# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# 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_DiminFeCl4_100K
_database_code_depnum_ccdc_archive 'CCDC 1439861'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

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

_chemical_name_common            
;
DimimFeCl4 (dimim=1,3-dimethylimidazolium)
;
_chemical_formula_sum            'C5 H9 Cl4 Fe N2'
_chemical_formula_moiety         'C5 H9 N2, Cl4 Fe'
_chemical_formula_weight         294.79

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

_space_group_crystal_system      Orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_symmetry_int_tables_number      19

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

_cell_length_a                   9.1242(1)
_cell_length_b                   13.8132(2)
_cell_length_c                   9.0359(1)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1138.84(2)

_cell_formula_units_Z            4
_cell_measurement_temperature    100
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             588
_exptl_absorpt_coefficient_mu    1.412
_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     0.61969
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_measurement_device_type  'three-circle diffractometer'
_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        10332
_pd_meas_2theta_range_min        1.10400
_pd_meas_2theta_range_max        63.09606
_pd_meas_2theta_range_inc        0.00600

_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 automatically determined points'

_pd_proc_ls_prof_wR_factor       0.058
_refine_ls_R_I_factor            0.223
_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     50
_refine_ls_number_restraints     20
_refine_ls_number_reflns         948
_refine_ls_goodness_of_fit_all   6.094

_refine_ls_shift/su_max          0.171
_refine_ls_shift/su_mean         0.093
_refine_diff_density_max         0.000
_refine_diff_density_min         0.000
_refine_diff_density_rms         0.000

_pd_proc_number_of_points        6166
_pd_proc_2theta_range_min        3.00600
_pd_proc_2theta_range_max        40.00000
_pd_proc_2theta_range_inc        0.00600

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uiso 0.2564(2) 0.2478(4) 0.2610(4) 1.000 0.0226(4) . . . .
Cl1 Cl Uiso 0.3986(5) 0.3757(3) 0.2302(4) 1.000 0.0285(3) . . . .
Cl2 Cl Uiso 0.1079(4) 0.2362(5) 0.0727(4) 1.000 0.0285(3) . . . .
Cl3 Cl Uiso 0.3818(5) 0.1106(3) 0.2810(4) 1.000 0.0285(3) . . . .
Cl4 Cl Uiso 0.1305(4) 0.2729(4) 0.4643(4) 1.000 0.0285(3) . . . .
N1 N Uiso -0.0757(13) 0.4519(11) 0.2411(4) 1.000 0.0246(6) . . . .
C2 C Uiso 0.0113(17) 0.4947(15) 0.3407(4) 1.000 0.0246(6) . . . .
N3 N Uiso 0.1042(13) 0.5513(10) 0.2651(4) 1.000 0.0246(6) . . . .
C4 C Uiso 0.0742(13) 0.5441(10) 0.1155(4) 1.000 0.0246(6) . . . .
C5 C Uiso -0.0402(15) 0.4838(11) 0.1009(4) 1.000 0.0246(6) . . . .
C1' C Uiso -0.1913(12) 0.3825(10) 0.2860(4) 1.000 0.0246(6) . . . .
C1'' C Uiso 0.2228(13) 0.6094(11) 0.3319(4) 1.000 0.0246(6) . . . .
H2 H Uiso 0.00240 0.48860 0.45760 1.000 0.0246 . . . .
H4 H Uiso 0.13570 0.58080 0.03590 1.000 0.0246 . . . .
H5 H Uiso -0.08870 0.45740 0.00410 1.000 0.0246 . . . .
H1A' H Uiso -0.29030 0.39100 0.22580 1.000 0.0246 . . . .
H1B' H Uiso -0.14360 0.31530 0.26430 1.000 0.0246 . . . .
H1C' H Uiso -0.20970 0.39120 0.40130 1.000 0.0246 . . . .
H1A'' H Uiso 0.30660 0.56260 0.36590 1.000 0.0246 . . . .
H1B'' H Uiso 0.26220 0.65730 0.24910 1.000 0.0246 . . . .
H1C'' H Uiso 0.17970 0.64840 0.42270 1.000 0.0246 . . . .

