#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512831.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_1512831
loop_
_publ_author_name
'Minkyu Yang'
'Eunhee Kim'
'Jong Hwa Jeong'
'Kil Sik Min'
'Hyosun Lee'
_publ_section_title
;
 Synthesis, structure, and magnetic properties of the halide-bridged
 dimeric complex [(bpmaL1)Fe(mu-Cl)Cl]2
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              501
_journal_page_last               505
_journal_paper_doi               10.1016/j.ica.2012.09.010
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C14 H15 Cl2 Fe N5'
_chemical_formula_sum            'C14 H15 Cl2 Fe N5'
_chemical_formula_weight         380.06
_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
_cell_angle_alpha                111.143(6)
_cell_angle_beta                 105.797(6)
_cell_angle_gamma                94.701(5)
_cell_formula_units_Z            2
_cell_length_a                   8.9804(5)
_cell_length_b                   9.8764(5)
_cell_length_c                   10.5081(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.84
_cell_measurement_theta_min      11.21
_cell_volume                     819.41(10)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius. 1989)'
_computing_data_reduction        'XCAD (McArdle, 1999)'
_computing_molecular_graphics    'ORTEPIII for windows (McArdle, 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       ω/2θ
_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  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3304
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(ABSCALC; McArdle & Daly, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0296
_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)+(0.0508P)²+0.2343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2603
_reflns_number_total             3037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-501-505.cif
_cod_data_source_block           lhs10a
_cod_original_cell_volume        819.41(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512831
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
Fe Fe 0.48000(3) 0.58709(3) 0.18703(3) 0.03446(11) Uani 1 1 d .
Cl1 Cl 0.68389(6) 0.77449(7) 0.35411(6) 0.05338(17) Uani 1 1 d .
Cl2 Cl 0.32009(6) 0.52128(7) -0.05312(6) 0.04679(16) Uani 1 1 d .
N1 N 0.3015(2) 0.70211(19) 0.2576(2) 0.0389(4) Uani 1 1 d .
N2 N 0.14766(19) 0.64268(19) 0.22524(18) 0.0355(4) Uani 1 1 d .
N3 N 0.10619(18) 0.43821(19) 0.29085(18) 0.0342(4) Uani 1 1 d .
N4 N 0.36853(19) 0.37406(19) 0.32884(18) 0.0353(4) Uani 1 1 d .
N5 N 0.4528(2) 0.4052(2) 0.24858(19) 0.0380(4) Uani 1 1 d .
C1 C 0.3106(3) 0.8471(3) 0.3139(3) 0.0498(5) Uani 1 1 d .
H1 H 0.4029 0.9172 0.3461 0.060 Uiso 1 1 calc R
C2 C 0.1649(3) 0.8813(3) 0.3188(3) 0.0554(6) Uani 1 1 d .
H2 H 0.1414 0.9750 0.3534 0.066 Uiso 1 1 calc R
C3 C 0.0640(3) 0.7487(3) 0.2623(3) 0.0461(5) Uani 1 1 d .
H3 H -0.0432 0.7339 0.2513 0.055 Uiso 1 1 calc R
C4 C 0.0944(2) 0.4837(2) 0.1718(2) 0.0335(4) Uani 1 1 d .
H4A H 0.1582 0.4332 0.1160 0.040 Uiso 1 1 calc R
H4B H -0.0145 0.4557 0.1088 0.040 Uiso 1 1 calc R
C5 C 0.2656(2) 0.4680(2) 0.3888(2) 0.0360(4) Uani 1 1 d .
H5A H 0.2599 0.4550 0.4747 0.043 Uiso 1 1 calc R
H5B H 0.3133 0.5708 0.4180 0.043 Uiso 1 1 calc R
C6 C 0.3873(3) 0.2446(3) 0.3375(3) 0.0474(5) Uani 1 1 d .
H6 H 0.3410 0.2008 0.3861 0.057 Uiso 1 1 calc R
C7 C 0.4858(3) 0.1877(3) 0.2630(3) 0.0557(6) Uani 1 1 d .
H7 H 0.5205 0.0990 0.2505 0.067 Uiso 1 1 calc R
C8 C 0.5229(3) 0.2900(3) 0.2102(3) 0.0509(6) Uani 1 1 d .
H8 H 0.5891 0.2800 0.1543 0.061 Uiso 1 1 calc R
C9 C 0.0093(2) 0.2985(2) 0.2540(2) 0.0364(4) Uani 1 1 d .
