#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:07:48 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177841 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/78/7037894.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_7037894
loop_
_publ_author_name
'Strautmann, Julia Bernhardette Hildegard'
'Dammers, Susanne'
'Limpke, Thomas'
'Parthier, Janine'
'Zimmermann, Thomas Philipp'
'Walleck, Stephan'
'Heinze-Brückner, Gabriele'
'Stammler, Anja'
'Bögge, Hartmut'
'Glaser, Thorsten'
_publ_section_title
;
 Design and synthesis of a dinucleating ligand system with varying
 terminal donor functions that provides no bridging donor and its
 application to the synthesis of a series of Fe(III)-μ-O-Fe(III)
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3340
_journal_page_last               3361
_journal_paper_doi               10.1039/c5dt03711e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C44 H58 Fe2 N4 O5, C H2 Cl2'
_chemical_formula_sum            'C45 H60 Cl2 Fe2 N4 O5'
_chemical_formula_weight         919.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-15 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5005(9)
_cell_length_b                   11.7785(6)
_cell_length_c                   21.6508(11)
_cell_measurement_reflns_used    2715
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.23
_cell_volume                     4422.7(4)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12835
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0524
_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/[σ²(Fo²)+(0.0496P)²+8.6082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                3405
_reflns_number_total             4802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03711e2.cif
_cod_data_source_block           gl1609
_cod_depositor_comments
'Adding full bibliography for 7037891--7037896.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7037894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Fe1 Fe 0.39921(2) 0.28615(4) 0.24889(2) 0.02199(13) Uani 1 1 d .
O1 O 0.36853(13) 0.18237(19) 0.30656(11) 0.0340(6) Uani 1 1 d .
O2 O 0.37323(13) 0.2592(2) 0.16250(11) 0.0405(6) Uani 1 1 d .
O3 O 0.5000 0.2608(3) 0.2500 0.0262(7) Uani 1 2 d S
N1 N 0.42667(15) 0.4491(2) 0.30069(12) 0.0273(6) Uani 1 1 d .
N2 N 0.28010(15) 0.3695(2) 0.24403(12) 0.0247(6) Uani 1 1 d .
C1 C 0.49791(18) 0.5048(3) 0.28492(15) 0.0303(7) Uani 1 1 d .
H1A H 0.5435 0.4646 0.3066 0.036 Uiso 1 1 calc R
H1B H 0.4996 0.5841 0.3002 0.036 Uiso 1 1 calc R
C2 C 0.36056(18) 0.5285(3) 0.28837(16) 0.0302(7) Uani 1 1 d .
H2A H 0.3615 0.5656 0.2475 0.036 Uiso 1 1 calc R
H2B H 0.3652 0.5884 0.3208 0.036 Uiso 1 1 calc R
C3 C 0.28457(19) 0.4660(3) 0.28842(16) 0.0316(8) Uani 1 1 d .
H3A H 0.2805 0.4375 0.3309 0.038 Uiso 1 1 calc R
H3B H 0.2411 0.5188 0.2763 0.038 Uiso 1 1 calc R
C4 C 0.4404(2) 0.4179(3) 0.36794(16) 0.0357(8) Uani 1 1 d .
H4A H 0.4555 0.4857 0.3929 0.054 Uiso 1 1 calc R
H4B H 0.4817 0.3613 0.3747 0.054 Uiso 1 1 calc R
H4C H 0.3930 0.3862 0.3805 0.054 Uiso 1 1 calc R
C5 C 0.22304(18) 0.2828(3) 0.25930(15) 0.0299(7) Uani 1 1 d .
H5A H 0.2212 0.2204 0.2285 0.036 Uiso 1 1 calc R
H5B H 0.1713 0.3182 0.2550 0.036 Uiso 1 1 calc R
C6 C 0.24050(18) 0.2334(3) 0.32371(16) 0.0296(7) Uani 1 1 d .
C7 C 0.31371(19) 0.1869(3) 0.34404(16) 0.0291(7) Uani 1 1 d .
C8 C 0.32911(19) 0.1419(3) 0.40452(15) 0.0310(8) Uani 1 1 d .
C9 C 0.2693(2) 0.1352(3) 0.44038(16) 0.0360(8) Uani 1 1 d .
H9A H 0.2793 0.1025 0.4808 0.043 Uiso 1 1 calc R
C10 C 0.1951(2) 0.1742(3) 0.41980(17) 0.0385(9) Uani 1 1 d .
C11 C 0.1826(2) 0.2244(3) 0.36197(17) 0.0353(8) Uani 1 1 d .