#===============================================================================
# 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
Fe1 Cl3 2.221(6) . . no
Fe1 Cl1 2.210(6) . . no
Fe1 Cl2 2.181(5) . . no
Fe1 Cl4 2.194(5) . . no
N1 C1' 1.482(18) . . no
N1 C2 1.338(17) . . no
N1 C5 1.380(9) . . no
N3 C4 1.383(6) . . no
N3 C1'' 1.476(17) . . no
N3 C2 1.340(19) . . no
C4 C5 1.342(19) . . no
C1' H1A' 1.0600 . . no
C1' H1B' 1.0400 . . no
C1' H1C' 1.0600 . . no
C1'' H1A'' 1.0500 . . no
C1'' H1B'' 1.0600 . . no
C1'' H1C'' 1.0600 . . no
C2 H2 1.0600 . . no
C4 H4 1.0400 . . no
C5 H5 1.0500 . . 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
Cl2 Fe1 Cl4 109.85(16) . . . no
Cl3 Fe1 Cl4 109.7(2) . . . no
Cl1 Fe1 Cl2 109.0(3) . . . no
Cl1 Fe1 Cl3 112.95(18) . . . no
Cl1 Fe1 Cl4 106.7(3) . . . no
Cl2 Fe1 Cl3 108.7(3) . . . no
C1' N1 C5 128.7(9) . . . no
C2 N1 C5 109.7(12) . . . no
C1' N1 C2 121.6(7) . . . no
C1'' N3 C4 125.7(9) . . . no
C1'' N3 C2 124.9(6) . . . no
C2 N3 C4 109.3(10) . . . no
N1 C2 N3 106.9(6) . . . no
N3 C4 C5 107.1(8) . . . no
N1 C5 C4 106.9(8) . . . no
N1 C1' H1C' 108.00 . . . no
N1 C1' H1A' 113.00 . . . no
N1 C1' H1B' 103.00 . . . no
H1A' C1' H1C' 111.00 . . . no
H1B' C1' H1C' 111.00 . . . no
H1A' C1' H1B' 111.00 . . . no
H1A'' C1'' H1B'' 110.00 . . . no
H1A'' C1'' H1C'' 111.00 . . . no
N3 C1'' H1A'' 109.00 . . . no
N3 C1'' H1B'' 107.00 . . . no
N3 C1'' H1C'' 109.00 . . . no
H1B'' C1'' H1C'' 111.00 . . . no
N3 C2 H2 127.00 . . . no
N1 C2 H2 126.00 . . . no
N3 C4 H4 122.00 . . . no
C5 C4 H4 131.00 . . . no
C4 C5 H5 129.00 . . . no
N1 C5 H5 124.00 . . . 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
C1' N1 C2 N3 179.1(13) . . . . no
C5 N1 C2 N3 -1.7(19) . . . . no
C1' N1 C5 C4 -178.4(13) . . . . no
C2 N1 C5 C4 2.4(18) . . . . no
C1'' N3 C2 N1 -177.8(13) . . . . no
C4 N3 C2 N1 0.3(19) . . . . no
C1'' N3 C4 C5 179.3(13) . . . . no
C2 N3 C4 C5 1.2(17) . . . . no
N3 C4 C5 N1 -2.2(16) . . . . no
####################################################################### 
# 
# 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_DiminFeCl4_220K
_database_code_depnum_ccdc_archive 'CCDC 1439862'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

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

_chemical_name_common            
;
DimimFeCl4 (dimim=1,3-dimethylimidazolium)
;
_chemical_formula_sum            'C5 H9 Cl4 Fe N2'
_chemical_formula_moiety         'C5 H9 N2, Cl4 Fe'
_chemical_formula_weight         294.79

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

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_symmetry_int_tables_number      14