C10 C -0.0560(3) 0.1961(3) 0.1130(3) 0.0484(5) Uani 1 1 d .
H10 H -0.0349 0.2159 0.0389 0.058 Uiso 1 1 calc R
C11 C -0.1530(3) 0.0637(3) 0.0819(3) 0.0615(7) Uani 1 1 d .
H11 H -0.1981 -0.0040 -0.0133 0.074 Uiso 1 1 calc R
C12 C -0.1832(3) 0.0315(3) 0.1903(4) 0.0630(7) Uani 1 1 d .
H12 H -0.2475 -0.0578 0.1690 0.076 Uiso 1 1 calc R
C13 C -0.1180(3) 0.1321(3) 0.3296(3) 0.0603(7) Uani 1 1 d .
H13 H -0.1375 0.1103 0.4033 0.072 Uiso 1 1 calc R
C14 C -0.0234(3) 0.2654(3) 0.3628(3) 0.0480(5) Uani 1 1 d .
H14 H 0.0186 0.3334 0.4581 0.058 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'
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'
H H 0.0000 0.0000 '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
N5 Fe N1 100.35(7) . .
N5 Fe Cl1 112.05(5) . .
N1 Fe Cl1 93.18(5) . .
N5 Fe Cl2 110.22(5) . .
N1 Fe Cl2 88.46(5) . .
Cl1 Fe Cl2 136.63(3) . .
N5 Fe Cl2 92.59(5) . 2_665
N1 Fe Cl2 165.34(5) . 2_665
Cl1 Fe Cl2 88.24(2) . 2_665
Cl2 Fe Cl2 80.569(19) . 2_665
N5 Fe Fe 104.17(5) . 2_665
N1 Fe Fe 130.74(5) . 2_665
Cl1 Fe Fe 115.33(2) . 2_665
Cl2 Fe Fe 43.029(14) . 2_665
Cl2 Fe Fe 37.541(12) 2_665 2_665
Fe Cl2 Fe 99.431(19) . 2_665
C1 N1 N2 104.79(17) . .
C1 N1 Fe 126.90(15) . .
N2 N1 Fe 126.94(13) . .
C3 N2 N1 111.30(17) . .
C3 N2 C4 127.61(17) . .
N1 N2 C4 120.78(16) . .
C9 N3 C5 116.28(16) . .
C9 N3 C4 115.32(16) . .
C5 N3 C4 114.47(15) . .
C6 N4 N5 110.74(18) . .
C6 N4 C5 125.61(18) . .
N5 N4 C5 123.56(16) . .
C8 N5 N4 104.19(17) . .
C8 N5 Fe 123.36(15) . .
N4 N5 Fe 132.46(13) . .
N1 C1 C2 111.4(2) . .
N1 C1 H1 124.3 . .
C2 C1 H1 124.3 . .
C3 C2 C1 105.3(2) . .
C3 C2 H2 127.4 . .
C1 C2 H2 127.4 . .
N2 C3 C2 107.3(2) . .
N2 C3 H3 126.4 . .
C2 C3 H3 126.4 . .
N2 C4 N3 110.65(16) . .
N2 C4 H4A 109.5 . .
N3 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
N3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N3 C5 N4 114.61(16) . .
N3 C5 H5A 108.6 . .
N4 C5 H5A 108.6 . .
N3 C5 H5B 108.6 . .
N4 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N4 C6 C7 108.2(2) . .
N4 C6 H6 125.9 . .
C7 C6 H6 125.9 . .
C6 C7 C8 104.9(2) . .
C6 C7 H7 127.5 . .
C8 C7 H7 127.5 . .
N5 C8 C7 112.0(2) . .
N5 C8 H8 124.0 . .
C7 C8 H8 124.0 . .
C10 C9 C14 118.7(2) . .
C10 C9 N3 122.08(19) . .
C14 C9 N3 119.2(2) . .
C9 C10 C11 120.1(2) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.7(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C13 C12 C11 119.3(2) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 121.0(2) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C9 120.2(2) . .
C13 C14 H14 119.9 . .
C9 C14 H14 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N5 2.1345(17) .
Fe N1 2.1791(17) .
Fe Cl1 2.2827(6) .
Fe Cl2 2.3545(6) .
Fe Cl2 2.6367(6) 2_665
Fe Fe 3.8118(6) 2_665
Cl2 Fe 2.6367(6) 2_665
N1 C1 1.323(3) .
N1 N2 1.355(2) .
