#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:07:48 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177841 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/78/7037895.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_7037895
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 Cl2 Fe2 N4 O4 , 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H62 Cl6 Fe2 N4 O4'
_chemical_formula_weight         1059.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2014-10-14 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5710(5)
_cell_length_b                   9.9468(6)
_cell_length_c                   28.6201(16)
_cell_measurement_reflns_used    5808
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.39
_cell_volume                     2429.4(2)
_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 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13502
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0498
_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)+(0.0779P)²+1.8582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3973
_reflns_number_total             5154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03711e2.cif
_cod_data_source_block           gl1679
_cod_depositor_comments
'Adding full bibliography for 7037891--7037896.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7037895
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.49695(5) 0.93647(4) 0.609161(14) 0.02434(14) Uani 1 1 d .
O1 O 0.4686(2) 0.7517(2) 0.60251(8) 0.0304(5) Uani 1 1 d .
O2 O 0.5227(2) 1.0122(2) 0.66776(7) 0.0305(5) Uani 1 1 d .
N2 N 0.2397(3) 0.9578(2) 0.61094(8) 0.0252(5) Uani 1 1 d .
N1 N 0.4409(3) 1.0919(2) 0.55436(8) 0.0268(5) Uani 1 1 d .
Cl1 Cl 0.75645(11) 0.94275(9) 0.59230(3) 0.0442(2) Uani 1 1 d .
C1 C 0.5144(4) 1.0710(3) 0.50960(10) 0.0282(7) Uani 1 1 d .
H1A H 0.6286 1.0870 0.5151 0.034 Uiso 1 1 calc R
H1B H 0.4707 1.1370 0.4860 0.034 Uiso 1 1 calc R
C2 C 0.2683(4) 1.1095(3) 0.54447(11) 0.0307(7) Uani 1 1 d .
H2A H 0.2273 1.0441 0.5203 0.037 Uiso 1 1 calc R
H2B H 0.2453 1.2012 0.5322 0.037 Uiso 1 1 calc R
C3 C 0.1880(4) 1.0879(3) 0.58929(11) 0.0294(7) Uani 1 1 d .
H3A H 0.2154 1.1622 0.6116 0.035 Uiso 1 1 calc R
H3B H 0.0729 1.0875 0.5819 0.035 Uiso 1 1 calc R
C4 C 0.5090(4) 1.2176(3) 0.57675(11) 0.0339(7) Uani 1 1 d .
H4A H 0.4888 1.2934 0.5552 0.051 Uiso 1 1 calc R
H4B H 0.6223 1.2064 0.5839 0.051 Uiso 1 1 calc R
H4C H 0.4604 1.2352 0.6058 0.051 Uiso 1 1 calc R
C5 C 0.1623(4) 0.8450(3) 0.58297(10) 0.0281(6) Uani 1 1 d .
H5A H 0.1989 0.8452 0.5512 0.034 Uiso 1 1 calc R
H5B H 0.0476 0.8598 0.5796 0.034 Uiso 1 1 calc R
C6 C 0.1966(4) 0.7103(3) 0.60533(10) 0.0268(6) Uani 1 1 d .
C7 C 0.3529(4) 0.6712(3) 0.61536(10) 0.0262(6) Uani 1 1 d .
C8 C 0.3888(4) 0.5485(3) 0.63824(10) 0.0270(6) Uani 1 1 d .
C9 C 0.2652(4) 0.4680(3) 0.64960(11) 0.0301(7) Uani 1 1 d .
H9A H 0.2884 0.3849 0.6650 0.036 Uiso 1 1 calc R
C10 C 0.1082(4) 0.5042(3) 0.63931(11) 0.0320(7) Uani 1 1 d .
C11 C 0.0775(4) 0.6272(3) 0.61749(11) 0.0292(6) Uani 1 1 d .
H11A H -0.0283 0.6551 0.6107 0.035 Uiso 1 1 calc R
C12 C 0.5565(4) 0.5091(3) 0.65121(12) 0.0336(7) Uani 1 1 d .
H12A H 0.5605 0.4347 0.6737 0.050 Uiso 1 1 calc R
H12B H 0.6143 0.5862 0.6654 0.050 Uiso 1 1 calc R
H12C H 0.6041 0.4809 0.6230 0.050 Uiso 1 1 calc R
C16 C -0.0228(4) 0.4147(4) 0.65322(14) 0.0446(9) Uani 1 1 d .
