#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:10:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179526 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/23/4342373.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_4342373
loop_
_publ_author_name
'Benmansour, Samia'
'Delgado, Esther'
'Gómez-García, Carlos J'
'Hernández, Diego'
'Hernández, Elisa'
'Martin, Avelino'
'Perles, Josefina'
'Zamora, Félix'
_publ_section_title
;
 Coordination Polymers Based on Diiron Tetrakis(dithiolato) Bridged by
 Alkali Metals, Electrical Bistability around Room Temperature, and Strong
 Antiferromagnetic Coupling.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2243
_journal_paper_doi               10.1021/ic502789v
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 Cl4 Fe1 S4, Li1 4(C4 H8 O1)'
_chemical_formula_sum            'C28 H36 Cl4 Fe Li O4 S4'
_chemical_formula_weight         769.4
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2013-10-10
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.408(3)
_cell_angle_beta                 94.859(5)
_cell_angle_gamma                107.592(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0978(6)
_cell_length_b                   13.1869(5)
_cell_length_c                   13.7014(9)
_cell_measurement_reflns_used    98
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     1689.04(18)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1732
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37190
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.002
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  1.069
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0773P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                3687
_reflns_number_total             7746
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502789v_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4342370--4342375.cif.'
_cod_original_cell_volume        1689.03(17)
_cod_database_code               4342373
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_calc_flag
C1 C 0.8080(5) 0.7742(5) 0.1166(5) 0.0358(14) Uani 1 d
C2 C 0.7189(6) 0.6571(5) 0.0831(5) 0.0397(15) Uani 1 d
C3 C 0.6189(6) 0.6366(6) 0.1358(5) 0.0483(17) Uani 1 d
H3 H 0.5608 0.5591 0.1134 0.058 Uiso 1 calc
C4 C 0.6073(6) 0.7339(6) 0.2224(5) 0.0455(16) Uani 1 d
H4 H 0.5398 0.7214 0.2571 0.055 Uiso 1 calc
C5 C 0.6942(6) 0.8474(6) 0.2567(5) 0.0417(15) Uani 1 d
C6 C 0.7965(5) 0.8708(5) 0.2055(5) 0.0370(14) Uani 1 d
C7 C 1.2799(5) 1.1001(5) 0.0543(4) 0.0308(13) Uani 1 d
C8 C 1.3833(5) 1.1124(5) 0.0054(5) 0.0364(14) Uani 1 d
C9 C 1.4875(6) 1.2186(6) 0.0437(5) 0.0418(15) Uani 1 d
H9 H 1.5555 1.2239 0.0085 0.05 Uiso 1 calc
C10 C 1.4896(6) 1.3182(6) 0.1360(5) 0.0452(16) Uani 1 d
H10 H 1.5583 1.3915 0.1628 0.054 Uiso 1 calc
C11 C 1.3878(6) 1.3068(5) 0.1877(5) 0.0385(15) Uani 1 d
C12 C 1.2826(5) 1.2004(5) 0.1508(4) 0.0323(13) Uani 1 d
C32 C 0.3877(7) 0.7291(6) 0.4649(5) 0.0559(19) Uani 1 d
H32A H 0.4399 0.8081 0.4752 0.067 Uiso 1 calc
H32B H 0.3818 0.67 0.3911 0.067 Uiso 1 calc
C33 C 0.4462(7) 0.7024(7) 0.5513(6) 0.063(2) Uani 1 d
H33A H 0.5405 0.7405 0.5726 0.075 Uiso 1 calc
H33B H 0.4214 0.6168 0.5254 0.075 Uiso 1 calc
