#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/01/2300121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300121
loop_
_publ_author_name
'Trzop, Elzbieta'
'Buron-Le Cointe, Marylise'
'Cailleau, Hervé'
'Toupet, Loïc'
'Molnar, Gabor'
'Bousseksou, Azzedine'
'Gaspar, Ana B.'
'Real, José Antonio'
'Collet, Eric'
_publ_section_title
;
 Structural investigation of the photoinduced spin conversion in the
 dinuclear compound {[Fe(bt)(NCS)₂]₂(bpym)}: toward controlled
 multi-stepped molecular switches
;
_journal_coeditor_code           DB5014
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              158
_journal_page_last               164
_journal_paper_doi               10.1107/S002188980605028X
_journal_volume                  40
_journal_year                    2007
_chemical_formula_sum            'C24 H22 Fe2 N12 S8'
_chemical_formula_weight         846.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.903(7)
_cell_angle_beta                 80.057(7)
_cell_angle_gamma                66.911(8)
_cell_formula_units_Z            1
_cell_length_a                   8.6103(7)
_cell_length_b                   9.2628(8)
_cell_length_c                   11.9305(9)
_cell_measurement_temperature    180.0(10)
_cell_volume                     834.84(13)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.26'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.2453
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11132
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.619
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.619
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                1201
_reflns_number_total             3353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            db5014.cif
_cod_data_source_block           HSLS-180K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2019-10-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H11 Fe N6 S4'
_cod_original_formula_weight         423.36
_cod_original_formula_units_Z            2
_cod_original_cell_volume        834.84(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2300121
_cod_database_fobs_code          2300121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.84717(9) 0.22412(8) 0.79538(5) 0.0362(2) Uani d . 1 . .
S S1 0.32617(18) 0.23333(16) 1.01340(12) 0.0620(4) Uani d . 1 . .
S S2 0.74416(17) 0.12773(17) 0.44816(11) 0.0570(4) Uani d . 1 . .
S S3 0.87992(18) 0.71048(15) 0.60031(10) 0.0514(4) Uani d . 1 . .
S S4 1.27526(18) 0.40990(17) 0.63954(11) 0.0591(4) Uani d . 1 . .
N N1 0.6159(6) 0.2454(4) 0.8694(3) 0.0473(12) Uani d . 1 . .
N N2 0.8072(5) 0.1896(4) 0.6479(3) 0.0453(12) Uani d . 1 . .
N N3 0.7915(5) 0.4687(4) 0.7322(3) 0.0379(10) Uani d . 1 . .
N N4 1.0837(4) 0.2388(5) 0.7332(3) 0.0342(10) Uani d . 1 . .
N N5 0.9682(4) -0.0249(4) 0.8633(3) 0.0281(9) Uani d . 1 . .
N N6 1.0951(4) -0.2155(4) 1.0378(3) 0.0297(9) Uani d . 1 . .
C C1 0.4943(7) 0.2407(5) 0.9301(4) 0.0396(13) Uani d . 1 . .
C C2 0.7818(6) 0.1653(5) 0.5640(4) 0.0393(14) Uani d . 1 . .
C C3 0.6329(6) 0.6033(6) 0.7114(4) 0.0587(15) Uani d . 1 . .
H H3A 0.5612 0.6045 0.7837 0.070 Uiso calc R 1 . .
H H3B 0.5749 0.5920 0.6535 0.070 Uiso calc R 1 . .
C C4 0.6666(6) 0.7633(6) 0.6667(4) 0.0537(14) Uani d . 1 . .
H H4A 0.6560 0.8108 0.7313 0.064 Uiso calc R 1 . .
H H4B 0.5868 0.8404 0.6093 0.064 Uiso calc R 1 . .
C C5 0.9170(6) 0.5124(5) 0.6778(3) 0.0329(11) Uani d . 1 . .
C C6 1.0801(6) 0.3840(6) 0.6856(4) 0.0349(12) Uani d . 1 . .