H16A H -0.1092 0.4152 0.6283 0.067 Uiso 1 1 calc R
H16B H -0.0602 0.4482 0.6824 0.067 Uiso 1 1 calc R
H16C H 0.0164 0.3227 0.6580 0.067 Uiso 1 1 calc R
C25 C 0.1943(4) 0.9513(3) 0.66013(10) 0.0282(6) Uani 1 1 d .
H25A H 0.2245 0.8622 0.6735 0.034 Uiso 1 1 calc R
H25B H 0.0789 0.9590 0.6593 0.034 Uiso 1 1 calc R
C26 C 0.2680(4) 1.0587(3) 0.69187(10) 0.0269(6) Uani 1 1 d .
C27 C 0.4301(4) 1.0823(3) 0.69509(10) 0.0263(6) Uani 1 1 d .
C28 C 0.4985(4) 1.1769(3) 0.72649(11) 0.0308(7) Uani 1 1 d .
C29 C 0.4021(4) 1.2486(3) 0.75434(11) 0.0330(7) Uani 1 1 d .
H29A H 0.4479 1.3140 0.7756 0.040 Uiso 1 1 calc R
C30 C 0.2411(4) 1.2273(3) 0.75197(11) 0.0339(7) Uani 1 1 d .
C31 C 0.1759(4) 1.1321(3) 0.72054(11) 0.0301(7) Uani 1 1 d .
H31A H 0.0661 1.1165 0.7185 0.036 Uiso 1 1 calc R
C32 C 0.6729(4) 1.1989(4) 0.73060(13) 0.0417(8) Uani 1 1 d .
H32A H 0.7107 1.1951 0.6993 0.063 Uiso 1 1 calc R
H32B H 0.7245 1.1287 0.7505 0.063 Uiso 1 1 calc R
H32C H 0.6971 1.2872 0.7446 0.063 Uiso 1 1 calc R
C36 C 0.1394(5) 1.3059(4) 0.78301(13) 0.0473(9) Uani 1 1 d .
H36A H 0.0456 1.2534 0.7879 0.071 Uiso 1 1 calc R
H36B H 0.1084 1.3913 0.7678 0.071 Uiso 1 1 calc R
H36C H 0.1986 1.3238 0.8133 0.071 Uiso 1 1 calc R
C101 C 0.7558(5) 0.4548(4) 0.49361(13) 0.0467(9) Uani 1 1 d .
H10A H 0.8089 0.5018 0.4690 0.056 Uiso 1 1 calc R
H10B H 0.6654 0.4049 0.4780 0.056 Uiso 1 1 calc R
Cl11 Cl 0.88757(13) 0.34013(11) 0.52352(4) 0.0568(3) Uani 1 1 d .
Cl12 Cl 0.68804(13) 0.57404(10) 0.53262(3) 0.0499(3) 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'
Fe Fe 0.3463 0.8444 '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'
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
O2 Fe1 O1 120.18(10) . .
O2 Fe1 N2 88.58(9) . .
O1 Fe1 N2 88.63(9) . .
O2 Fe1 N1 111.08(9) . .
O1 Fe1 N1 126.65(10) . .
N2 Fe1 N1 78.46(9) . .
O2 Fe1 Cl1 98.22(7) . .
O1 Fe1 Cl1 97.11(7) . .
N2 Fe1 Cl1 167.27(7) . .
N1 Fe1 Cl1 89.03(7) . .
O2 Fe1 Fe1 143.46(7) . 3_676
O1 Fe1 Fe1 96.22(7) . 3_676
N2 Fe1 Fe1 95.87(6) . 3_676
N1 Fe1 Fe1 36.11(6) . 3_676
Cl1 Fe1 Fe1 72.28(2) . 3_676
C7 O1 Fe1 130.45(17) . .
C27 O2 Fe1 135.3(2) . .
C3 N2 C25 109.7(2) . .
C3 N2 C5 109.3(2) . .
C25 N2 C5 109.2(2) . .
C3 N2 Fe1 109.38(18) . .
C25 N2 Fe1 111.31(19) . .
C5 N2 Fe1 107.94(17) . .
C2 N1 C1 110.1(2) . .
