# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_edimimFeCl4_100K
_database_code_depnum_ccdc_archive 'CCDC 1056065'
_audit_update_record             
;
2015-03-25 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;


#==============================================================================
# CHEMICAL DATA

_chemical_name_common            
'1-ethyl-2,3-dimethylimidazolium tetrachloroferrate'
_chemical_formula_sum            'C7 H13 Cl4 Fe N2'
_chemical_formula_moiety         'C7 H13 N2, Cl4 Fe'
_chemical_formula_weight         322.84


#==============================================================================
# POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_symmetry_int_tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
-X+1/2,+Y+1/2,-Z+1/2
+X+1/2,-Y+1/2,+Z+1/2

_cell_length_a                   9.6703(1)
_cell_length_b                   14.3513(2)
_cell_length_c                   9.5744(1)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.261(1)
_cell_angle_gamma                90.0000
_cell_volume                     1325.08(3)

_cell_formula_units_Z            4
_cell_measurement_temperature    100
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   none

_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6193
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_detector                 MYTHEN-II
_pd_instr_location               
;
'BL04-MSPD, ALBA Synchrotron Light Source (SPAIN)'
;

#  Measured (not processed) powder pattern details.  Angles are in degrees.
_pd_meas_number_of_points        6999
_pd_meas_2theta_range_min        1.104
_pd_meas_2theta_range_max        43.092
_pd_meas_2theta_range_inc        0.006


_computing_data_reduction        'DAJUST (Vallcorba et al., 2012)'
_computing_structure_solution    'TALP (Vallcorba et al., 2012)'
_computing_structure_refinement  'RIBOLS (Rius, 2012)'
_computing_publication_material  'PLATON (Spek, 2003)'


#==============================================================================
# REFINEMENT DATA

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  
'linear extrapolation of visually estimated points'

_pd_proc_ls_prof_wR_factor       0.060
_refine_ls_R_I_factor            0.042
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yobs
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     54
_refine_ls_number_restraints     36
_refine_ls_number_reflns         2330
_refine_ls_goodness_of_fit_all   6.130

_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.051
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.419

_pd_proc_number_of_points        4999
_pd_proc_2theta_range_min        4.00200
_pd_proc_2theta_range_max        33.99597
_pd_proc_2theta_range_inc        0.00600

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe FE 0.5300(2) 1.7467(2) 1.2536(4) 1.0000 0.025(2)
Cl1 CL 0.4423(3) 1.7756(3) 1.4559(4) 1.0000 0.029(1)
Cl2 CL 0.3625(3) 1.7637(3) 1.0826(4) 1.0000 0.029(1)
Cl3 CL 0.7005(4) 1.8427(3) 1.2174(4) 1.0000 0.029(1)
Cl4 CL 0.6017(4) 1.6007(2) 1.2449(4) 1.0000 0.029(1)
C1'' C 0.0713(11) 0.8728(7) 1.3526(4) 1.0000 0.032(2)
H1A'' H 0.0102 0.8231 1.2918 1.0000 0.032
H1B'' H 0.0047 0.9155 1.4102 1.0000 0.032
H1C'' H 0.1432 0.8370 1.4238 1.0000 0.032
C1' C 0.3789(10) 1.1206(7) 1.1917(4) 1.0000 0.032(2)
H1A' H 0.3666 1.1675 1.2769 1.0000 0.032
H1B' H 0.3614 1.1545 1.0923 1.0000 0.032
C2' C 0.5220(11) 1.0850(7) 1.1970(4) 1.0000 0.032(2)
H2A' H 0.5431 1.0507 1.2955 1.0000 0.032
H2B' H 0.5920 1.1423 1.1893 1.0000 0.032
H2C' H 0.5352 1.0369 1.1138 1.0000 0.032
C1''' C 0.2771(11) 1.0208(8) 1.4519(4) 1.0000 0.032(2)
H1A''' H 0.3459 1.0794 1.4568 1.0000 0.032
H1B''' H 0.3303 0.9612 1.4962 1.0000 0.032
H1C''' H 0.1893 1.0359 1.5097 1.0000 0.032
C2 C 0.2343(11) 1.0012(8) 1.3040(4) 1.0000 0.032(2)
N3 N 0.1463(9) 0.9324(7) 1.2623(4) 1.0000 0.032(2)
N1 N 0.2778(9) 1.0443(7) 1.1936(4) 1.0000 0.032(2)
C5 C 0.2095(11) 1.0065(8) 1.0721(4) 1.0000 0.032(2)
H5 H 0.2187 1.0261 0.9695 1.0000 0.032
C4 C 0.1287(11) 0.9365(7) 1.1165(4) 1.0000 0.032(2)
H4 H 0.0632 0.8956 1.0525 1.0000 0.032