C C7 1.3822(6) 0.1915(5) 0.6746(4) 0.0519(14) Uani d . 1 . .
H H7A 1.4189 0.1541 0.6031 0.062 Uiso calc R 1 . .
H H7B 1.4807 0.1598 0.7180 0.062 Uiso calc R 1 . .
C C8 1.2566(7) 0.1193(6) 0.7482(4) 0.0538(15) Uani d . 1 . .
H H8A 1.2667 0.0241 0.7246 0.065 Uiso calc R 1 . .
H H8B 1.2808 0.0861 0.8303 0.065 Uiso calc R 1 . .
C C9 1.0060(6) -0.1466(6) 0.8132(4) 0.0389(12) Uani d . 1 . .
H H9 0.9740 -0.1243 0.7376 0.047 Uiso calc R 1 . .
C C10 1.0915(6) -0.3046(6) 0.8708(4) 0.0425(13) Uani d . 1 . .
H H10 1.1200 -0.3883 0.8342 0.051 Uiso calc R 1 . .
C C11 1.1340(6) -0.3360(5) 0.9850(4) 0.0374(12) Uani d . 1 . .
H H11 1.1905 -0.4422 1.0255 0.045 Uiso calc R 1 . .
C C12 1.0167(5) -0.0651(5) 0.9721(4) 0.0248(10) Uani d . 1 . .
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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Fe1 N1 . . 94.95(15) ?
N2 Fe1 N3 . . 95.51(14) ?
N1 Fe1 N3 . . 94.78(16) ?
N2 Fe1 N4 . . 94.00(14) ?
N1 Fe1 N4 . . 168.52(15) ?
N3 Fe1 N4 . . 77.20(16) ?
N2 Fe1 N5 . . 91.56(15) ?
N1 Fe1 N5 . . 98.33(14) ?
N3 Fe1 N5 . . 164.51(14) ?
N4 Fe1 N5 . . 88.59(14) ?
N2 Fe1 N6 . 2_757 169.79(15) ?
N1 Fe1 N6 . 2_757 85.36(14) ?
N3 Fe1 N6 . 2_757 94.63(13) ?
N4 Fe1 N6 . 2_757 87.10(12) ?
N5 Fe1 N6 . 2_757 78.31(14) ?
C5 S3 C4 . . 88.4(2) ?
C6 S4 C7 . . 89.6(2) ?
C1 N1 Fe1 . . 168.4(4) ?
C2 N2 Fe1 . . 177.6(4) ?
C5 N3 C3 . . 110.5(4) ?
C5 N3 Fe1 . . 115.8(3) ?
C3 N3 Fe1 . . 131.9(3) ?
C6 N4 C8 . . 112.7(4) ?
C6 N4 Fe1 . . 114.2(3) ?
C8 N4 Fe1 . . 132.4(3) ?
C12 N5 C9 . . 116.3(4) ?
C12 N5 Fe1 . . 114.1(3) ?
C9 N5 Fe1 . . 129.6(3) ?
C12 N6 C11 . . 115.6(4) ?
C12 N6 Fe1 . 2_757 114.6(3) ?
C11 N6 Fe1 . 2_757 129.6(3) ?
N1 C1 S1 . . 179.6(4) ?
N2 C2 S2 . . 178.6(4) ?
N3 C3 C4 . . 109.5(4) ?
N3 C3 H3A . . 109.8 ?
C4 C3 H3A . . 109.8 ?
N3 C3 H3B . . 109.8 ?
C4 C3 H3B . . 109.8 ?
H3A C3 H3B . . 108.2 ?
C3 C4 S3 . . 105.9(3) ?
C3 C4 H4A . . 110.5 ?
S3 C4 H4A . . 110.5 ?
C3 C4 H4B . . 110.5 ?
S3 C4 H4B . . 110.5 ?
H4A C4 H4B . . 108.7 ?
N3 C5 C6 . . 115.1(4) ?
N3 C5 S3 . . 120.1(4) ?
C6 C5 S3 . . 124.8(4) ?
