ?
C16 C24 C23 119.6(3) . . ?
C26 C25 C30 118.2(3) . . ?
C26 C25 Se1 121.0(2) . . ?
C30 C25 Se1 120.8(2) . . ?
C25 C26 C27 120.9(3) . . ?
C28 C27 C26 120.5(4) . . ?
C27 C28 C29 119.6(4) . . ?
C28 C29 C30 120.4(4) . . ?
C29 C30 C25 120.4(3) . . ?
C36 C31 C32 117.7(3) . . ?
C36 C31 Se2 121.6(3) . . ?
C32 C31 Se2 120.7(2) . . ?
C33 C32 C31 122.0(3) . . ?
C34 C33 C32 119.8(4) . . ?
C33 C34 C35 119.9(4) . . ?
C34 C35 C36 121.0(4) . . ?
C31 C36 C35 119.6(4) . . ?
C38 O1 C41 100.2(5) . . ?
O1 C38 C39 105.2(5) . . ?
C40 C39 C38 103.1(5) . . ?
C39 C40 C41 101.9(5) . . ?
O1 C41 C40 110.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 2.178(2) . ?
Fe1 N2 2.179(2) . ?
Fe1 N3 2.243(2) . ?
Fe1 N1 2.263(2) . ?
Fe1 Se1 2.5504(9) . ?
Fe1 Se2 2.5932(7) . ?
Se1 C25 1.916(3) . ?
Se2 C31 1.919(3) . ?
N1 C1 1.325(3) . ?
N1 C12 1.362(3) . ?
N2 C10 1.335(3) . ?
N2 C11 1.363(3) . ?
N3 C13 1.323(3) . ?
N3 C24 1.355(3) . ?
N4 C22 1.324(3) . ?
N4 C23 1.359(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.358(4) . ?
C3 C4 1.406(4) . ?
C4 C12 1.402(4) . ?
C4 C5 1.434(4) . ?
C5 C6 1.346(4) . ?
C6 C7 1.431(4) . ?
C7 C11 1.402(3) . ?
C7 C8 1.405(4) . ?
C8 C9 1.362(4) . ?
C9 C10 1.399(4) . ?
C11 C12 1.430(3) . ?
C13 C14 1.392(4) . ?
C14 C15 1.357(5) . ?
C15 C16 1.391(5) . ?
C16 C24 1.409(4) . ?
C16 C17 1.435(5) . ?
C17 C18 1.337(5) . ?
C18 C19 1.431(5) . ?
C19 C20 1.397(4) . ?
C19 C23 1.405(4) . ?
C20 C21 1.363(4) . ?
C21 C22 1.398(4) . ?
C23 C24 1.435(4) . ?
C25 C26 1.379(4) . ?
C25 C30 1.392(4) . ?
C26 C27 1.390(5) . ?
C27 C28 1.360(6) . ?
C28 C29 1.379(6) . ?
C29 C30 1.384(5) . ?
C31 C36 1.390(5) . ?
C31 C32 1.394(4) . ?
C32 C33 1.376(5) . ?
C33 C34 1.363(6) . ?
C34 C35 1.372(7) . ?
C35 C36 1.398(6) . ?
O1 C38 1.405(6) . ?
O1 C41 1.436(6) . ?
C38 C39 1.534(9) . ?
C39 C40 1.479(8) . ?
C40 C41 1.517(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652831
2 PubChem 139156689