C34 C 0.3857(7) 0.7575(7) 0.6457(6) 0.064(2) Uani 1 d
H34A H 0.3851 0.7221 0.6953 0.077 Uiso 1 calc
H34B H 0.4317 0.8436 0.6874 0.077 Uiso 1 calc
C35 C 0.2506(7) 0.7267(6) 0.5859(5) 0.0550(18) Uani 1 d
H35A H 0.1935 0.6493 0.5759 0.066 Uiso 1 calc
H35B H 0.2163 0.7868 0.6272 0.066 Uiso 1 calc
C42 C 0.0544(7) 0.4360(6) 0.2565(7) 0.067(2) Uani 1 d
H42A H 0.0844 0.4524 0.3319 0.08 Uiso 1 calc
H42B H 0.1088 0.401 0.2124 0.08 Uiso 1 calc
C43 C -0.0835(9) 0.3538(7) 0.2115(7) 0.086(3) Uani 1 d
H43A H -0.1307 0.3653 0.2692 0.103 Uiso 1 calc
H43B H -0.091 0.2708 0.1757 0.103 Uiso 1 calc
C44 C -0.1322(8) 0.3880(9) 0.1312(8) 0.107(3) Uani 1 d
H44A H -0.2189 0.3885 0.1354 0.129 Uiso 1 calc
H44B H -0.1361 0.3317 0.0567 0.129 Uiso 1 calc
C45 C -0.0400(8) 0.5094(7) 0.1600(7) 0.085(3) Uani 1 d
H45A H -0.0032 0.5089 0.0982 0.102 Uiso 1 calc
H45B H -0.0841 0.5657 0.1789 0.102 Uiso 1 calc
C52 C -0.0882(7) 0.6519(6) 0.4842(6) 0.062(2) Uani 1 d
H52A H -0.0517 0.6881 0.563 0.074 Uiso 1 calc
H52B H -0.0833 0.573 0.4491 0.074 Uiso 1 calc
C53 C -0.2267(7) 0.6433(7) 0.4613(6) 0.070(2) Uani 1 d
H53A H -0.2725 0.6244 0.5126 0.084 Uiso 1 calc
H53B H -0.2739 0.5838 0.3863 0.084 Uiso 1 calc
C54 C -0.2073(7) 0.7701(7) 0.4792(6) 0.066(2) Uani 1 d
H54A H -0.2823 0.771 0.4383 0.079 Uiso 1 calc
H54B H -0.1915 0.8248 0.5569 0.079 Uiso 1 calc
C55 C -0.0888(7) 0.8024(7) 0.4354(6) 0.068(2) Uani 1 d
H55A H -0.1146 0.7891 0.3604 0.082 Uiso 1 calc
H55B H -0.0335 0.8861 0.481 0.082 Uiso 1 calc
C62 C 0.1855(7) 0.9148(6) 0.3282(5) 0.0519(18) Uani 1 d
H62A H 0.191 0.9586 0.4064 0.062 Uiso 1 calc
H62B H 0.1072 0.91 0.2864 0.062 Uiso 1 calc
C63 C 0.3018(7) 0.9738(6) 0.2989(7) 0.069(2) Uani 1 d
H63A H 0.3787 1.0106 0.3589 0.083 Uiso 1 calc
H63B H 0.2904 1.0347 0.2809 0.083 Uiso 1 calc
C64 C 0.3129(7) 0.8713(6) 0.1977(6) 0.0594(19) Uani 1 d
H64A H 0.2721 0.8665 0.1297 0.071 Uiso 1 calc
H64B H 0.4032 0.8808 0.1986 0.071 Uiso 1 calc
C65 C 0.2419(9) 0.7639(7) 0.2104(7) 0.088(3) Uani 1 d
H65A H 0.1748 0.7054 0.1436 0.106 Uiso 1 calc
H65B H 0.3018 0.7274 0.2223 0.106 Uiso 1 calc
Cl1 Cl 0.73155(16) 0.53679(14) -0.02689(14) 0.0546(5) Uani 1 d
Cl2 Cl 0.67793(17) 0.96551(16) 0.36726(13) 0.0566(5) Uani 1 d
Cl3 Cl 1.38527(14) 0.98751(15) -0.10908(12) 0.0462(4) Uani 1 d
Cl4 Cl 1.39778(16) 1.43319(14) 0.30538(14) 0.0546(5) Uani 1 d
Fe1 Fe 1.01059(7) 0.99859(7) 0.11265(6) 0.0324(2) Uani 1 d
Li1 Li 0.1219(10) 0.7028(9) 0.3701(9) 0.046(3) Uani 1 d
O31 O 0.2594(4) 0.7235(4) 0.4818(3) 0.0533(12) Uani 1 d
O41 O 0.0600(4) 0.5428(4) 0.2523(4) 0.0550(12) Uani 1 d
O51 O -0.0203(4) 0.7257(4) 0.4385(4) 0.0521(12) Uani 1 d
O61 O 0.1848(4) 0.7981(4) 0.3009(4) 0.0530(12) Uani 1 d
S1 S 0.92947(14) 0.80072(13) 0.04777(12) 0.0362(4) Uani 1 d
S2 S 0.91083(14) 1.01593(13) 0.24922(12) 0.0374(4) Uani 1 d
S3 S 1.14310(13) 0.96571(12) 0.00020(11) 0.0321(4) Uani 1 d
S4 S 1.15535(14) 1.18454(13) 0.21758(12) 0.0369(4) Uani 1 d
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 0 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_3
C6 C1 C2 119.1(5) .
C6 C1 S1 119.7(4) .
C2 C1 S1 121.2(5) .
C3 C2 C1 121.0(6) .
C3 C2 Cl1 119.3(5) .
C1 C2 Cl1 119.7(5) .
C2 C3 C4 119.1(6) .
C5 C4 C3 120.5(6) .
C4 C5 C6 121.8(6) .
C4 C5 Cl2 118.8(5) .
C6 C5 Cl2 119.5(5) .
C1 C6 C5 118.5(5) .
