#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015223.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_7015223
loop_
_publ_author_name
'Pawlak, Piotr L.'
'Panda, Manashi'
'Loloee, Reza'
'Kucera, Benjamin E.'
'Costes, Jean-Pierre'
'Tuchagues, Jean-Pierre'
'Chavez, Ferman A.'
_publ_section_title
;
 New binuclear Mn(II) and Fe(II) complexes supported by
 1,4,8-triazacycloundecane.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2926
_journal_page_last               2931
_journal_paper_doi               10.1039/c0dt01379j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C16 H38 Cl4 Fe2 N6, C H4 O'
_chemical_formula_sum            'C17 H42 Cl4 Fe2 N6 O'
_chemical_formula_weight         600.07
_chemical_name_common            05357
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.832(2)
_cell_angle_beta                 107.827(2)
_cell_angle_gamma                92.642(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7321(12)
_cell_length_b                   7.8896(12)
_cell_length_c                   11.4945(17)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.74
_cell_volume                     627.85(17)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7159
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.7399
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0230
_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)+(0.0337P)²+0.2210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0626
_reflns_number_gt                2469
_reflns_number_total             2725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01379j.txt
_cod_data_source_block           05357
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.10395(3) 0.12836(3) 0.42406(2) 0.01761(8) Uani 1 1 d . . .
Cl1 Cl 0.18204(5) -0.12954(5) 0.51421(4) 0.02036(9) Uani 1 1 d . . .
N1 N 0.34064(18) 0.11325(18) 0.35596(13) 0.0201(3) Uani 1 1 d . . .
H1N H 0.429(3) 0.145(3) 0.421(2) 0.032(5) Uiso 1 1 d . . .
C1 C 0.3657(2) -0.0668(2) 0.27796(16) 0.0256(3) Uani 1 1 d . . .
H1A H 0.3953 -0.1422 0.3341 0.031 Uiso 1 1 calc R . .
H1B H 0.4720 -0.0517 0.2492 0.031 Uiso 1 1 calc R . .
C2 C 0.1986(2) -0.1651(2) 0.15943(17) 0.0286(4) Uani 1 1 d . . .
H2A H 0.2352 -0.2706 0.1046 0.034 Uiso 1 1 calc R . .
H2B H 0.1623 -0.0837 0.1085 0.034 Uiso 1 1 calc R . .
C3 C 0.0312(2) -0.2302(2) 0.18602(16) 0.0246(3) Uani 1 1 d . . .
H3A H -0.0561 -0.3169 0.1044 0.029 Uiso 1 1 calc R . .
H3B H 0.0702 -0.2948 0.2490 0.029 Uiso 1 1 calc R . .
N2 N -0.06487(19) -0.08178(18) 0.23818(13) 0.0204(3) Uani 1 1 d . . .
H2N H -0.134(3) -0.122(3) 0.272(2) 0.032(5) Uiso 1 1 d . . .
C4 C -0.1896(3) -0.0306(2) 0.13151(17) 0.0304(4) Uani 1 1 d . . .
H4A H -0.3086 -0.1120 0.0953 0.036 Uiso 1 1 calc R . .
H4B H -0.1357 -0.0501 0.0615 0.036 Uiso 1 1 calc R . .
C5 C -0.2258(2) 0.1622(2) 0.17088(17) 0.0260(3) Uani 1 1 d . . .
H5A H -0.2640 0.1872 0.2484 0.031 Uiso 1 1 calc R . .
H5B H -0.3290 0.1761 0.0998 0.031 Uiso 1 1 calc R . .
C6 C -0.0609(2) 0.2997(2) 0.20105(17) 0.0290(4) Uani 1 1 d . . .
H6A H 0.0038 0.2527 0.1384 0.035 Uiso 1 1 calc R . .
H6B H -0.1040 0.4117 0.1897 0.035 Uiso 1 1 calc R . .
N3 N 0.06947(19) 0.34265(19) 0.33417(13) 0.0227(3) Uani 1 1 d . . .
H3N H 0.028(3) 0.429(3) 0.382(2) 0.036(6) Uiso 1 1 d . . .
C7 C 0.2596(2) 0.4095(2) 0.34526(17) 0.0253(3) Uani 1 1 d . . .
H7A H 0.3315 0.4778 0.4372 0.030 Uiso 1 1 calc R . .
H7B H 0.2544 0.4916 0.2946 0.030 Uiso 1 1 calc R . .
