#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023905.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_7023905
loop_
_publ_author_name
'Scott, Hayley S.'
'Ross, Tamsyn M.'
'Chilton, Nicholas F.'
'Gass, Ian A.'
'Moubaraki, Boujemaa'
'Chastanet, Guillaume'
'Paradis, Nicolas'
'Lètard, Jean-François'
'Vignesh, Kuduva R.'
'Rajaraman, Gopalan'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Crown-linked dipyridylamino-triazine ligands and their spin-crossover
 iron(ii) derivatives: magnetism, photomagnetism and cooperativity.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16494
_journal_page_last               16509
_journal_paper_doi               10.1039/c3dt51839f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
;
C48 H60 Fe N18 O4 Se2
;
_chemical_formula_sum            'C48 H60 Fe N18 O4 Se2'
_chemical_formula_weight         1166.91
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   16.781(3)
_cell_length_b                   19.268(4)
_cell_length_c                   17.107(3)
_cell_measurement_reflns_used    21886
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      0.41
_cell_volume                     5531.3(18)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.1338
_diffrn_reflns_av_sigmaI/netI    0.1671
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20679
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
This could amount to a large number of partially occupied water,
methanol or dichloromethane and so can not be specified
;
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1933
_refine_ls_R_factor_gt           0.0855
_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)+(0.1033P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2171
_reflns_number_gt                3035
_reflns_number_total             6673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51839f.txt
_cod_data_source_block           platon
_cod_original_cell_volume        5531.3(19)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7023905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, 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
Se1 Se 0.35366(5) 0.51419(4) 0.14510(5) 0.0678(3) Uani 1 1 d .
Fe1 Fe 0.5000 0.30970(5) 0.2500 0.0215(3) Uani 1 2 d S
O1 O 0.4246(2) -0.12982(19) 0.1134(2) 0.0471(11) Uani 1 1 d .
O2 O 0.6741(2) -0.1422(2) 0.2443(3) 0.0537(12) Uani 1 1 d .
N1 N 0.4186(3) 0.3851(2) 0.2115(3) 0.0348(11) Uani 1 1 d .
N2 N 0.5519(2) 0.31207(19) 0.1331(2) 0.0228(9) Uani 1 1 d .
N3 N 0.4266(2) 0.22567(19) 0.1987(2) 0.0221(9) Uani 1 1 d .
N4 N 0.5318(2) 0.19169(18) 0.1168(2) 0.0226(9) Uani 1 1 d .
N5 N 0.6630(2) 0.16586(19) 0.0923(2) 0.0245(10) Uani 1 1 d .
N6 N 0.5707(2) 0.0755(2) 0.1239(2) 0.0234(10) Uani 1 1 d .
N7 N 0.7078(2) 0.04804(19) 0.0991(2) 0.0262(10) Uani 1 1 d .
N8 N 0.7939(2) 0.1382(2) 0.0725(3) 0.0355(11) Uani 1 1 d .
N9 N 0.6157(3) -0.0372(2) 0.1260(2) 0.0261(10) Uani 1 1 d .
C1 C 0.3941(3) 0.4365(3) 0.1855(3) 0.0363(14) Uani 1 1 d .
C2 C 0.3518(3) 0.2175(3) 0.2263(3) 0.0297(12) Uani 1 1 d .
H2 H 0.3314 0.2518 0.2608 0.036 Uiso 1 1 calc R
C3 C 0.3038(3) 0.1627(3) 0.2073(3) 0.0347(14) Uani 1 1 d .
H3 H 0.2516 0.1587 0.2284 0.042 Uiso 1 1 calc R
C4 C 0.3340(3) 0.1131(3) 0.1561(3) 0.0355(14) Uani 1 1 d .
H4 H 0.3029 0.0737 0.1426 0.043 Uiso 1 1 calc R
C5 C 0.4086(3) 0.1213(3) 0.1254(3) 0.0305(13) Uani 1 1 d .
H5 H 0.4295 0.0883 0.0895 0.037 Uiso 1 1 calc R
C6 C 0.4533(3) 0.1786(2) 0.1475(3) 0.0215(11) Uani 1 1 d .
C7 C 0.5484(3) 0.2594(2) 0.0834(3) 0.0247(12) Uani 1 1 d .
C8 C 0.5587(3) 0.2662(2) 0.0038(3) 0.0311(13) Uani 1 1 d .
H8 H 0.5548 0.2269 -0.0297 0.037 Uiso 1 1 calc R
C9 C 0.5747(3) 0.3302(3) -0.0259(3) 0.0364(14) Uani 1 1 d .
H9 H 0.5827 0.3363 -0.0805 0.044 Uiso 1 1 calc R
C10 C 0.5793(3) 0.3866(3) 0.0246(3) 0.0359(14) Uani 1 1 d .
H10 H 0.5902 0.4319 0.0053 0.043 Uiso 1 1 calc R
C11 C 0.5678(3) 0.3755(2) 0.1023(3) 0.0292(13) Uani 1 1 d .
