#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015974.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_7015974
loop_
_publ_author_name
'Abedi, Anita'
'Safari, Nasser'
'Amani, Vahid'
'Khavasi, Hamid Reza'
_publ_section_title
;
 Synthesis, characterization, mechanochromism and photochromism of
 [Fe(dm4bt)(3)][FeCl(4)](2) and [Fe(dm4bt)(3)][FeBr(4)](2), along with
 the investigation of steric influence on spin state.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6877
_journal_page_last               6885
_journal_paper_doi               10.1039/c0dt01508c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C24 H24 Cl8 Fe3 N6 S6'
_chemical_formula_weight         1040.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   12.6728(19)
_cell_length_b                   12.6728(19)
_cell_length_c                   42.174(7)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    120(2)
_cell_volume                     5865.7(16)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'X-Step32 1.07e (Stoe & Cie GmbH, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            5060
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  0.372
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+29.7417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                1473
_reflns_number_total             1515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01508c.txt
_cod_data_source_block           kh161-abs1
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7015974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z+1/2'
'-x+y, -x, z'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z-1/2'
'x-y, x, -z'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x-y+2/3, x+1/3, -z+1/3'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, x+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.6667 0.3333 0.0833 0.01399(19) Uani 1 6 d S . .
Fe2 Fe 1.0000 1.0000 0.094870(13) 0.02058(18) Uani 1 3 d S . .
C1 C 0.70789(18) 0.58900(18) 0.06962(5) 0.0164(4) Uani 1 1 d . . .
C2 C 0.7545(2) 0.69751(19) 0.05434(5) 0.0212(4) Uani 1 1 d . . .
H2 H 0.7384 0.7594 0.0595 0.025 Uiso 1 1 calc R . .
C3 C 0.81918(19) 0.55967(19) 0.03370(5) 0.0182(4) Uani 1 1 d . . .
C4 C 0.8793(2) 0.5031(2) 0.01552(5) 0.0246(5) Uani 1 1 d . . .
H4A H 0.9662 0.5527 0.0175 0.030 Uiso 1 1 calc R . .
H4B H 0.8570 0.4970 -0.0064 0.030 Uiso 1 1 calc R . .
H4C H 0.8535 0.4232 0.0238 0.030 Uiso 1 1 calc R . .
N1 N 0.74455(15) 0.50994(16) 0.05786(4) 0.0158(3) Uani 1 1 d . . .
Cl1 Cl 1.13935(6) 1.18140(5) 0.111798(14) 0.03033(19) Uani 1 1 d . . .
Cl2 Cl 1.0000 1.0000 0.04263(2) 0.0223(2) Uani 1 3 d S . .
S1 S 0.84766(5) 0.70297(5) 0.024205(13) 0.02358(17) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 N1 98.56(6) 17_654 18_554 ?
N1 Fe1 N1 98.56(6) 17_654 15_544 ?
N1 Fe1 N1 98.56(6) 18_554 15_544 ?
N1 Fe1 N1 173.18(9) 17_654 4_665 ?
N1 Fe1 N1 86.83(9) 18_554 4_665 ?
N1 Fe1 N1 76.40(9) 15_544 4_665 ?
N1 Fe1 N1 86.83(9) 17_654 2_655 ?
N1 Fe1 N1 76.40(9) 18_554 2_655 ?
N1 Fe1 N1 173.18(9) 15_544 2_655 ?
N1 Fe1 N1 98.56(6) 4_665 2_655 ?
N1 Fe1 N1 76.40(9) 17_654 . ?
N1 Fe1 N1 173.18(9) 18_554 . ?
N1 Fe1 N1 86.83(9) 15_544 . ?
N1 Fe1 N1 98.56(6) 4_665 . ?
N1 Fe1 N1 98.56(6) 2_655 . ?
Cl1 Fe2 Cl1 110.03(2) . 2_765 ?
Cl1 Fe2 Cl1 110.03(2) . 4_675 ?
Cl1 Fe2 Cl1 110.03(2) 2_765 4_675 ?
Cl1 Fe2 Cl2 108.91(2) . . ?
Cl1 Fe2 Cl2 108.91(2) 2_765 . ?
Cl1 Fe2 Cl2 108.91(2) 4_675 . ?
C2 C1 N1 115.34(17) . . ?
C2 C1 C1 127.32(12) . 17_654 ?
N1 C1 C1 117.34(11) . 17_654 ?
C1 C2 S1 109.60(16) . . ?
C1 C2 H2 125.2 . . ?
S1 C2 H2 125.2 . . ?
N1 C3 C4 125.77(19) . . ?
N1 C3 S1 114.12(16) . . ?
C4 C3 S1 120.09(15) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 N1 C1 110.48(17) . . ?
C3 N1 Fe1 135.06(14) . . ?
C1 N1 Fe1 114.45(13) . . ?
C2 S1 C3 90.45(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.2198(18) 17_654 ?
Fe1 N1 2.2199(18) 18_554 ?
Fe1 N1 2.2199(18) 15_544 ?
Fe1 N1 2.2199(18) 4_665 ?
Fe1 N1 2.2199(18) 2_655 ?
Fe1 N1 2.2199(18) . ?
Fe2 Cl1 2.2030(7) . ?
Fe2 Cl1 2.2030(7) 2_765 ?
Fe2 Cl1 2.2030(7) 4_675 ?
Fe2 Cl2 2.2032(11) . ?
C1 C2 1.357(3) . ?
C1 N1 1.390(3) . ?
C1 C1 1.469(4) 17_654 ?
C2 S1 1.712(2) . ?
C2 H2 0.9300 . ?
C3 N1 1.317(3) . ?
C3 C4 1.493(3) . ?
C3 S1 1.713(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
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
N1 C1 C2 S1 0.0(2) . . . . ?
C1 C1 C2 S1 179.1(2) 17_654 . . . ?
C4 C3 N1 C1 178.5(2) . . . . ?
S1 C3 N1 C1 -0.1(2) . . . . ?
C4 C3 N1 Fe1 -1.4(3) . . . . ?
S1 C3 N1 Fe1 179.98(11) . . . . ?
C2 C1 N1 C3 0.1(3) . . . . ?
C1 C1 N1 C3 -179.1(2) 17_654 . . . ?
C2 C1 N1 Fe1 -179.98(15) . . . . ?
C1 C1 N1 Fe1 0.8(3) 17_654 . . . ?
N1 Fe1 N1 C3 179.6(2) 17_654 . . . ?
N1 Fe1 N1 C3 -137.6(2) 18_554 . . . ?
N1 Fe1 N1 C3 80.0(2) 15_544 . . . ?
N1 Fe1 N1 C3 4.3(2) 4_665 . . . ?
N1 Fe1 N1 C3 -95.79(17) 2_655 . . . ?
N1 Fe1 N1 C1 -0.28(10) 17_654 . . . ?
N1 Fe1 N1 C1 42.50(13) 18_554 . . . ?
N1 Fe1 N1 C1 -99.88(15) 15_544 . . . ?
N1 Fe1 N1 C1 -175.60(13) 4_665 . . . ?
N1 Fe1 N1 C1 84.33(17) 2_655 . . . ?
C1 C2 S1 C3 -0.04(17) . . . . ?
N1 C3 S1 C2 0.10(18) . . . . ?
C4 C3 S1 C2 -178.63(19) . . . . ?