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

_cell_length_a                   14.1391(3)
_cell_length_b                   13.7039(3)
_cell_length_c                   13.2935(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.539(2)
_cell_angle_gamma                90.0000
_cell_volume                     2324.1(1)

_cell_formula_units_Z            8
_cell_measurement_temperature    220
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_type   none

_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission

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

_diffrn_ambient_temperature      220
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.61969
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_detector                 MYTHEN-II
_diffrn_measurement_device_type  'three-circle diffractometer'
_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        7043
_pd_meas_2theta_range_min        1.99862
_pd_meas_2theta_range_max        30.17067
_pd_meas_2theta_range_inc        0.00400

_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 automatically determined points'

_pd_proc_ls_prof_wR_factor       0.037
_refine_ls_R_I_factor            0.025
_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     87
_refine_ls_number_restraints     46
_refine_ls_number_reflns         1442
_refine_ls_goodness_of_fit_all   8.593

_refine_ls_shift/su_max          0.158
_refine_ls_shift/su_mean         0.084
_refine_diff_density_max         1.700
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.439

_pd_proc_number_of_points        6643
_pd_proc_2theta_range_min        3.60400
_pd_proc_2theta_range_max        30.17067
_pd_proc_2theta_range_inc        0.00400

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe Uiso 0.0841(5) 0.7404(5) 1.1486(4) 1.000 0.0537(7) . . . .
Fe1 Fe Uiso 0.5982(4) 0.7525(6) 0.4372(4) 1.000 0.0537(7) . . . .
Cl2b Cl Uiso 0.2558(7) 0.7472(10) 1.2413(4) 1.000 0.0429(8) . . . .
Cl4b Cl Uiso 0.0395(7) 0.7106(6) 0.9710(4) 1.000 0.0429(8) . . . .
Cl1b Cl Uiso 0.0274(9) 0.6192(8) 1.2207(4) 1.000 0.0429(8) . . . .
Cl3b Cl Uiso 0.0210(8) 0.8856(7) 1.1611(4) 1.000 0.0429(8) . . . .
Cl4 Cl Uiso 0.7611(8) 0.7708(8) 0.5331(4) 1.000 0.0429(8) . . . .
Cl2 Cl Uiso 0.5669(7) 0.7594(9) 0.2624(4) 1.000 0.0429(8) . . . .
Cl1 Cl Uiso 0.5506(8) 0.6094(8) 0.4784(4) 1.000 0.0429(8) . . . .
Cl3 Cl Uiso 0.5110(7) 0.8649(8) 0.4752(4) 1.000 0.0429(8) . . . .
N1b N Uiso 0.7075(13) 1.0756(11) 0.9221(4) 1.000 0.0676(8) . . . .
C2b C Uiso 0.7858(13) 1.0165(12) 0.9426(4) 1.000 0.0790(13) . . . .
N3b N Uiso 0.7701(16) 0.9625(11) 0.8543(4) 1.000 0.0676(8) . . . .
C4b C Uiso 0.6754(17) 0.9894(14) 0.7734(4) 1.000 0.0790(13) . . . .
C5b C Uiso 0.6363(14) 1.0597(13) 0.8134(4) 1.000 0.0790(13) . . . .
C1'b C Uiso 0.6900(17) 1.1505(12) 0.9916(4) 1.000 0.0790(13) . . . .
C1''b C Uiso 0.8384(18) 0.8827(12) 0.8406(4) 1.000 0.0790(13) . . . .
N1 N Uiso 0.2514(19) 0.5235(11) 0.0499(4) 1.000 0.0676(8) . . . .
C2 C Uiso 0.1870(17) 0.4728(11) 0.0797(4) 1.000 0.0790(13) . . . .
N3 N Uiso 0.2344(18) 0.4534(10) 0.1861(4) 1.000 0.0676(8) . . . .
C4 C Uiso 0.3305(18) 0.4904(12) 0.2244(4) 1.000 0.0790(13) . . . .
C5 C Uiso 0.3401(17) 0.5341(11) 0.1394(4) 1.000 0.0790(13) . . . .
C1' C Uiso 0.228(2) 0.5591(12) -0.0615(4) 1.000 0.0790(13) . . . .
C1'' C Uiso 0.1915(19) 0.3991(11) 0.2527(4) 1.000 0.0790(13) . . . .
H2b H Uiso 0.84270 1.01360 1.01700 1.000 0.0790 . . . .
H4b H Uiso 0.64260 0.96850 0.70150 1.000 0.0790 . . . .
H5b H Uiso 0.57500 1.09220 0.78450 1.000 0.0790 . . . .
H1A''b H Uiso 0.79620 0.83960 0.78110 1.000 0.0790 . . . .
H1B''b H Uiso 0.87120 0.84620 0.90870 1.000 0.0790 . . . .
H1C''b H Uiso 0.89130 0.91210 0.82340 1.000 0.0790 . . . .
H1A'b H Uiso 0.62170 1.14030 0.98840 1.000 0.0790 . . . .
H1B'b H Uiso 0.69030 1.20960 0.95300 1.000 0.0790 . . . .
H1C'b H Uiso 0.74060 1.15550 1.06800 1.000 0.0790 . . . .
H2 H Uiso 0.11900 0.45370 0.03280 1.000 0.0790 . . . .
H4 H Uiso 0.38230 0.48720 0.29730 1.000 0.0790 . . . .
H5 H Uiso 0.39880 0.56710 0.14260 1.000 0.0790 . . . .
H1A' H Uiso 0.29470 0.56640 -0.06350 1.000 0.0790 . . . .
H1B' H Uiso 0.18810 0.50940 -0.11330 1.000 0.0790 . . . .
H1C' H Uiso 0.19050 0.61980 -0.08150 1.000 0.0790 . . . .
H1B'' H Uiso 0.13150 0.35720 0.21820 1.000 0.0790 . . . .
H1A'' H Uiso 0.17870 0.44570 0.29930 1.000 0.0790 . . . .
H1C'' H Uiso 0.25180 0.36050 0.29720 1.000 0.0790 . . . .

