#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:07:48 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177841 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/78/7037896.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_7037896
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         'C16 H30 Fe2 N4 O11 , 7(H2 O)'
_chemical_formula_sum            'C16 H44 Fe2 N4 O18'
_chemical_formula_weight         692.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_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                 106.5190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.6588(12)
_cell_length_b                   7.7101(5)
_cell_length_c                   10.0166(6)
_cell_measurement_reflns_used    2597
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.56
_cell_volume                     1455.57(16)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4085
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2624
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0450
_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)+(0.0458P)²+4.2405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                2597
_reflns_number_total             2624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03711e2.cif
_cod_data_source_block           gl1721
_cod_depositor_comments
'Adding full bibliography for 7037891--7037896.cif.'
_cod_original_cell_volume        1455.56(16)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7037896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.90953(3) 0.74942(7) 0.40567(5) 0.01034(16) Uani 1 1 d .
O1 O 0.91095(16) 0.8648(4) 0.2240(3) 0.0171(7) Uani 1 1 d .
O2 O 0.85988(16) 0.6385(4) 0.5365(3) 0.0168(7) Uani 1 1 d .
O3 O 1.0000 0.7804(5) 0.5000 0.0106(10) Uani 1 2 d S
O81 O 0.87565(17) 0.9850(4) 0.4668(3) 0.0178(7) Uani 1 1 d .
N1 N 0.9284(2) 0.4839(5) 0.3471(4) 0.0139(8) Uani 1 1 d .
N2 N 0.80197(19) 0.6993(5) 0.2632(4) 0.0160(9) Uani 1 1 d .
O6 O 0.84548(19) 1.0339(5) 0.0526(4) 0.0240(8) Uani 1 1 d .
O26 O 0.75749(19) 0.5872(5) 0.5805(4) 0.0298(9) Uani 1 1 d .
C1 C 0.9606(2) 0.3611(6) 0.4644(5) 0.0161(9) Uani 1 1 d .
H1A H 0.9478 0.2422 0.4286 0.019 Uiso 1 1 calc R
H1B H 0.9365 0.3816 0.5374 0.019 Uiso 1 1 calc R
C2 C 0.8574(3) 0.4097(6) 0.2760(5) 0.0200(10) Uani 1 1 d .
H2A H 0.8345 0.3694 0.3467 0.024 Uiso 1 1 calc R
H2B H 0.8631 0.3082 0.2196 0.024 Uiso 1 1 calc R
C3 C 0.8104(3) 0.5428(7) 0.1827(5) 0.0210(11) Uani 1 1 d .
H3A H 0.8314 0.5766 0.1078 0.025 Uiso 1 1 calc R
H3B H 0.7632 0.4912 0.1388 0.025 Uiso 1 1 calc R
C4 C 0.9724(3) 0.4878(7) 0.2479(5) 0.0197(10) Uani 1 1 d .
H4A H 0.9808 0.3690 0.2217 0.030 Uiso 1 1 calc R
H4B H 1.0180 0.5439 0.2925 0.030 Uiso 1 1 calc R
H4C H 0.9474 0.5531 0.1645 0.030 Uiso 1 1 calc R
C5 C 0.7845(2) 0.8499(6) 0.1700(4) 0.0153(10) Uani 1 1 d .
H5A H 0.7617 0.9405 0.2127 0.018 Uiso 1 1 calc R
H5B H 0.7506 0.8150 0.0806 0.018 Uiso 1 1 calc R
C6 C 0.8514(3) 0.9221(7) 0.1437(5) 0.0183(10) Uani 1 1 d .
C25 C 0.7531(2) 0.6685(7) 0.3498(5) 0.0205(10) Uani 1 1 d .
H25A H 0.7211 0.5707 0.3100 0.025 Uiso 1 1 calc R
H25B H 0.7234 0.7729 0.3470 0.025 Uiso 1 1 calc R
C26 C 0.7925(2) 0.6277(6) 0.5001(5) 0.0164(9) Uani 1 1 d .
O101 O 1.0000 0.7815(9) 1.0000 0.057(2) Uani 1 2 d S
O102 O 0.92742(19) 1.2289(6) 0.9296(3) 0.0277(9) Uani 1 1 d .
