#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/01/2300120.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_2300120
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                72.260(10)
_cell_angle_beta                 80.940(10)
_cell_angle_gamma                67.330(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4460(10)
_cell_length_b                   9.1230(10)
_cell_length_c                   11.779(2)
_cell_measurement_temperature    23.0(10)
_cell_volume                     796.8(2)
_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 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0702
_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            11525
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.764
_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         0.652
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0365
_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)+(0.0502P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2190
_reflns_number_total             3210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            db5014.cif
_cod_data_source_block           LSLS-23K
_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        796.83(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2300120
_cod_database_fobs_code          2300120
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 0.86543(6) 0.21942(6) 0.79761(5) 0.01265(14) Uani d . 1 . .
S S1 0.33539(11) 0.23352(11) 1.00751(9) 0.0199(2) Uani d . 1 . .
S S2 0.74652(11) 0.13248(12) 0.44897(8) 0.0194(2) Uani d . 1 . .
S S3 0.87791(11) 0.71148(11) 0.59855(9) 0.0194(2) Uani d . 1 . .
S S4 1.29047(12) 0.39968(12) 0.63828(9) 0.0223(2) Uani d . 1 . .
N N1 0.6366(3) 0.2317(3) 0.8656(3) 0.0146(6) Uani d . 1 . .
N N2 0.8176(3) 0.1965(3) 0.6503(3) 0.0142(6) Uani d . 1 . .
N N3 0.8007(4) 0.4563(3) 0.7316(3) 0.0144(6) Uani d . 1 . .
N N4 1.0904(3) 0.2310(4) 0.7352(3) 0.0140(6) Uani d . 1 . .
N N5 0.9652(3) -0.0225(3) 0.8622(3) 0.0116(6) Uani d . 1 . .
N N6 1.0855(3) -0.2183(3) 1.0435(3) 0.0118(6) Uani d . 1 . .
C C1 0.5124(5) 0.2328(4) 0.9246(3) 0.0155(8) Uani d . 1 . .
C C2 0.7887(4) 0.1711(4) 0.5659(3) 0.0154(8) Uani d . 1 . .
C C3 0.6328(4) 0.5884(4) 0.7125(4) 0.0193(8) Uani d . 1 . .
H H3A 0.5622 0.5827 0.7859 0.023 Uiso calc R 1 . .
H H3B 0.5746 0.5782 0.6522 0.023 Uiso calc R 1 . .
C C4 0.6625(4) 0.7545(4) 0.6710(3) 0.0199(8) Uani d . 1 . .
H H4A 0.6554 0.7966 0.7387 0.024 Uiso calc R 1 . .
H H4B 0.5770 0.8355 0.6153 0.024 Uiso calc R 1 . .
C C5 0.9242(4) 0.5063(4) 0.6763(3) 0.0144(8) Uani d . 1 . .
C C6 1.0933(4) 0.3767(4) 0.6835(3) 0.0141(8) Uani d . 1 . .
C C7 1.3935(4) 0.1746(4) 0.6747(3) 0.0192(8) Uani d . 1 . .
H H7A 1.4224 0.1377 0.6025 0.023 Uiso calc R 1 . .
H H7B 1.4979 0.1386 0.7163 0.023 Uiso calc R 1 . .
C C8 1.2642(4) 0.1047(4) 0.7543(3) 0.0192(8) Uani d . 1 . .
H H8A 1.2696 0.0069 0.7349 0.023 Uiso calc R 1 . .
H H8B 1.2910 0.0742 0.8373 0.023 Uiso calc R 1 . .
C C9 1.0003(4) -0.1468(4) 0.8122(3) 0.0153(8) Uani d . 1 . .
H H9 0.9696 -0.1238 0.7345 0.018 Uiso calc R 1 . .
C C10 1.0814(4) -0.3082(4) 0.8754(3) 0.0158(8) Uani d . 1 . .
H H10 1.1088 -0.3936 0.8399 0.019 Uiso calc R 1 . .
C C11 1.1213(4) -0.3409(4) 0.9917(3) 0.0150(8) Uani d . 1 . .
H H11 1.1739 -0.4495 1.0352 0.018 Uiso calc R 1 . .
C C12 1.0140(4) -0.0674(4) 0.9744(3) 0.0113(7) 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 N3 . . 91.05(12) ?
N2 Fe1 N1 . . 91.93(12) ?
N3 Fe1 N1 . . 94.37(12) ?
N2 Fe1 N4 . . 92.51(12) ?
N3 Fe1 N4 . . 80.25(12) ?
N1 Fe1 N4 . . 173.08(11) ?
N2 Fe1 N6 . 2_757 173.76(12) ?
N3 Fe1 N6 . 2_757 94.98(11) ?
N1 Fe1 N6 . 2_757 86.04(11) ?
N4 Fe1 N6 . 2_757 90.08(11) ?
N2 Fe1 N5 . . 91.26(12) ?