C1 C6 S2 118.8(4) .
C5 C6 S2 122.6(5) .
C8 C7 C12 118.9(5) .
C8 C7 S3 122.4(4) .
C12 C7 S3 118.7(4) .
C9 C8 C7 122.8(5) .
C9 C8 Cl3 117.8(5) .
C7 C8 Cl3 119.3(4) .
C8 C9 C10 118.9(6) .
C9 C10 C11 119.1(6) .
C12 C11 C10 122.9(6) .
C12 C11 Cl4 120.0(5) .
C10 C11 Cl4 117.1(5) .
C11 C12 C7 117.4(5) .
C11 C12 S4 123.1(4) .
C7 C12 S4 119.5(4) .
O31 C32 C33 104.9(5) .
C32 C33 C34 101.4(5) .
C35 C34 C33 102.1(5) .
O31 C35 C34 106.5(6) .
O41 C42 C43 106.2(6) .
C42 C43 C44 103.3(6) .
C43 C44 C45 106.7(7) .
O41 C45 C44 106.9(7) .
O51 C52 C53 105.1(6) .
C52 C53 C54 101.3(6) .
C55 C54 C53 102.8(6) .
O51 C55 C54 106.6(6) .
O61 C62 C63 105.2(5) .
C62 C63 C64 103.8(6) .
C65 C64 C63 102.7(6) .
O61 C65 C64 109.5(6) .
S2 Fe1 S1 88.99(6) .
S2 Fe1 S3 164.39(7) .
S1 Fe1 S3 85.45(6) .
S2 Fe1 S4 89.66(6) .
S1 Fe1 S4 155.43(7) .
S3 Fe1 S4 89.37(6) .
S2 Fe1 S3 97.45(6) 2_775
S1 Fe1 S3 103.37(6) 2_775
S3 Fe1 S3 98.02(5) 2_775
S4 Fe1 S3 101.12(6) 2_775
O61 Li1 O41 103.6(5) .
O61 Li1 O31 111.5(6) .
O41 Li1 O31 109.7(5) .
O61 Li1 O51 116.5(6) .
O41 Li1 O51 108.1(5) .
O31 Li1 O51 107.2(5) .
C35 O31 C32 109.8(5) .
C35 O31 Li1 127.4(5) .
C32 O31 Li1 122.6(5) .
C42 O41 C45 107.0(5) .
C42 O41 Li1 128.8(5) .
C45 O41 Li1 118.8(5) .
C52 O51 C55 108.9(5) .
C52 O51 Li1 123.4(5) .
C55 O51 Li1 126.9(5) .
C65 O61 C62 107.6(5) .
C65 O61 Li1 124.5(5) .
C62 O61 Li1 127.9(5) .
C1 S1 Fe1 104.8(2) .
C6 S2 Fe1 104.5(2) .
C7 S3 Fe1 106.35(19) .
C7 S3 Fe1 102.06(18) 2_775
Fe1 S3 Fe1 81.98(5) 2_775
C12 S4 Fe1 105.92(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.402(8) .
C1 C2 1.410(8) .
C1 S1 1.741(6) .
C2 C3 1.393(8) .
C2 Cl1 1.732(6) .
C3 C4 1.392(8) .
C4 C5 1.364(9) .
C5 C6 1.406(8) .
C5 Cl2 1.738(6) .
C6 S2 1.757(6) .
C7 C8 1.379(8) .
C7 C12 1.422(7) .
C7 S3 1.759(5) .
C8 C9 1.373(8) .
C8 Cl3 1.751(6) .
C9 C10 1.388(8) .
C10 C11 1.386(8) .
C11 C12 1.382(8) .
C11 Cl4 1.740(6) .
C12 S4 1.753(6) .
C32 O31 1.446(7) .
C32 C33 1.516(9) .
C33 C34 1.523(9) .
C34 C35 1.495(9) .
C35 O31 1.421(7) .
C42 O41 1.415(7) .
C42 C43 1.478(10) .
C43 C44 1.470(12) .
C44 C45 1.478(11) .
C45 O41 1.425(8) .
C52 O51 1.430(8) .
C52 C53 1.503(9) .
C53 C54 1.529(10) .
C54 C55 1.508(9) .
C55 O51 1.448(8) .
C62 O61 1.423(7) .
C62 C63 1.474(9) .
C63 C64 1.531(9) .
C64 C65 1.485(9) .
C65 O61 1.409(8) .
Fe1 S2 2.2203(17) .
Fe1 S1 2.2219(17) .
Fe1 S3 2.2230(16) .
Fe1 S4 2.2304(17) .
Fe1 S3 2.4823(16) 2_775
Li1 O61 1.879(12) .
Li1 O41 1.911(11) .
Li1 O31 1.937(11) .
Li1 O51 1.941(11) .
S3 Fe1 2.4823(16) 2_775