H11A H 0.1329 0.2540 0.3476 0.042 Uiso 1 1 calc R
C12 C 0.4096(2) 0.1018(3) 0.42774(18) 0.0401(9) Uani 1 1 d .
H12A H 0.4457 0.1655 0.4279 0.060 Uiso 1 1 calc R
H12B H 0.4243 0.0417 0.4003 0.060 Uiso 1 1 calc R
H12C H 0.4112 0.0719 0.4702 0.060 Uiso 1 1 calc R
C16 C 0.1299(2) 0.1588(4) 0.4590(2) 0.0542(11) Uani 1 1 d .
H16A H 0.0906 0.2172 0.4479 0.081 Uiso 1 1 calc R
H16B H 0.1503 0.1657 0.5032 0.081 Uiso 1 1 calc R
H16C H 0.1069 0.0835 0.4511 0.081 Uiso 1 1 calc R
C25 C 0.2544(2) 0.4113(3) 0.17909(16) 0.0331(8) Uani 1 1 d .
H25A H 0.2935 0.4646 0.1668 0.040 Uiso 1 1 calc R
H25B H 0.2053 0.4533 0.1784 0.040 Uiso 1 1 calc R
C26 C 0.24313(19) 0.3154(3) 0.13260(16) 0.0303(8) Uani 1 1 d .
C27 C 0.30421(19) 0.2413(3) 0.12800(15) 0.0326(8) Uani 1 1 d .
C28 C 0.2939(2) 0.1477(3) 0.08754(16) 0.0366(8) Uani 1 1 d .
C29 C 0.2234(2) 0.1346(3) 0.05077(17) 0.0385(9) Uani 1 1 d .
H29A H 0.2166 0.0722 0.0228 0.046 Uiso 1 1 calc R
C30 C 0.16184(19) 0.2090(3) 0.05305(16) 0.0358(8) Uani 1 1 d .
C31 C 0.17268(19) 0.2987(3) 0.09467(16) 0.0341(8) Uani 1 1 d .
H31A H 0.1314 0.3500 0.0976 0.041 Uiso 1 1 calc R
C32 C 0.3589(2) 0.0653(4) 0.0848(2) 0.0567(12) Uani 1 1 d .
H32A H 0.3666 0.0532 0.0413 0.085 Uiso 1 1 calc R
H32B H 0.3463 -0.0071 0.1033 0.085 Uiso 1 1 calc R
H32C H 0.4063 0.0962 0.1081 0.085 Uiso 1 1 calc R
C36 C 0.0867(2) 0.1916(4) 0.01062(19) 0.0496(11) Uani 1 1 d .
H36A H 0.0664 0.1158 0.0176 0.074 Uiso 1 1 calc R
H36B H 0.0957 0.1987 -0.0329 0.074 Uiso 1 1 calc R
H36C H 0.0493 0.2491 0.0197 0.074 Uiso 1 1 calc R
C100 C 0.5000 -0.0222(7) 0.2500 0.124(4) Uani 1 2 d S
H10A H 0.4555 0.0254 0.2402 0.149 Uiso 1 1 d R
Cl1 Cl 0.51202(8) -0.10933(15) 0.18523(8) 0.0907(5) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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'
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
O3 Fe1 O1 104.62(10) . .
O3 Fe1 O2 95.25(8) . .
O1 Fe1 O2 119.76(11) . .
O3 Fe1 N1 89.49(11) . .
O1 Fe1 N1 106.61(10) . .
O2 Fe1 N1 130.18(11) . .
O3 Fe1 N2 164.15(11) . .
O1 Fe1 N2 88.28(9) . .
O2 Fe1 N2 85.98(10) . .
N1 Fe1 N2 77.83(9) . .
O3 Fe1 Fe1 9.61(10) . 2_655
O1 Fe1 Fe1 111.49(7) . 2_655
O2 Fe1 Fe1 96.96(7) . 2_655
N1 Fe1 Fe1 81.14(7) . 2_655
N2 Fe1 Fe1 154.58(6) . 2_655
C7 O1 Fe1 132.0(2) . .
C27 O2 Fe1 130.7(2) . .
Fe1 O3 Fe1 160.78(19) 2_655 .
C2 N1 C1 109.7(3) . .
C2 N1 C4 110.5(3) . .
C1 N1 C4 107.6(2) . .
C2 N1 Fe1 109.88(18) . .
C1 N1 Fe1 113.10(19) . .
C4 N1 Fe1 105.87(19) . .