C8 C 0.3533(2) 0.2514(2) 0.29453(17) 0.0259(3) Uani 1 1 d . . .
H8A H 0.2944 0.1966 0.1993 0.031 Uiso 1 1 calc R . .
H8B H 0.4842 0.2952 0.3131 0.031 Uiso 1 1 calc R . .
Cl2 Cl 0.27366(5) 0.35593(5) 0.63527(4) 0.02641(10) Uani 1 1 d . . .
O1 O 0.5861(4) 0.5533(5) 0.9097(3) 0.0514(8) Uani 0.50 1 d PD A -1
H1C H 0.5145 0.5075 0.8327 0.077 Uiso 0.50 1 calc PR A -1
C9 C 0.508(4) 0.506(4) 0.993(3) 0.0438(13) Uani 0.50 1 d PD A -1
H9A H 0.5551 0.4000 1.0102 0.066 Uiso 0.50 1 calc PR A -1
H9B H 0.3737 0.4787 0.9519 0.066 Uiso 0.50 1 calc PR A -1
H9C H 0.5395 0.6069 1.0748 0.066 Uiso 0.50 1 calc PR A -1
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'
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'
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
N1 Fe1 N3 79.87(5) . . ?
N1 Fe1 N2 89.73(5) . . ?
N3 Fe1 N2 91.99(5) . . ?
N1 Fe1 Cl2 94.09(4) . . ?
N3 Fe1 Cl2 89.77(4) . . ?
N2 Fe1 Cl2 176.02(4) . . ?
N1 Fe1 Cl1 175.72(4) . 2_556 ?
N3 Fe1 Cl1 99.88(4) . 2_556 ?
N2 Fe1 Cl1 86.01(4) . 2_556 ?
Cl2 Fe1 Cl1 90.174(17) . 2_556 ?
N1 Fe1 Cl1 91.77(4) . . ?
N3 Fe1 Cl1 171.59(4) . . ?
N2 Fe1 Cl1 87.00(4) . . ?
Cl2 Fe1 Cl1 91.771(18) . . ?
Cl1 Fe1 Cl1 88.383(14) 2_556 . ?
Fe1 Cl1 Fe1 91.617(14) 2_556 . ?
C8 N1 C1 112.34(13) . . ?
C8 N1 Fe1 110.98(10) . . ?
C1 N1 Fe1 117.81(10) . . ?
C8 N1 H1N 104.2(15) . . ?
C1 N1 H1N 105.4(15) . . ?
Fe1 N1 H1N 104.8(15) . . ?
N1 C1 C2 113.90(13) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 116.12(14) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
N2 C3 C2 113.13(13) . . ?
N2 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 N2 C4 110.79(13) . . ?
C3 N2 Fe1 115.39(10) . . ?
C4 N2 Fe1 120.55(10) . . ?
C3 N2 H2N 107.7(14) . . ?
C4 N2 H2N 105.8(14) . . ?
Fe1 N2 H2N 93.9(14) . . ?
N2 C4 C5 114.84(14) . . ?
N2 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
N2 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 C6 113.56(14) . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N3 C6 C5 112.74(14) . . ?
N3 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N3 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 N3 C7 111.84(13) . . ?
C6 N3 Fe1 119.04(10) . . ?
C7 N3 Fe1 104.60(10) . . ?
C6 N3 H3N 104.4(14) . . ?
C7 N3 H3N 109.3(14) . . ?
Fe1 N3 H3N 107.4(14) . . ?
N3 C7 C8 110.00(13) . . ?
N3 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N3 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 C7 110.98(13) . . ?
N1 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 O1 H1C 109.5 . . ?
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 N1 2.1947(14) . ?
Fe1 N3 2.2226(14) . ?
Fe1 N2 2.2229(14) . ?
Fe1 Cl2 2.4499(5) . ?
Fe1 Cl1 2.5203(5) 2_556 ?
Fe1 Cl1 2.5690(5) . ?
Cl1 Fe1 2.5203(5) 2_556 ?
N1 C8 1.483(2) . ?
N1 C1 1.487(2) . ?
N1 H1N 0.81(2) . ?
C1 C2 1.520(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.520(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.485(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 C4 1.487(2) . ?
N2 H2N 0.85(2) . ?
C4 C5 1.514(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.515(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.476(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N3 C7 1.493(2) . ?
N3 H3N 0.87(2) . ?