N3 Fe1 N5 . . 171.88(12) ?
N1 Fe1 N5 . . 93.34(12) ?
N4 Fe1 N5 . . 91.86(12) ?
N6 Fe1 N5 2_757 . 82.98(11) ?
C5 S3 C4 . . 87.81(17) ?
C6 S4 C7 . . 88.96(17) ?
C1 N1 Fe1 . . 168.3(3) ?
C2 N2 Fe1 . . 175.0(3) ?
C5 N3 C3 . . 111.9(3) ?
C5 N3 Fe1 . . 115.5(2) ?
C3 N3 Fe1 . . 131.5(2) ?
C6 N4 C8 . . 112.4(3) ?
C6 N4 Fe1 . . 116.0(2) ?
C8 N4 Fe1 . . 130.7(2) ?
C12 N5 C9 . . 115.6(3) ?
C12 N5 Fe1 . . 112.5(2) ?
C9 N5 Fe1 . . 131.8(3) ?
C12 N6 C11 . . 115.4(3) ?
C12 N6 Fe1 . 2_757 112.7(2) ?
C11 N6 Fe1 . 2_757 131.8(2) ?
N1 C1 S1 . . 179.4(3) ?
N2 C2 S2 . . 178.8(3) ?
N3 C3 C4 . . 107.7(3) ?
N3 C3 H3A . . 110.2 ?
C4 C3 H3A . . 110.2 ?
N3 C3 H3B . . 110.2 ?
C4 C3 H3B . . 110.2 ?
H3A C3 H3B . . 108.5 ?
C3 C4 S3 . . 106.2(2) ?
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 . . 114.4(3) ?
N3 C5 S3 . . 119.8(3) ?
C6 C5 S3 . . 125.7(3) ?
N4 C6 C5 . . 113.5(3) ?
N4 C6 S4 . . 118.9(3) ?
C5 C6 S4 . . 127.5(3) ?
C8 C7 S4 . . 106.5(2) ?
C8 C7 H7A . . 110.4 ?
S4 C7 H7A . . 110.4 ?
C8 C7 H7B . . 110.4 ?
S4 C7 H7B . . 110.4 ?
H7A C7 H7B . . 108.6 ?
N4 C8 C7 . . 108.9(3) ?
N4 C8 H8A . . 109.9 ?
C7 C8 H8A . . 109.9 ?
N4 C8 H8B . . 109.9 ?
C7 C8 H8B . . 109.9 ?
H8A C8 H8B . . 108.3 ?
N5 C9 C10 . . 120.6(3) ?
N5 C9 H9 . . 119.7 ?
C10 C9 H9 . . 119.7 ?
C11 C10 C9 . . 119.1(3) ?
C11 C10 H10 . . 120.5 ?
C9 C10 H10 . . 120.5 ?
N6 C11 C10 . . 121.2(3) ?
N6 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
N6 C12 N5 . . 128.2(3) ?
N6 C12 C12 . 2_757 116.3(4) ?
N5 C12 C12 . 2_757 115.5(4) ?
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 . 1.930(3) ?
Fe1 N3 . 1.942(3) ?
Fe1 N1 . 1.947(3) ?
Fe1 N4 . 1.957(3) ?
Fe1 N6 2_757 1.975(3) ?
Fe1 N5 . 1.976(3) ?
S1 C1 . 1.651(4) ?
S2 C2 . 1.642(4) ?
S3 C5 . 1.732(4) ?
S3 C4 . 1.832(4) ?
S4 C6 . 1.738(3) ?
S4 C7 . 1.834(4) ?
N1 C1 . 1.162(5) ?
N2 C2 . 1.167(4) ?
N3 C5 . 1.301(4) ?
N3 C3 . 1.460(4) ?
N4 C6 . 1.290(4) ?
N4 C8 . 1.475(4) ?
N5 C12 . 1.340(4) ?
N5 C9 . 1.347(4) ?
N6 C12 . 1.324(4) ?
N6 C11 . 1.346(4) ?
N6 Fe1 2_757 1.975(3) ?
C3 C4 . 1.549(5) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.457(5) ?
C7 C8 . 1.526(5) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.380(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.378(5) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C12 2_757 1.454(6) ?
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 . . . . 162.3(13) ?
N3 Fe1 N1 C1 . . . . -106.5(13) ?
N4 Fe1 N1 C1 . . . . -67.7(19) ?
N6 Fe1 N1 C1 2_757 . . . -11.8(13) ?
N5 Fe1 N1 C1 . . . . 71.0(14) ?
N3 Fe1 N2 C2 . . . . -164(3) ?
N1 Fe1 N2 C2 . . . . -70(3) ?
N4 Fe1 N2 C2 . . . . 115(3) ?
N6 Fe1 N2 C2 2_757 . . . 1(4) ?
N5 Fe1 N2 C2 . . . . 23(3) ?