C3 N2 C5 111.0(3) . .
C3 N2 C25 109.8(2) . .
C5 N2 C25 107.8(2) . .
C3 N2 Fe1 109.23(18) . .
C5 N2 Fe1 109.10(19) . .
C25 N2 Fe1 109.85(19) . .
N1 C1 C1 112.4(3) . 2_655
N1 C1 H1A 109.1 . .
C1 C1 H1A 109.1 2_655 .
N1 C1 H1B 109.1 . .
C1 C1 H1B 109.1 2_655 .
H1A C1 H1B 107.9 . .
N1 C2 C3 110.8(3) . .
N1 C2 H2A 109.5 . .
C3 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
N2 C3 C2 109.9(3) . .
N2 C3 H3A 109.7 . .
C2 C3 H3A 109.7 . .
N2 C3 H3B 109.7 . .
C2 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 C6 114.2(3) . .
N2 C5 H5A 108.7 . .
C6 C5 H5A 108.7 . .
N2 C5 H5B 108.7 . .
C6 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C11 C6 C7 119.2(3) . .
C11 C6 C5 120.4(3) . .
C7 C6 C5 120.2(3) . .
O1 C7 C8 119.1(3) . .
O1 C7 C6 121.5(3) . .
C8 C7 C6 119.4(3) . .
C9 C8 C7 118.6(3) . .
C9 C8 C12 122.5(3) . .
C7 C8 C12 118.9(3) . .
C8 C9 C10 122.9(3) . .
C8 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
C11 C10 C9 117.4(3) . .
C11 C10 C16 121.3(4) . .
C9 C10 C16 121.2(4) . .
C10 C11 C6 122.2(3) . .
C10 C11 H11A 118.9 . .
C6 C11 H11A 118.9 . .
C8 C12 H12A 109.5 . .
C8 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C8 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 C25 C26 112.1(3) . .
N2 C25 H25A 109.2 . .
C26 C25 H25A 109.2 . .
N2 C25 H25B 109.2 . .
C26 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C27 C26 C31 119.6(3) . .
C27 C26 C25 118.9(3) . .
C31 C26 C25 121.5(3) . .
O2 C27 C26 120.1(3) . .
O2 C27 C28 119.9(3) . .
C26 C27 C28 120.0(3) . .
C29 C28 C27 118.5(3) . .
C29 C28 C32 121.8(3) . .
C27 C28 C32 119.7(3) . .
C28 C29 C30 122.9(3) . .
C28 C29 H29A 118.6 . .
C30 C29 H29A 118.6 . .
C31 C30 C29 117.6(3) . .
C31 C30 C36 122.0(3) . .
C29 C30 C36 120.4(3) . .
C30 C31 C26 121.5(3) . .
C30 C31 H31A 119.3 . .
C26 C31 H31A 119.3 . .
C28 C32 H32A 109.5 . .
C28 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C28 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C36 H36A 109.5 . .
C30 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C30 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Cl1 C100 Cl1 109.2(4) . 2_655
Cl1 C100 H10A 110.0 . .
Cl1 C100 H10A 109.5 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 1.7858(7) .
Fe1 O1 1.877(2) .
Fe1 O2 1.892(2) .
Fe1 N1 2.242(3) .
Fe1 N2 2.294(3) .
Fe1 Fe1 3.5215(9) 2_655
O1 C7 1.338(4) .
O2 C27 1.349(4) .
O3 Fe1 1.7858(7) 2_655
N1 C2 1.484(4) .
N1 C1 1.488(4) .
N1 C4 1.490(4) .
N2 C3 1.484(4) .
N2 C5 1.496(4) .
N2 C25 1.501(4) .
C1 C1 1.524(7) 2_655
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.520(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.504(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C11 1.396(5) .
C6 C7 1.409(4) .
C7 C8 1.405(5) .
C8 C9 1.387(5) .
C8 C12 1.507(5) .
C9 C10 1.393(5) .
C9 H9A 0.9500 .
C10 C11 1.375(5) .
C10 C16 1.520(5) .
C11 H11A 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C25 C26 1.508(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.394(5) .
C26 C31 1.401(4) .
C27 C28 1.405(5) .
C28 C29 1.385(5) .
C28 C32 1.503(5) .
C29 C30 1.394(5) .
C29 H29A 0.9500 .
C30 C31 1.385(5) .
C30 C36 1.514(5) .
C31 H31A 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C100 Cl1 1.773(5) .
C100 Cl1 1.773(5) 2_655
C100 H10A 0.9602 .