N2 C3 1.344(3) .
N2 C4 1.451(3) .
N3 C9 1.430(3) .
N3 C5 1.451(2) .
N3 C4 1.455(2) .
N4 C6 1.335(3) .
N4 N5 1.370(2) .
N4 C5 1.466(3) .
N5 C8 1.334(3) .
C1 C2 1.387(4) .
C1 H1 0.9300 .
C2 C3 1.357(3) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.362(4) .
C6 H6 0.9300 .
C7 C8 1.375(3) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.383(3) .
C9 C14 1.391(3) .
C10 C11 1.388(3) .
C10 H10 0.9300 .
C11 C12 1.374(4) .
C11 H11 0.9300 .
C12 C13 1.364(4) .
C12 H12 0.9300 .
C13 C14 1.379(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
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_4
N5 Fe Cl2 Fe -89.30(5) . 2_665
N1 Fe Cl2 Fe 170.24(5) . 2_665
Cl1 Fe Cl2 Fe 77.23(4) . 2_665
Cl2 Fe Cl2 Fe 0.0 2_665 2_665
N5 Fe N1 C1 143.7(2) . .
Cl1 Fe N1 C1 30.6(2) . .
Cl2 Fe N1 C1 -106.1(2) . .
Cl2 Fe N1 C1 -64.7(3) 2_665 .
Fe Fe N1 C1 -97.3(2) 2_665 .
N5 Fe N1 N2 -51.80(18) . .
Cl1 Fe N1 N2 -164.90(16) . .
Cl2 Fe N1 N2 58.47(16) . .
Cl2 Fe N1 N2 99.9(2) 2_665 .
Fe Fe N1 N2 67.26(18) 2_665 .
C1 N1 N2 C3 -0.7(2) . .
Fe N1 N2 C3 -167.95(15) . .
C1 N1 N2 C4 -174.79(19) . .
Fe N1 N2 C4 17.9(3) . .
C6 N4 N5 C8 -0.2(2) . .
C5 N4 N5 C8 -177.02(18) . .
C6 N4 N5 Fe 179.54(15) . .
C5 N4 N5 Fe 2.7(3) . .
N1 Fe N5 C8 170.59(18) . .
Cl1 Fe N5 C8 -91.66(19) . .
Cl2 Fe N5 C8 78.40(19) . .
Cl2 Fe N5 C8 -2.50(18) 2_665 .
Fe Fe N5 C8 33.68(19) 2_665 .
N1 Fe N5 N4 -9.13(19) . .
Cl1 Fe N5 N4 88.62(17) . .
Cl2 Fe N5 N4 -101.32(17) . .
Cl2 Fe N5 N4 177.78(17) 2_665 .
Fe Fe N5 N4 -146.05(17) 2_665 .
N2 N1 C1 C2 0.3(3) . .
Fe N1 C1 C2 167.60(17) . .
N1 C1 C2 C3 0.1(3) . .
N1 N2 C3 C2 0.8(3) . .
C4 N2 C3 C2 174.4(2) . .
C1 C2 C3 N2 -0.5(3) . .
C3 N2 C4 N3 -83.8(2) . .
N1 N2 C4 N3 89.3(2) . .
C9 N3 C4 N2 159.08(15) . .
C5 N3 C4 N2 -62.0(2) . .
C9 N3 C5 N4 67.7(2) . .
C4 N3 C5 N4 -70.8(2) . .
C6 N4 C5 N3 -90.7(2) . .
N5 N4 C5 N3 85.6(2) . .
N5 N4 C6 C7 0.3(3) . .
C5 N4 C6 C7 177.0(2) . .
N4 C6 C7 C8 -0.2(3) . .
N4 N5 C8 C7 0.1(3) . .
Fe N5 C8 C7 -179.71(18) . .
C6 C7 C8 N5 0.1(3) . .
C5 N3 C9 C10 -120.9(2) . .
C4 N3 C9 C10 17.2(3) . .
C5 N3 C9 C14 60.5(2) . .
C4 N3 C9 C14 -161.38(19) . .
C14 C9 C10 C11 0.5(3) . .
N3 C9 C10 C11 -178.1(2) . .
C9 C10 C11 C12 -1.1(4) . .
C10 C11 C12 C13 0.6(4) . .
C11 C12 C13 C14 0.5(4) . .
C12 C13 C14 C9 -1.1(4) . .
C10 C9 C14 C13 0.6(3) . .
N3 C9 C14 C13 179.3(2) . .