#==============================================================================
# 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
Fe1 Cl3 2.165(13) . . no
Fe1 Cl1 2.217(13) . . no
Fe1 Cl2 2.172(7) . . no
Fe1 Cl4 2.112(12) . . no
Fe2 Cl3B 2.216(12) . . no
Fe2 Cl1B 2.232(13) . . no
Fe2 Cl2B 2.200(11) . . no
Fe2 Cl4B 2.203(7) . . no
N1B C1'B 1.47(2) . . no
N1B C2B 1.30(2) . . no
N1B C5B 1.377(11) . . no
N3B C1''B 1.52(3) . . no
N3B C2B 1.323(15) . . no
N3B C4B 1.36(2) . . no
C4B C5B 1.33(3) . . no
N1 C1' 1.455(13) . . no
N1 C5 1.31(2) . . no
N1 C2 1.33(3) . . no
C1'B H1B'B 0.9600 . . no
C1'B H1C'B 0.9600 . . no
C1'B H1A'B 0.9600 . . no
C1''B H1A''B 0.9600 . . no
C1''B H1B''B 0.9600 . . no
C1''B H1C''B 0.9600 . . no
C2B H2B 0.9700 . . no
N3 C1'' 1.47(3) . . no
N3 C4 1.33(3) . . no
N3 C2 1.305(8) . . no
C4B H4B 0.9100 . . no
C5B H5B 0.9000 . . no
C4 C5 1.34(2) . . no
C1' H1A' 0.9600 . . no
C1' H1C' 0.9600 . . no
C1' H1B' 0.9600 . . no
C2 H2 0.9300 . . no
C1'' H1B'' 0.9600 . . no
C1'' H1A'' 0.9600 . . no
C1'' H1C'' 0.9600 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . 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 Fe1 Cl4 108.9(5) . . . no
Cl1 Fe1 Cl2 111.1(5) . . . no
Cl1 Fe1 Cl3 107.9(5) . . . no
Cl3 Fe1 Cl4 110.9(5) . . . no
Cl2 Fe1 Cl3 110.2(4) . . . no
Cl2 Fe1 Cl4 107.9(4) . . . no
Cl2B Fe2 Cl3B 107.6(5) . . . no
Cl1B Fe2 Cl2B 107.8(5) . . . no
Cl2B Fe2 Cl4B 110.2(4) . . . no
Cl3B Fe2 Cl4B 108.0(4) . . . no
Cl1B Fe2 Cl4B 109.4(4) . . . no
Cl1B Fe2 Cl3B 113.9(5) . . . no
C1'B N1B C5B 121.7(15) . . . no
C2B N1B C5B 107.0(12) . . . no
C1'B N1B C2B 131.3(9) . . . no
C2B N3B C4B 106.4(16) . . . no
C1''B N3B C2B 129.5(13) . . . no
C1''B N3B C4B 124.1(10) . . . no
N1B C2B N3B 111.1(11) . . . no
N3B C4B C5B 108.5(10) . . . no
N1B C5B C4B 107.0(14) . . . no
C1' N1 C2 126.3(17) . . . no
C1' N1 C5 127(2) . . . no
C2 N1 C5 107.2(11) . . . no
H1A'B C1'B H1B'B 110.00 . . . no
N1B C1'B H1B'B 102.00 . . . no
N1B C1'B H1C'B 118.00 . . . no
N1B C1'B H1A'B 108.00 . . . no
