# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?

_publ_contact_author_name        'Cheng-Soo Hwang'

_publ_contact_author_email       cshwang@dku.edu
loop_
_publ_author_name
'Younbong Park.'
'Young-Duk Huh.'

data_cmpd_61
_database_code_depnum_ccdc_archive 'CCDC 258590'

_audit_creation_method           'manually at CCDC'

_chemical_name_systematic        
;

;
_chemical_name_common            ?
_chemical_formula_sum            'C16 H24 Cl4 Mn N2'
_chemical_formula_moiety         MnCl4(C8H9NH3)2

_chemical_formula_weight         441.11

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_Int_Tables_number      ?

loop_
_symmetry_equiv_pos_as_xyz
?
?
?

_cell_length_a                   7.2075(9)
_cell_length_b                   7.3012(14)
_cell_length_c                   39.413(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2074.0(6)
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.413

_diffrn_ambient_temperature      296

_diffrn_source                   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           ?
_chemical_melting_point          ?

_exptl_crystal_description       ?

_exptl_special_details           
;
Wavelength 0.71073 \%A
Absorption coefficient 1.151 mm-1
F(000) 908
Crystal size 0.55 x 0.40 x 0.10 mm3
;

_refine_special_details          
;
Theta range for data collection 3.01 to 25.00\%.
Index ranges -1<=h<=8, -1<=k<=8, -46<=l<=1
Reflections collected 2339
Independent reflections 1726 [R(int) = 0.0304]
Completeness to theta = 25.00\% 94.1 %
Absorption correction Empirical
Max. and min. transmission 0.9001 and 0.3911
Refinement method Full-matrix least-squares on F2
Data / restraints / parameters 1726 / 0 / 119
Goodness-of-fit on F2 1.242
Final R indices [I>2sigma(I)] R1 = 0.0444, wR2 = 0.1093
R indices (all data) R1 = 0.0520, wR2 = 0.1152
Extinction coefficient 0.0033(3)
Largest diff. peak and hole 0.369 and -0.324 e.\%A-3
;

_refine_ls_R_factor_gt           0.0444
#This value may have been taken from more than one field

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn(1) 0.0000 0.5000 0.5000 0.028(1)
Cl(2) -0.0352(1) 0.4922(2) 0.4373(1) 0.042(1)
Cl(3) 0.2363(1) 0.7633(1) 0.4946(1) 0.038(1)
C(1) 0.9837(7) 1.0273(7) 0.3444(1) 0.056(1)
C(2) 1.1235(9) 1.0926(8) 0.3246(1) 0.071(2)
C(3) 1.1380(10) 1.0378(10) 0.2908(2) 0.084(2)
C(4) 1.0168(10) 0.9148(10) 0.2782(2) 0.084(2)
C(5) 0.8834(11) 0.8454(10) 0.2973(2) 0.090(2)
C(6) 0.8655(9) 0.9017(10) 0.3305(2) 0.085(2)
C(7) 0.9588(9) 1.0915(8) 0.3809(1) 0.069(2)
C(8) 1.0390(7) 0.9630(7) 0.4062(1) 0.051(1)
N(1) 0.9917(6) 1.0154(7) 0.4413(1) 0.046(1)
H(2) 1.2096 1.1741 0.3336 0.085
H(3) 1.2308 1.0858 0.2770 0.101
H(4) 1.0273 0.8781 0.2557 0.101
H(5) 0.8021 0.7591 0.2883 0.108
H(6) 0.7708 0.8531 0.3437 0.102
H(7A) 1.0173 1.2104 0.3835 0.083
H(7B) 0.8274 1.1062 0.3855 0.083
H(8A) 0.9930 0.8405 0.4017 0.061
H(8B) 1.1729 0.9609 0.4037 0.061
H(1) 0.8740(90) 1.0030(80) 0.4436(15) 0.080(20)
H(9) 1.0220(80) 1.1250(90) 0.4467(15) 0.080(20)
H(10) 1.0450(70) 0.9360(80) 0.4582(14) 0.068(16)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
# U11 U22 U33 U23 U13 U12
Mn(1) 0.023(1) 0.022(1) 0.038(1) -0.003(1) 0.000(1) 0.000(1)
Cl(2) 0.044(1) 0.045(1) 0.037(1) 0.000(1) 0.000(1) 0.000(1)
Cl(3) 0.028(1) 0.029(1) 0.056(1) -0.001(1) 0.001(1) -0.008(1)
C(1) 0.072(3) 0.049(3) 0.045(3) 0.000(2) 0.005(2) 0.001(2)
C(2) 0.088(4) 0.064(3) 0.062(4) -0.004(3) 0.006(3) -0.016(3)
C(3) 0.098(5) 0.090(5) 0.065(4) 0.008(4) 0.029(4) -0.003(4)
C(4) 0.115(6) 0.091(5) 0.046(3) 0.002(3) 0.001(4) 0.016(4)
C(5) 0.118(6) 0.087(5) 0.065(4) -0.014(4) -0.018(4) -0.021(4)
C(6) 0.090(5) 0.093(5) 0.072(4) 0.005(4) 0.006(3) -0.035(4)
C(7) 0.093(4) 0.057(3) 0.057(3) 0.005(3) 0.006(3) 0.014(3)
C(8) 0.054(3) 0.048(3) 0.049(3) -0.009(2) -0.004(2) 0.006(2)
N(1) 0.046(2) 0.050(3) 0.041(2) -0.005(2) -0.004(2) 0.000(2)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn(1) Cl(2) 2.4846(11)
Mn(1) Cl(3) 2.5773(9)
Mn(1) Cl(3) 2.5776(9)
C(1) C(2) 1.361(7)
C(1) C(6) 1.367(8)
C(1) C(7) 1.524(7)
C(2) C(3) 1.393(8)
C(3) C(4) 1.347(9)
C(4) C(5) 1.320(9)
C(5) C(6) 1.378(8)
C(7) C(8) 1.486(7)
C(8) N(1) 1.475(6)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(2) Mn(1) Cl(2) 180.0
Cl(2) Mn(1) Cl(3) 90.13(3)
Cl(2) Mn(1) Cl(3) 89.87(3)
Cl(2) Mn(1) Cl(3) 89.87(3)
Cl(2) Mn(1) Cl(3) 88.72(3)
Cl(2) Mn(1) Cl(3) 91.28(3)
Cl(3) Mn(1) Cl(3) 90.342(14)
Cl(3) Mn(1) Cl(3) 89.658(14)
Cl(2) Mn(1) Cl(3) 91.28(3)
Mn(1) Cl(3) Mn(1) 168.66(4)
C(2) C(1) C(6) 117.8(5)
C(2) C(1) C(7) 121.4(5)
C(6) C(1) C(7) 120.8(5)
C(1) C(2) C(3) 120.2(6)
C(4) C(3) C(2) 119.6(6)
C(5) C(4) C(3) 121.3(6)
C(4) C(5) C(6) 119.5(6)
C(1) C(6) C(5) 121.5(6)
C(8) C(7) C(1) 113.2(4)
N(1) C(8) C(7) 112.0(4)