N4 C6 C5 . . 117.1(4) ?
N4 C6 S4 . . 117.5(4) ?
C5 C6 S4 . . 125.4(4) ?
C8 C7 S4 . . 106.9(3) ?
C8 C7 H7A . . 110.3 ?
S4 C7 H7A . . 110.3 ?
C8 C7 H7B . . 110.3 ?
S4 C7 H7B . . 110.3 ?
H7A C7 H7B . . 108.6 ?
N4 C8 C7 . . 110.1(4) ?
N4 C8 H8A . . 109.6 ?
C7 C8 H8A . . 109.6 ?
N4 C8 H8B . . 109.6 ?
C7 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.2 ?
N5 C9 C10 . . 121.6(4) ?
N5 C9 H9 . . 119.2 ?
C10 C9 H9 . . 119.2 ?
C9 C10 C11 . . 118.3(4) ?
C9 C10 H10 . . 120.8 ?
C11 C10 H10 . . 120.8 ?
N6 C11 C10 . . 121.1(4) ?
N6 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
N5 C12 N6 . . 127.0(3) ?
N5 C12 C12 . 2_757 117.9(5) ?
N6 C12 C12 . 2_757 115.1(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N2 . 1.985(4) ?
Fe1 N1 . 1.993(4) ?
Fe1 N3 . 2.049(4) ?
Fe1 N4 . 2.086(3) ?
Fe1 N5 . 2.091(4) ?
Fe1 N6 2_757 2.106(3) ?
S1 C1 . 1.622(5) ?
S2 C2 . 1.631(6) ?
S3 C5 . 1.723(5) ?
S3 C4 . 1.806(5) ?
S4 C6 . 1.762(5) ?
S4 C7 . 1.814(5) ?
N1 C1 . 1.173(5) ?
N2 C2 . 1.161(5) ?
N3 C5 . 1.303(5) ?
N3 C3 . 1.443(5) ?
N4 C6 . 1.287(5) ?
N4 C8 . 1.468(5) ?
N5 C12 . 1.334(5) ?
N5 C9 . 1.332(5) ?
N6 C12 . 1.347(5) ?
N6 C11 . 1.342(5) ?
N6 Fe1 2_757 2.106(3) ?
C3 C4 . 1.543(6) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.437(6) ?
C7 C8 . 1.511(6) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.376(6) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.390(6) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C12 2_757 1.454(7) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Fe1 N1 C1 . . . . 135.8(18) ?
N3 Fe1 N1 C1 . . . . -128.2(18) ?
N4 Fe1 N1 C1 . . . . -83(2) ?
N5 Fe1 N1 C1 . . . . 43.5(18) ?
N6 Fe1 N1 C1 2_757 . . . -33.9(18) ?
N1 Fe1 N2 C2 . . . . -51(9) ?
N3 Fe1 N2 C2 . . . . -146(9) ?
N4 Fe1 N2 C2 . . . . 136(9) ?
N5 Fe1 N2 C2 . . . . 48(9) ?
N6 Fe1 N2 C2 2_757 . . . 40(10) ?
N2 Fe1 N3 C5 . . . . -87.0(3) ?
N1 Fe1 N3 C5 . . . . 177.6(3) ?
N4 Fe1 N3 C5 . . . . 5.9(3) ?
N5 Fe1 N3 C5 . . . . 29.8(7) ?
N6 Fe1 N3 C5 2_757 . . . 91.8(3) ?
N2 Fe1 N3 C3 . . . . 76.3(4) ?
N1 Fe1 N3 C3 . . . . -19.2(4) ?
N4 Fe1 N3 C3 . . . . 169.1(4) ?
N5 Fe1 N3 C3 . . . . -166.9(5) ?
N6 Fe1 N3 C3 2_757 . . . -104.9(4) ?
N2 Fe1 N4 C6 . . . . 93.0(3) ?
N1 Fe1 N4 C6 . . . . -48.1(9) ?
N3 Fe1 N4 C6 . . . . -1.7(3) ?