C2 N1 C4 108.9(2) . .
C1 N1 C4 107.7(2) . .
C2 N1 Fe1 111.20(18) . .
C1 N1 Fe1 115.32(17) . .
C4 N1 Fe1 103.21(18) . .
N1 C1 C1 111.8(3) . 3_676
N1 C1 H1A 109.3 . .
C1 C1 H1A 109.3 3_676 .
N1 C1 H1B 109.3 . .
C1 C1 H1B 109.3 3_676 .
H1A C1 H1B 107.9 . .
N1 C2 C3 109.9(2) . .
N1 C2 H2A 109.7 . .
C3 C2 H2A 109.7 . .
N1 C2 H2B 109.7 . .
C3 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N2 C3 C2 109.5(2) . .
N2 C3 H3A 109.8 . .
C2 C3 H3A 109.8 . .
N2 C3 H3B 109.8 . .
C2 C3 H3B 109.8 . .
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 112.4(2) . .
N2 C5 H5A 109.1 . .
C6 C5 H5A 109.1 . .
N2 C5 H5B 109.1 . .
C6 C5 H5B 109.1 . .
H5A C5 H5B 107.9 . .
C11 C6 C7 119.8(3) . .
C11 C6 C5 121.4(3) . .
C7 C6 C5 118.8(3) . .
O1 C7 C6 119.5(3) . .
O1 C7 C8 120.4(3) . .
C6 C7 C8 120.1(3) . .
C9 C8 C7 118.1(3) . .
C9 C8 C12 121.6(3) . .
C7 C8 C12 120.3(3) . .
C8 C9 C10 122.8(3) . .
C8 C9 H9A 118.6 . .
C10 C9 H9A 118.6 . .
C11 C10 C9 117.4(3) . .
C11 C10 C16 121.5(3) . .
C9 C10 C16 121.1(3) . .
C6 C11 C10 121.8(3) . .
C6 C11 H11A 119.1 . .
C10 C11 H11A 119.1 . .
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 114.0(2) . .
N2 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
N2 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C31 C26 C27 118.9(3) . .
C31 C26 C25 119.9(3) . .
C27 C26 C25 121.1(3) . .
O2 C27 C28 119.1(3) . .
O2 C27 C26 120.3(3) . .
C28 C27 C26 120.7(3) . .
C27 C28 C29 118.6(3) . .
C27 C28 C32 120.3(3) . .
C29 C28 C32 121.2(3) . .
C30 C29 C28 122.1(3) . .
C30 C29 H29A 118.9 . .
C28 C29 H29A 118.9 . .
C31 C30 C29 118.2(3) . .
C31 C30 C36 120.8(3) . .
C29 C30 C36 120.9(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 . .
Cl12 C101 Cl11 111.1(2) . .
Cl12 C101 H10A 109.4 . .
Cl11 C101 H10A 109.4 . .
Cl12 C101 H10B 109.4 . .
Cl11 C101 H10B 109.4 . .
H10A C101 H10B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.833(2) .
Fe1 O1 1.862(2) .
Fe1 N2 2.220(3) .
Fe1 N1 2.223(2) .
Fe1 Cl1 2.3202(10) .
Fe1 Fe1 6.3799(8) 3_676
O1 C7 1.352(3) .
O2 C27 1.358(3) .
N2 C3 1.485(4) .
N2 C25 1.497(4) .
N2 C5 1.497(4) .
N1 C2 1.490(4) .
N1 C1 1.494(3) .
N1 C4 1.498(4) .
C1 C1 1.527(6) 3_676
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.526(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 1.502(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C11 1.383(4) .
C6 C7 1.399(4) .
C7 C8 1.405(4) .
C8 C9 1.390(4) .
C8 C12 1.503(4) .
C9 C10 1.397(5) .
C9 H9A 0.9500 .
C10 C11 1.388(4) .
C10 C16 1.515(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 1.503(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C31 1.396(4) .
C26 C27 1.404(5) .
C27 C28 1.392(4) .
C28 C29 1.396(4) .
C28 C32 1.504(5) .
C29 C30 1.391(5) .
C29 H29A 0.9500 .
C30 C31 1.388(5) .
C30 C36 1.518(4) .
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 .
C101 Cl12 1.764(4) .
C101 Cl11 1.769(4) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