H1B'B C1'B H1C'B 109.00 . . . no
H1A'B C1'B H1C'B 110.00 . . . no
H1B''B C1''B H1C''B 110.00 . . . no
N3B C1''B H1B''B 110.00 . . . no
N3B C1''B H1C''B 109.00 . . . no
H1A''B C1''B H1B''B 109.00 . . . no
H1A''B C1''B H1C''B 109.00 . . . no
N3B C1''B H1A''B 110.00 . . . no
N3B C2B H2B 129.00 . . . no
N1B C2B H2B 120.00 . . . no
C1'' N3 C4 125.5(9) . . . no
C2 N3 C1'' 127(2) . . . no
C2 N3 C4 107.5(17) . . . no
C5B C4B H4B 122.00 . . . no
N3B C4B H4B 129.00 . . . no
N1B C5B H5B 120.00 . . . no
C4B C5B H5B 133.00 . . . no
N1 C2 N3 109.3(17) . . . no
N3 C4 C5 107.9(11) . . . no
N1 C5 C4 108(2) . . . no
N1 C1' H1B' 107.00 . . . no
N1 C1' H1C' 115.00 . . . no
N1 C1' H1A' 106.00 . . . no
H1A' C1' H1B' 110.00 . . . no
H1A' C1' H1C' 109.00 . . . no
H1B' C1' H1C' 109.00 . . . no
N3 C2 H2 125.00 . . . no
N1 C2 H2 126.00 . . . no
N3 C1'' H1B'' 121.00 . . . no
N3 C1'' H1A'' 107.00 . . . no
N3 C1'' H1C'' 99.00 . . . no
H1B'' C1'' H1A'' 109.00 . . . no
H1B'' C1'' H1C'' 109.00 . . . no
H1A'' C1'' H1C'' 109.00 . . . no
N3 C4 H4 127.00 . . . no
C5 C4 H4 125.00 . . . no
C4 C5 H5 126.00 . . . no
N1 C5 H5 125.00 . . . 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
C1'B N1B C2B N3B -178.2(18) . . . . no
C5B N1B C2B N3B 0(2) . . . . no
C1'B N1B C5B C4B 178.9(17) . . . . no
C2B N1B C5B C4B 1(2) . . . . no
C1''B N3B C2B N1B -178.4(18) . . . . no
C4B N3B C2B N1B 0(2) . . . . no
C1''B N3B C4B C5B 179.0(18) . . . . no
C2B N3B C4B C5B 1(2) . . . . no
N3B C4B C5B N1B -1(2) . . . . no
C1' N1 C2 N3 -180.0(18) . . . . no
C5 N1 C2 N3 1(2) . . . . no
C1' N1 C5 C4 -179.4(18) . . . . no
C2 N1 C5 C4 0(2) . . . . no
C1'' N3 C2 N1 179.9(17) . . . . no
C4 N3 C2 N1 -1(2) . . . . no
C2 N3 C4 C5 1(2) . . . . no
C1'' N3 C4 C5 180.0(17) . . . . no
N3 C4 C5 N1 -1(2) . . . . no
####################################################################### 
# 
# 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_DiminFeCl4_300K
_database_code_depnum_ccdc_archive 'CCDC 1439863'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;

