#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:38:02 +0100 (jue 24 de mar de 2016) $
#$Revision: 179539 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500803.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_4500803
loop_
_publ_author_name
'Bäcker, Tobias'
'Breunig, Oliver'
'Valldor, Martin'
'Merz, Klaus'
'Vasylyeva, Vera'
'Mudring, Anja-Verena'
_publ_section_title
;
 In-Situ Crystal Growth and Properties of the Magnetic Ionic Liquid
 [C2mim][FeCl4]
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2564
_journal_paper_doi               10.1021/cg200326n
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C6 H11 Cl4 Fe N2'
_chemical_formula_weight         308.82
_chemical_name_common
'1-ethyl-3-methylimidazolium tetrachloroferrat(III)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.841(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4124(19)
_cell_length_b                   14.645(3)
_cell_length_c                   12.444(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1317.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3335
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.919
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          1.989
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1968P)²+0.0282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.3296
_reflns_number_gt                1079
_reflns_number_total             2045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200326n_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        1317.1(6)
_cod_database_code               4500803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1 N -0.1990(14) -0.0808(7) 0.1573(10) 0.056(3) Uani 1 1 d .
N2 N 0.0299(14) 0.0147(8) 0.2709(11) 0.061(3) Uani 1 1 d .
C4 C -0.0812(19) 0.0333(11) 0.3047(15) 0.069(4) Uani 1 1 d .
H4 H -0.0609 0.0781 0.3662 0.06(4) Uiso 1 1 d R
C1 C -0.318(2) -0.1597(11) 0.0699(18) 0.083(5) Uani 1 1 d .
H1A H -0.2962 -0.1759 0.0068 0.4(3) Uiso 1 1 d R
H1B H -0.2911 -0.2111 0.1282 2(2) Uiso 1 1 d R
H1C H -0.4452 -0.1424 0.0172 0.10(6) Uiso 1 1 d R
C2 C -0.0453(19) -0.0545(11) 0.1809(15) 0.069(4) Uani 1 1 d .
H2 H 0.0011 -0.0802 0.1406 0.13(7) Uiso 1 1 d R
C3 C -0.2251(19) -0.0246(10) 0.2315(15) 0.064(4) Uani 1 1 d .
H3 H -0.3242 -0.0264 0.2311 0.19(10) Uiso 1 1 d R
C5 C 0.1984(19) 0.0675(12) 0.3208(16) 0.076(4) Uani 1 1 d .
H5A H 0.2595 0.0359 0.2919 0.12(7) Uiso 1 1 d R
H5B H 0.1626 0.1275 0.2779 0.25(14) Uiso 1 1 d R
C6 C 0.3324(19) 0.0762(12) 0.4789(16) 0.074(4) Uani 1 1 d .
H6A H 0.3542 0.0176 0.5216 0.28(17) Uiso 1 1 d R
H6B H 0.4473 0.1008 0.5087 0.05(3) Uiso 1 1 d R
H6C H 0.2807 0.1168 0.5064 0.10(5) Uiso 1 1 d R
Fe Fe 0.2197(2) -0.26012(13) 0.52488(18) 0.0519(8) Uani 1 1 d .
Cl3 Cl 0.3004(5) -0.4019(3) 0.6087(4) 0.0739(13) Uani 1 1 d .
Cl1 Cl -0.0641(5) -0.2365(3) 0.4485(4) 0.0684(12) Uani 1 1 d .
Cl4 Cl 0.2101(5) -0.2471(3) 0.3444(4) 0.0714(12) Uani 1 1 d .
Cl2 Cl 0.4188(5) -0.1587(3) 0.6813(4) 0.0761(13) Uani 1 1 d .
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
N1 0.055(7) 0.070(8) 0.040(6) 0.000(5) 0.029(5) -0.004(6)
N2 0.047(7) 0.085(9) 0.059(7) 0.001(7) 0.037(6) -0.002(6)
C4 0.061(9) 0.089(12) 0.073(10) -0.017(9) 0.051(8) -0.011(8)
C1 0.067(10) 0.096(13) 0.079(11) -0.031(9) 0.044(9) -0.031(9)
C2 0.046(8) 0.111(13) 0.050(8) 0.016(8) 0.030(7) 0.016(8)
C3 0.058(9) 0.081(11) 0.072(9) -0.006(8) 0.050(8) 0.003(7)
C5 0.056(9) 0.094(13) 0.079(11) 0.016(9) 0.043(9) -0.005(8)
C6 0.051(9) 0.093(12) 0.082(11) -0.001(9) 0.044(9) 0.005(8)
Fe 0.0395(11) 0.0777(16) 0.0405(11) 0.0008(9) 0.0265(9) 0.0022(9)
Cl3 0.074(2) 0.075(3) 0.085(3) 0.014(2) 0.056(2) 0.0104(19)
Cl1 0.0422(18) 0.105(3) 0.056(2) -0.0081(18) 0.0307(16) 0.0039(17)
Cl4 0.068(2) 0.109(3) 0.047(2) 0.0118(18) 0.0418(19) 0.015(2)
Cl2 0.061(2) 0.106(3) 0.066(2) -0.020(2) 0.042(2) -0.024(2)
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'
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'
N N 0.0061 0.0033 '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
C2 N1 C3 108.3(12)
C2 N1 C1 126.0(13)
C3 N1 C1 125.7(12)
C2 N2 C4 108.0(12)
C2 N2 C5 126.5(12)
C4 N2 C5 125.4(13)
C3 C4 N2 107.5(13)
N2 C2 N1 108.8(13)
C4 C3 N1 107.3(12)
N2 C5 C6 111.2(12)
Cl4 Fe Cl2 107.46(16)
Cl4 Fe Cl1 107.39(15)
Cl2 Fe Cl1 112.59(16)
Cl4 Fe Cl3 109.76(16)
Cl2 Fe Cl3 111.95(16)
Cl1 Fe Cl3 107.59(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.336(16)
N1 C3 1.372(16)
N1 C1 1.487(17)
N2 C2 1.329(18)
N2 C4 1.382(15)
N2 C5 1.495(16)
C4 C3 1.342(19)
C5 C6 1.52(2)
Fe Cl4 2.197(4)
Fe Cl2 2.198(4)
Fe Cl1 2.215(4)
Fe Cl3 2.227(4)