N2 Fe1 N3 C5 . . . . -89.1(3) ?
N1 Fe1 N3 C5 . . . . 178.9(2) ?
N4 Fe1 N3 C5 . . . . 3.2(2) ?
N6 Fe1 N3 C5 2_757 . . . 92.5(2) ?
N5 Fe1 N3 C5 . . . . 17.4(10) ?
N2 Fe1 N3 C3 . . . . 77.6(3) ?
N1 Fe1 N3 C3 . . . . -14.4(3) ?
N4 Fe1 N3 C3 . . . . 170.0(3) ?
N6 Fe1 N3 C3 2_757 . . . -100.8(3) ?
N5 Fe1 N3 C3 . . . . -175.9(7) ?
N2 Fe1 N4 C6 . . . . 90.6(2) ?
N3 Fe1 N4 C6 . . . . 0.0(2) ?
N1 Fe1 N4 C6 . . . . -39.3(11) ?
N6 Fe1 N4 C6 2_757 . . . -95.0(2) ?
N5 Fe1 N4 C6 . . . . -178.0(2) ?
N2 Fe1 N4 C8 . . . . -101.2(3) ?
N3 Fe1 N4 C8 . . . . 168.1(3) ?
N1 Fe1 N4 C8 . . . . 128.8(10) ?
N6 Fe1 N4 C8 2_757 . . . 73.1(3) ?
N5 Fe1 N4 C8 . . . . -9.9(3) ?
N2 Fe1 N5 C12 . . . . -177.5(2) ?
N3 Fe1 N5 C12 . . . . 76.1(9) ?
N1 Fe1 N5 C12 . . . . -85.5(2) ?
N4 Fe1 N5 C12 . . . . 90.0(2) ?
N6 Fe1 N5 C12 2_757 . . . 0.1(2) ?
N2 Fe1 N5 C9 . . . . 6.6(3) ?
N3 Fe1 N5 C9 . . . . -99.8(8) ?
N1 Fe1 N5 C9 . . . . 98.6(3) ?
N4 Fe1 N5 C9 . . . . -85.9(3) ?
N6 Fe1 N5 C9 2_757 . . . -175.8(3) ?
Fe1 N1 C1 S1 . . . . -15E1(4) ?
Fe1 N2 C2 S2 . . . . 23(18) ?
C5 N3 C3 C4 . . . . -19.6(4) ?
Fe1 N3 C3 C4 . . . . 173.2(2) ?
N3 C3 C4 S3 . . . . 26.6(3) ?
C5 S3 C4 C3 . . . . -21.1(3) ?
C3 N3 C5 C6 . . . . -175.0(3) ?
Fe1 N3 C5 C6 . . . . -5.6(4) ?
C3 N3 C5 S3 . . . . 3.0(4) ?
Fe1 N3 C5 S3 . . . . 172.34(16) ?
C4 S3 C5 N3 . . . . 11.8(3) ?
C4 S3 C5 C6 . . . . -170.5(3) ?
C8 N4 C6 C5 . . . . -173.1(3) ?
Fe1 N4 C6 C5 . . . . -2.9(4) ?
C8 N4 C6 S4 . . . . 3.7(4) ?
Fe1 N4 C6 S4 . . . . 173.96(15) ?
N3 C5 C6 N4 . . . . 5.6(4) ?
S3 C5 C6 N4 . . . . -172.3(2) ?
N3 C5 C6 S4 . . . . -170.9(2) ?
S3 C5 C6 S4 . . . . 11.3(5) ?
C7 S4 C6 N4 . . . . 8.4(3) ?
C7 S4 C6 C5 . . . . -175.2(3) ?
C6 S4 C7 C8 . . . . -16.7(3) ?
C6 N4 C8 C7 . . . . -17.0(4) ?
Fe1 N4 C8 C7 . . . . 174.6(2) ?
S4 C7 C8 N4 . . . . 21.7(3) ?
C12 N5 C9 C10 . . . . 0.0(5) ?
Fe1 N5 C9 C10 . . . . 175.8(2) ?
N5 C9 C10 C11 . . . . 2.0(5) ?
C12 N6 C11 C10 . . . . -1.4(5) ?
Fe1 N6 C11 C10 2_757 . . . -176.4(2) ?
C9 C10 C11 N6 . . . . -1.3(5) ?
C11 N6 C12 N5 . . . . 3.8(5) ?
Fe1 N6 C12 N5 2_757 . . . 179.8(3) ?
C11 N6 C12 C12 . . . 2_757 -175.5(3) ?
Fe1 N6 C12 C12 2_757 . . 2_757 0.4(5) ?
C9 N5 C12 N6 . . . . -3.2(5) ?
Fe1 N5 C12 N6 . . . . -179.8(3) ?
C9 N5 C12 C12 . . . 2_757 176.2(4) ?
Fe1 N5 C12 C12 . . . 2_757 -0.4(4) ?