C7 C8 1.522(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O1 C9 1.405(10) . ?
O1 H1C 0.8400 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl1 0.81(2) 2.88(2) 3.5116(15) 136.2(18) 2_656
N2 H2N Cl2 0.85(2) 2.73(2) 3.5276(15) 157.3(18) 2_556
N2 H2N Cl1 0.85(2) 2.79(2) 3.2424(14) 115.5(16) 2_556
N3 H3N Cl2 0.87(2) 2.94(2) 3.6686(15) 142.0(18) 2_566
O1 H1C Cl2 0.84 2.37 3.192(3) 168.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Fe1 Cl1 Fe1 -175.72(4) . . . 2_556 ?
N3 Fe1 Cl1 Fe1 -169.4(3) . . . 2_556 ?
N2 Fe1 Cl1 Fe1 -86.09(4) . . . 2_556 ?
Cl2 Fe1 Cl1 Fe1 90.124(17) . . . 2_556 ?
Cl1 Fe1 Cl1 Fe1 0.0 2_556 . . 2_556 ?
N3 Fe1 N1 C8 2.07(11) . . . . ?
N2 Fe1 N1 C8 94.14(11) . . . . ?
Cl2 Fe1 N1 C8 -86.97(10) . . . . ?
Cl1 Fe1 N1 C8 89.1(5) 2_556 . . . ?
Cl1 Fe1 N1 C8 -178.87(10) . . . . ?
N3 Fe1 N1 C1 -129.43(12) . . . . ?
N2 Fe1 N1 C1 -37.36(12) . . . . ?
Cl2 Fe1 N1 C1 141.54(11) . . . . ?
Cl1 Fe1 N1 C1 -42.4(6) 2_556 . . . ?
Cl1 Fe1 N1 C1 49.64(11) . . . . ?
C8 N1 C1 C2 -76.21(18) . . . . ?
Fe1 N1 C1 C2 54.67(17) . . . . ?
N1 C1 C2 C3 -69.16(19) . . . . ?
C1 C2 C3 N2 72.70(19) . . . . ?
C2 C3 N2 C4 81.88(17) . . . . ?
C2 C3 N2 Fe1 -59.56(16) . . . . ?
N1 Fe1 N2 C3 39.39(11) . . . . ?
N3 Fe1 N2 C3 119.25(11) . . . . ?
Cl2 Fe1 N2 C3 -124.5(5) . . . . ?
Cl1 Fe1 N2 C3 -140.98(11) 2_556 . . . ?
Cl1 Fe1 N2 C3 -52.40(11) . . . . ?
N1 Fe1 N2 C4 -98.02(13) . . . . ?
N3 Fe1 N2 C4 -18.17(13) . . . . ?
Cl2 Fe1 N2 C4 98.1(5) . . . . ?
Cl1 Fe1 N2 C4 81.60(12) 2_556 . . . ?
Cl1 Fe1 N2 C4 170.19(12) . . . . ?
C3 N2 C4 C5 -153.39(15) . . . . ?
Fe1 N2 C4 C5 -14.2(2) . . . . ?
N2 C4 C5 C6 70.5(2) . . . . ?
C4 C5 C6 N3 -82.28(18) . . . . ?
C5 C6 N3 C7 155.17(14) . . . . ?
C5 C6 N3 Fe1 32.96(18) . . . . ?
N1 Fe1 N3 C6 97.87(12) . . . . ?
N2 Fe1 N3 C6 8.49(12) . . . . ?
Cl2 Fe1 N3 C6 -167.94(12) . . . . ?
Cl1 Fe1 N3 C6 -77.80(12) 2_556 . . . ?
Cl1 Fe1 N3 C6 91.4(3) . . . . ?
N1 Fe1 N3 C7 -27.89(10) . . . . ?
N2 Fe1 N3 C7 -117.26(10) . . . . ?
Cl2 Fe1 N3 C7 66.31(10) . . . . ?
Cl1 Fe1 N3 C7 156.44(9) 2_556 . . . ?
Cl1 Fe1 N3 C7 -34.3(3) . . . . ?
C6 N3 C7 C8 -80.06(17) . . . . ?
Fe1 N3 C7 C8 50.09(15) . . . . ?
C1 N1 C8 C7 158.84(14) . . . . ?
Fe1 N1 C8 C7 24.59(16) . . . . ?
N3 C7 C8 N1 -51.51(18) . . . . ?