H11 H 0.5712 0.4140 0.1368 0.035 Uiso 1 1 calc R
C12 C 0.5906(3) 0.1412(2) 0.1106(3) 0.0214(11) Uani 1 1 d .
C13 C 0.7195(3) 0.1172(2) 0.0882(3) 0.0263(12) Uani 1 1 d .
C14 C 0.6322(3) 0.0315(3) 0.1166(3) 0.0239(12) Uani 1 1 d .
C15 C 0.8129(3) 0.2119(3) 0.0658(3) 0.0358(14) Uani 1 1 d .
H15A H 0.8686 0.2195 0.0828 0.043 Uiso 1 1 calc R
H15B H 0.7777 0.2385 0.1012 0.043 Uiso 1 1 calc R
C16 C 0.8030(4) 0.2387(3) -0.0165(4) 0.062(2) Uani 1 1 d .
H16A H 0.8429 0.2171 -0.0505 0.093 Uiso 1 1 calc R
H16B H 0.8102 0.2892 -0.0169 0.093 Uiso 1 1 calc R
H16C H 0.7495 0.2273 -0.0355 0.093 Uiso 1 1 calc R
C17 C 0.8593(3) 0.0884(3) 0.0604(4) 0.0511(18) Uani 1 1 d .
H17A H 0.8968 0.1073 0.0212 0.061 Uiso 1 1 calc R
H17B H 0.8372 0.0445 0.0395 0.061 Uiso 1 1 calc R
C18 C 0.9032(4) 0.0736(4) 0.1340(5) 0.075(2) Uani 1 1 d .
H18A H 0.9256 0.1168 0.1546 0.112 Uiso 1 1 calc R
H18B H 0.9463 0.0407 0.1233 0.112 Uiso 1 1 calc R
H18C H 0.8665 0.0536 0.1725 0.112 Uiso 1 1 calc R
C19 C 0.6791(3) -0.0891(2) 0.1187(3) 0.0319(13) Uani 1 1 d .
H19A H 0.7175 -0.0735 0.0785 0.038 Uiso 1 1 calc R
H19B H 0.6555 -0.1334 0.1005 0.038 Uiso 1 1 calc R
C20 C 0.7233(3) -0.1019(3) 0.1944(3) 0.0404(15) Uani 1 1 d .
H20A H 0.7737 -0.1270 0.1838 0.048 Uiso 1 1 calc R
H20B H 0.7364 -0.0572 0.2198 0.048 Uiso 1 1 calc R
C21 C 0.6995(4) -0.1426(4) 0.3235(4) 0.0592(19) Uani 1 1 d .
H21A H 0.7557 -0.1271 0.3263 0.071 Uiso 1 1 calc R
H21B H 0.6967 -0.1905 0.3442 0.071 Uiso 1 1 calc R
C22 C 0.5374(3) -0.0614(3) 0.1523(3) 0.0258(12) Uani 1 1 d .
H22A H 0.5090 -0.0228 0.1783 0.031 Uiso 1 1 calc R
H22B H 0.5444 -0.0991 0.1909 0.031 Uiso 1 1 calc R
C23 C 0.4883(3) -0.0875(3) 0.0848(3) 0.0394(14) Uani 1 1 d .
H23A H 0.4663 -0.0477 0.0552 0.047 Uiso 1 1 calc R
H23B H 0.5223 -0.1149 0.0489 0.047 Uiso 1 1 calc R
C24 C 0.3516(4) -0.0953(4) 0.1265(4) 0.0575(19) Uani 1 1 d .
H24A H 0.3247 -0.0855 0.0761 0.069 Uiso 1 1 calc R
H24B H 0.3610 -0.0507 0.1537 0.069 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'
O O 0.0106 0.0060 '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'
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
N1 Fe1 N1 92.4(2) 4_655 .
N1 Fe1 N2 90.77(16) 4_655 .
N1 Fe1 N2 87.57(16) . .
N1 Fe1 N2 87.57(16) 4_655 4_655
N1 Fe1 N2 90.77(16) . 4_655
N2 Fe1 N2 177.6(2) . 4_655
N1 Fe1 N3 172.50(16) 4_655 .
N1 Fe1 N3 91.13(16) . .
N2 Fe1 N3 82.79(15) . .
N2 Fe1 N3 98.98(14) 4_655 .
N1 Fe1 N3 91.13(16) 4_655 4_655
N1 Fe1 N3 172.50(16) . 4_655
N2 Fe1 N3 98.98(14) . 4_655
N2 Fe1 N3 82.79(15) 4_655 4_655
N3 Fe1 N3 86.1(2) . 4_655
C24 O1 C23 115.7(5) . .
C20 O2 C21 113.6(5) . .
C1 N1 Fe1 160.2(4) . .
C7 N2 C11 116.7(4) . .
C7 N2 Fe1 123.7(3) . .
C11 N2 Fe1 117.0(3) . .
C6 N3 C2 117.5(4) . .
C6 N3 Fe1 124.6(3) . .
C2 N3 Fe1 117.6(3) . .
C12 N4 C6 123.7(4) . .
C12 N4 C7 117.6(4) . .