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

_chemical_name_common            
;
DimimFeCl4 (dimim=1,3-dimethylimidazolium)
;
_chemical_formula_sum            'C5 H9 Cl4 Fe N2'
_chemical_formula_moiety         'C5 H9 N2, Cl4 Fe'
_chemical_formula_weight         294.79

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

_space_group_crystal_system      Monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_symmetry_int_tables_number      4

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

_cell_length_a                   6.5434(2)
_cell_length_b                   14.0286(2)
_cell_length_c                   6.5314(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 89.921(1)
_cell_angle_gamma                90.0000
_cell_volume                     599.55(4)

_cell_formula_units_Z            2
_cell_measurement_temperature    300
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             294
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_type   none

_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission

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

_diffrn_ambient_temperature      300
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.61969
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_measurement_device_type  'three-circle diffractometer'
_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        10332
_pd_meas_2theta_range_min        1.10400
_pd_meas_2theta_range_max        63.09606
_pd_meas_2theta_range_inc        0.00600

_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 automatically determined points'

_pd_proc_ls_prof_wR_factor       0.061
_refine_ls_R_I_factor            0.071
_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     50
_refine_ls_number_restraints     33
_refine_ls_number_reflns         888
_refine_ls_goodness_of_fit_all   6.094

_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.082
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.228

_pd_proc_number_of_points        5999
_pd_proc_2theta_range_min        4.00600
_pd_proc_2theta_range_max        40.00000
_pd_proc_2theta_range_inc        0.00600

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe Uiso 0.2366(7) 0.35963 0.2652(4) 1.000 0.0742(9) . . . .
Cl1 Cl Uiso 0.1158(18) 0.2334(9) 0.4198(4) 1.000 0.0814(6) . . . .
Cl2 Cl Uiso 0.1951(11) 0.3617(12) -0.0539(4) 1.000 0.0814(6) . . . .
Cl3 Cl Uiso 0.1309(19) 0.4905(8) 0.4140(4) 1.000 0.0814(6) . . . .
Cl4 Cl Uiso 0.5722(7) 0.3522(11) 0.3336(4) 1.000 0.0814(6) . . . .
N1 N Uiso 0.384(3) 0.6492(9) 0.0546(4) 1.000 0.1022(12) . . . .
C2 C Uiso 0.426(3) 0.5927(10) -0.1017(4) 1.000 0.1022(12) . . . .
N3 N Uiso 0.615(3) 0.5580(9) -0.0759(4) 1.000 0.1022(12) . . . .
C4 C Uiso 0.690(3) 0.5930(11) 0.1014(4) 1.000 0.1022(12) . . . .
C5 C Uiso 0.551(3) 0.6507(11) 0.1759(4) 1.000 0.1022(12) . . . .
C1' C Uiso 0.193(3) 0.7033(10) 0.0759(4) 1.000 0.1022(12) . . . .
C1'' C Uiso 0.717(4) 0.4870(8) -0.2048(4) 1.000 0.1022(12) . . . .
H2 H Uiso 0.33480 0.58170 -0.20830 1.000 0.1022 . . . .
H4 H Uiso 0.81550 0.57570 0.15690 1.000 0.1022 . . . .
H5 H Uiso 0.57210 0.68530 0.29550 1.000 0.1022 . . . .
H1A' H Uiso 0.21730 0.77070 0.06960 1.000 0.1022 . . . .
H1B' H Uiso 0.10710 0.68480 -0.03660 1.000 0.1022 . . . .
H1C' H Uiso 0.12520 0.68820 0.20250 1.000 0.1022 . . . .
H1A'' H Uiso 0.72050 0.50980 -0.34330 1.000 0.1022 . . . .
H1B'' H Uiso 0.85290 0.47280 -0.15990 1.000 0.1022 . . . .
H1C'' H Uiso 0.63470 0.43020 -0.19820 1.000 0.1022 . . . .