O103 O 0.9586(2) 1.0525(6) 0.7140(4) 0.0369(10) Uani 1 1 d .
O104 O 0.8796(2) 0.5729(6) 0.8723(4) 0.0407(11) 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'
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 O2 107.77(10) . .
O3 Fe1 O1 98.68(11) . .
O2 Fe1 O1 153.24(13) . .
O3 Fe1 O81 94.70(15) . .
O2 Fe1 O81 85.72(14) . .
O1 Fe1 O81 88.19(13) . .
O3 Fe1 N1 92.72(15) . .
O2 Fe1 N1 85.89(14) . .
O1 Fe1 N1 97.05(14) . .
O81 Fe1 N1 170.17(13) . .
O3 Fe1 N2 172.03(11) . .
O2 Fe1 N2 78.29(13) . .
O1 Fe1 N2 75.77(13) . .
O81 Fe1 N2 90.86(13) . .
N1 Fe1 N2 82.43(14) . .
O3 Fe1 Fe1 145.42(3) . 2_556
O2 Fe1 Fe1 46.08(9) . 2_556
O1 Fe1 Fe1 108.10(9) . 2_556
O81 Fe1 Fe1 65.40(9) . 2_556
N1 Fe1 Fe1 104.96(10) . 2_556
N2 Fe1 Fe1 42.51(9) . 2_556
C6 O1 Fe1 117.7(3) . .
C26 O2 Fe1 119.6(3) . .
Fe1 O3 Fe1 164.6(3) . 2_756
C2 N1 C4 109.3(4) . .
C2 N1 C1 105.1(4) . .
C4 N1 C1 109.8(4) . .
C2 N1 Fe1 106.2(3) . .
C4 N1 Fe1 109.5(3) . .
C1 N1 Fe1 116.5(3) . .
C5 N2 C25 115.1(4) . .
C5 N2 C3 109.8(4) . .
C25 N2 C3 112.2(4) . .
C5 N2 Fe1 106.2(3) . .
C25 N2 Fe1 108.0(3) . .
C3 N2 Fe1 104.9(3) . .
N1 C1 C1 121.1(4) . 2_756
N1 C1 H1A 107.0 . .
C1 C1 H1A 107.0 2_756 .
N1 C1 H1B 107.0 . .
C1 C1 H1B 107.0 2_756 .
H1A C1 H1B 106.8 . .
N1 C2 C3 111.1(4) . .
N1 C2 H2A 109.4 . .
C3 C2 H2A 109.4 . .
N1 C2 H2B 109.4 . .
C3 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N2 C3 C2 111.0(4) . .
N2 C3 H3A 109.4 . .
C2 C3 H3A 109.4 . .
N2 C3 H3B 109.4 . .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
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 110.0(4) . .
N2 C5 H5A 109.7 . .
C6 C5 H5A 109.7 . .
N2 C5 H5B 109.7 . .
C6 C5 H5B 109.7 . .
H5A C5 H5B 108.2 . .
O6 C6 O1 125.2(4) . .
O6 C6 C5 118.6(4) . .
O1 C6 C5 116.2(4) . .
N2 C25 C26 112.3(4) . .
N2 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
N2 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.9 . .
O26 C26 O2 123.7(4) . .
O26 C26 C25 118.4(4) . .
O2 C26 C25 117.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 1.7769(8) .
Fe1 O2 2.032(3) .
Fe1 O1 2.033(3) .
Fe1 O81 2.085(3) .
Fe1 N1 2.190(4) .
Fe1 N2 2.223(4) .
Fe1 Fe1 36.343(2) 2_556
O1 C6 1.295(6) .
O2 C26 1.273(6) .
O3 Fe1 1.7770(8) 2_756
N1 C2 1.490(6) .
N1 C4 1.492(5) .
N1 C1 1.501(6) .
N2 C5 1.468(6) .
N2 C25 1.485(6) .
N2 C3 1.486(6) .
O6 C6 1.236(6) .
O26 C26 1.239(6) .
C1 C1 1.510(9) 2_756
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.513(7) .
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 1.520(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C25 C26 1.517(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