C6 N4 C7 118.5(4) . .
C13 N5 C12 114.0(4) . .
C12 N6 C14 113.0(4) . .
C14 N7 C13 113.6(4) . .
C13 N8 C15 120.9(4) . .
C13 N8 C17 121.7(4) . .
C15 N8 C17 117.4(4) . .
C14 N9 C22 121.9(4) . .
C14 N9 C19 120.4(4) . .
C22 N9 C19 117.4(4) . .
N1 C1 Se1 178.3(5) . .
N3 C2 C3 123.7(5) . .
N3 C2 H2 118.1 . .
C3 C2 H2 118.1 . .
C2 C3 C4 117.7(5) . .
C2 C3 H3 121.1 . .
C4 C3 H3 121.1 . .
C5 C4 C3 119.7(5) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 118.8(5) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
N3 C6 C5 122.5(5) . .
N3 C6 N4 115.2(4) . .
C5 C6 N4 122.3(5) . .
N2 C7 C8 123.8(4) . .
N2 C7 N4 116.4(4) . .
C8 C7 N4 119.8(4) . .
C9 C8 C7 118.6(5) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C8 C9 C10 119.1(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 118.5(5) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
N2 C11 C10 123.3(5) . .
N2 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
N6 C12 N5 127.3(4) . .
N6 C12 N4 118.3(4) . .
N5 C12 N4 114.4(4) . .
N5 C13 N8 117.4(4) . .
N5 C13 N7 125.3(5) . .
N8 C13 N7 117.3(4) . .
N7 C14 N6 126.7(4) . .
N7 C14 N9 116.7(4) . .
N6 C14 N9 116.5(4) . .
N8 C15 C16 112.5(5) . .
N8 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
N8 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N8 C17 C18 112.1(6) . .
N8 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
N8 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N9 C19 C20 113.2(4) . .
N9 C19 H19A 108.9 . .
C20 C19 H19A 108.9 . .
N9 C19 H19B 108.9 . .
C20 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
O2 C20 C19 108.5(5) . .
O2 C20 H20A 110.0 . .
C19 C20 H20A 110.0 . .
O2 C20 H20B 110.0 . .
C19 C20 H20B 110.0 . .
H20A C20 H20B 108.4 . .
O2 C21 C24 111.4(5) . 4_655
O2 C21 H21A 109.4 . .
C24 C21 H21A 109.4 4_655 .
O2 C21 H21B 109.4 . .
C24 C21 H21B 109.4 4_655 .
H21A C21 H21B 108.0 . .
N9 C22 C23 111.2(4) . .
N9 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
N9 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
O1 C23 C22 109.7(4) . .
O1 C23 H23A 109.7 . .
C22 C23 H23A 109.7 . .
O1 C23 H23B 109.7 . .
C22 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
O1 C24 C21 107.3(6) . 4_655
O1 C24 H24A 110.3 . .
C21 C24 H24A 110.3 4_655 .
O1 C24 H24B 110.3 . .
C21 C24 H24B 110.3 4_655 .
H24A C24 H24B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C1 1.783(6) .
Fe1 N1 2.101(4) 4_655
Fe1 N1 2.101(4) .
Fe1 N2 2.182(4) .
Fe1 N2 2.182(4) 4_655
Fe1 N3 2.216(4) .
Fe1 N3 2.216(4) 4_655
O1 C24 1.412(7) .
O1 C23 1.431(6) .
O2 C20 1.419(6) .
O2 C21 1.421(7) .
N1 C1 1.160(6) .
N2 C7 1.325(6) .
N2 C11 1.357(6) .
N3 C6 1.339(6) .
N3 C2 1.349(6) .
N4 C12 1.391(6) .
N4 C6 1.440(6) .
N4 C7 1.452(6) .
N5 C13 1.336(6) .
N5 C12 1.341(6) .
N6 C12 1.329(6) .
N6 C14 1.343(6) .
N7 C14 1.341(6) .
N7 C13 1.359(6) .
N8 C13 1.340(6) .
N8 C15 1.460(6) .
N8 C17 1.472(7) .
N9 C14 1.362(6) .
N9 C22 1.465(6) .
N9 C19 1.465(6) .
C2 C3 1.367(7) .
C2 H2 0.9500 .
C3 C4 1.393(7) .
C3 H3 0.9500 .
C4 C5 1.367(8) .
C4 H4 0.9500 .
C5 C6 1.387(7) .
C5 H5 0.9500 .
C7 C8 1.380(7) .
C8 C9 1.361(7) .
C8 H8 0.9500 .
C9 C10 1.391(7) .
C9 H9 0.9500 .
C10 C11 1.360(7) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C15 C16 1.509(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.485(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.513(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C24 1.516(9) 4_655
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.506(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C21 1.516(9) 4_655
C24 H24A 0.9900 .
C24 H24B 0.9900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.232 0.250 71 26 ' '
2 0.000 0.768 0.750 71 26 ' '
3 0.500 0.732 0.250 71 26 ' '
4 0.500 0.268 0.750 71 26 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160838