#===============================================================================
# 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
Fe1 Cl3 2.189(10) . . no
Fe1 Cl1 2.186(11) . . no
Fe1 Cl2 2.102(4) . . no
Fe1 Cl4 2.244(6) . . no
N1 C1' 1.47(3) . . no
N1 C2 1.321(13) . . no
N1 C5 1.35(2) . . no
N3 C4 1.351(13) . . no
N3 C1'' 1.465(19) . . no
N3 C2 1.34(3) . . no
C4 C5 1.31(2) . . no
C1' H1A' 0.9600 . . no
C1' H1B' 0.9600 . . no
C1' H1C' 0.9600 . . no
C1'' H1A'' 0.9600 . . no
C1'' H1B'' 0.9600 . . no
C1'' H1C'' 0.9600 . . no
C2 H2 0.9300 . . no
C4 H4 0.9300 . . no
C5 H5 0.9300 . . 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
Cl2 Fe1 Cl4 109.0(3) . . . no
Cl3 Fe1 Cl4 105.0(5) . . . no
Cl1 Fe1 Cl2 115.0(5) . . . no
Cl1 Fe1 Cl3 111.1(4) . . . no
Cl1 Fe1 Cl4 102.9(5) . . . no
Cl2 Fe1 Cl3 112.8(5) . . . no
C1' N1 C5 128.7(9) . . . no
C2 N1 C5 107.2(16) . . . no
C1' N1 C2 124.0(13) . . . no
C1'' N3 C4 125.1(17) . . . no
C1'' N3 C2 126.5(12) . . . no
C2 N3 C4 108.2(12) . . . no
N1 C2 N3 108.2(12) . . . no
N3 C4 C5 106.9(15) . . . no
N1 C5 C4 109.5(10) . . . no
N1 C1' H1C' 111.00 . . . no
N1 C1' H1A' 111.00 . . . no
N1 C1' H1B' 107.00 . . . no
H1A' C1' H1C' 109.00 . . . no
H1B' C1' H1C' 109.00 . . . no
H1A' C1' H1B' 109.00 . . . no
H1A'' C1'' H1B'' 110.00 . . . no
H1A'' C1'' H1C'' 109.00 . . . no
N3 C1'' H1A'' 109.00 . . . no
N3 C1'' H1B'' 113.00 . . . no
N3 C1'' H1C'' 106.00 . . . no
H1B'' C1'' H1C'' 109.00 . . . no
N3 C2 H2 129.00 . . . no
N1 C2 H2 123.00 . . . no
N3 C4 H4 124.00 . . . no
C5 C4 H4 129.00 . . . no
C4 C5 H5 122.00 . . . 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
C1' N1 C2 N3 177.6(12) . . . . no
C5 N1 C2 N3 1.2(15) . . . . no
C1' N1 C5 C4 -178.9(13) . . . . no
C2 N1 C5 C4 -2.8(16) . . . . no
C1'' N3 C2 N1 175.1(12) . . . . no
C4 N3 C2 N1 0.8(16) . . . . no
C1'' N3 C4 C5 -176.9(13) . . . . no
C2 N3 C4 C5 -2.5(16) . . . . no
N3 C4 C5 N1 3.2(17) . . . . no