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe Cl1 2.211(5) . . no
Fe Cl2 2.229(5) . . no
Fe Cl3 2.196(5) . . no
Fe Cl4 2.211(4) . . no
N1 C1' 1.469(14) . . no
N1 C2 1.320(10) . . no
N1 C5 1.403(9) . . no
N3 C2 1.345(14) . . no
N3 C4 1.395(5) . . no
N3 C1'' 1.449(12) . . no
C1' C2' 1.473(14) . . no
C2 C1''' 1.473(7) . . no
C4 C5 1.360(15) . . no
C1' H1B' 1.0700 . . no
C1' H1A' 1.0700 . . no
C1'' H1B'' 1.0700 . . no
C1'' H1C'' 1.0700 . . no
C1'' H1A'' 1.0700 . . no
C2' H2A' 1.0700 . . no
C2' H2B' 1.0700 . . no
C2' H2C' 1.0700 . . no
C1''' H1A''' 1.0700 . . no
C1''' H1C''' 1.0700 . . no
C1''' H1B''' 1.0700 . . no
C4 H4 1.0300 . . no
C5 H5 1.0300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe Cl4 110.7(2) . . . no
Cl1 Fe Cl2 108.53(15) . . . no
Cl1 Fe Cl3 111.2(2) . . . no
Cl3 Fe Cl4 110.33(17) . . . no
Cl2 Fe Cl3 109.2(2) . . . no
Cl2 Fe Cl4 106.8(2) . . . no
C1' N1 C2 127.7(6) . . . no
C1' N1 C5 123.4(6) . . . no
C2 N1 C5 108.9(9) . . . no
C1'' N3 C2 126.2(5) . . . no
C1'' N3 C4 126.4(8) . . . no
C2 N3 C4 107.1(7) . . . no
N1 C1' C2' 111.4(8) . . . no
N1 C2 N3 109.8(5) . . . no
N1 C2 C1''' 126.7(10) . . . no
N3 C2 C1''' 123.5(8) . . . no
N3 C4 C5 108.3(7) . . . no
N1 C5 C4 105.8(5) . . . no
C2' C1' H1B' 106.00 . . . no
H1A' C1' H1B' 112.00 . . . no
C2' C1' H1A' 110.00 . . . no
N1 C1' H1A' 110.00 . . . no
N1 C1' H1B' 107.00 . . . no
N3 C1'' H1C'' 109.00 . . . no
N3 C1'' H1A'' 110.00 . . . no
N3 C1'' H1B'' 108.00 . . . no
H1B'' C1'' H1C'' 110.00 . . . no
H1A'' C1'' H1B'' 109.00 . . . no
H1A'' C1'' H1C'' 109.00 . . . no
C1' C2' H2A' 108.00 . . . no
C1' C2' H2C' 111.00 . . . no
H2A' C2' H2B' 109.00 . . . no
C1' C2' H2B' 109.00 . . . no
H2B' C2' H2C' 109.00 . . . no
H2A' C2' H2C' 110.00 . . . no
C2 C1''' H1C''' 111.00 . . . no
C2 C1''' H1B''' 109.00 . . . no
C2 C1''' H1A''' 109.00 . . . no
H1B''' C1''' H1C''' 110.00 . . . no
H1A''' C1''' H1B''' 109.00 . . . no
H1A''' C1''' H1C''' 109.00 . . . no
N3 C4 H4 126.00 . . . no
C5 C4 H4 125.00 . . . no
C4 C5 H5 126.00 . . . no
N1 C5 H5 128.00 . . . no

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
C2 N1 C1' C2' 85.4(11) . . . . no
C5 N1 C1' C2' -95.6(9) . . . . no
C1' N1 C2 N3 -177.2(9) . . . . no
C5 N1 C2 N3 3.7(13) . . . . no
C1' N1 C2 C1''' 0.6(18) . . . . no
C5 N1 C2 C1''' -178.5(11) . . . . no
C1' N1 C5 C4 178.2(9) . . . . no
C2 N1 C5 C4 -2.6(12) . . . . no
C1'' N3 C2 C1''' 5.6(17) . . . . no
C4 N3 C2 C1''' 178.9(10) . . . . no
C1'' N3 C4 C5 174.8(10) . . . . no
C2 N3 C4 C5 1.6(12) . . . . no
C1'' N3 C2 N1 -176.5(10) . . . . no
C4 N3 C2 N1 -3.3(12) . . . . no
N3 C4 C5 N1 0.6(12) . . . . no