N5 Fe1 N4 C6 . . . . -175.5(3) ?
N6 Fe1 N4 C6 2_757 . . . -97.1(3) ?
N2 Fe1 N4 C8 . . . . -97.4(4) ?
N1 Fe1 N4 C8 . . . . 121.4(8) ?
N3 Fe1 N4 C8 . . . . 167.8(4) ?
N5 Fe1 N4 C8 . . . . -6.0(4) ?
N6 Fe1 N4 C8 2_757 . . . 72.4(4) ?
N2 Fe1 N5 C12 . . . . -177.6(3) ?
N1 Fe1 N5 C12 . . . . -82.4(3) ?
N3 Fe1 N5 C12 . . . . 65.1(6) ?
N4 Fe1 N5 C12 . . . . 88.4(3) ?
N6 Fe1 N5 C12 2_757 . . . 1.1(3) ?
N2 Fe1 N5 C9 . . . . 3.9(4) ?
N1 Fe1 N5 C9 . . . . 99.1(4) ?
N3 Fe1 N5 C9 . . . . -113.4(6) ?
N4 Fe1 N5 C9 . . . . -90.1(4) ?
N6 Fe1 N5 C9 2_757 . . . -177.4(4) ?
Fe1 N1 C1 S1 . . . . -10E1(8) ?
Fe1 N2 C2 S2 . . . . 0E1(3) ?
C5 N3 C3 C4 . . . . -18.0(5) ?
Fe1 N3 C3 C4 . . . . 178.0(3) ?
N3 C3 C4 S3 . . . . 24.7(4) ?
C5 S3 C4 C3 . . . . -19.2(3) ?
C3 N3 C5 C6 . . . . -175.6(4) ?
Fe1 N3 C5 C6 . . . . -8.8(4) ?
C3 N3 C5 S3 . . . . 2.6(5) ?
Fe1 N3 C5 S3 . . . . 169.43(19) ?
C4 S3 C5 N3 . . . . 11.0(4) ?
C4 S3 C5 C6 . . . . -171.0(4) ?
C8 N4 C6 C5 . . . . -173.9(4) ?
Fe1 N4 C6 C5 . . . . -2.3(4) ?
C8 N4 C6 S4 . . . . 4.2(5) ?
Fe1 N4 C6 S4 . . . . 175.78(18) ?
N3 C5 C6 N4 . . . . 7.4(5) ?
S3 C5 C6 N4 . . . . -170.7(3) ?
N3 C5 C6 S4 . . . . -170.5(3) ?
S3 C5 C6 S4 . . . . 11.4(5) ?
C7 S4 C6 N4 . . . . 6.4(3) ?
C7 S4 C6 C5 . . . . -175.7(4) ?
C6 S4 C7 C8 . . . . -14.0(3) ?
C6 N4 C8 C7 . . . . -15.3(5) ?
Fe1 N4 C8 C7 . . . . 175.0(3) ?
S4 C7 C8 N4 . . . . 18.9(5) ?
C12 N5 C9 C10 . . . . -0.4(6) ?
Fe1 N5 C9 C10 . . . . 178.0(3) ?
N5 C9 C10 C11 . . . . 1.8(7) ?
C12 N6 C11 C10 . . . . -1.4(6) ?
Fe1 N6 C11 C10 2_757 . . . -176.7(3) ?
C9 C10 C11 N6 . . . . -0.9(6) ?
C9 N5 C12 N6 . . . . -2.1(6) ?
Fe1 N5 C12 N6 . . . . 179.1(3) ?
C9 N5 C12 C12 . . . 2_757 177.7(4) ?
Fe1 N5 C12 C12 . . . 2_757 -1.0(5) ?
C11 N6 C12 N5 . . . . 3.0(6) ?
Fe1 N6 C12 N5 2_757 . . . 179.1(3) ?
C11 N6 C12 C12 . . . 2_757 -176.8(4) ?
Fe1 N6 C12 C12 2_757 . . 2_757 -0.8(5) ?
