#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:14:42 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347179.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_4347179
loop_
_publ_author_name
'Hogue, Ross W.'
'Feltham, Humphrey L. C.'
'Miller, Reece G.'
'Brooker, Sally'
_publ_section_title
;
 Spin Crossover in Dinuclear N4S2 Iron(II) Thioether-Triazole Complexes:
 Access to [HS-HS], [HS-LS], and [LS-LS] States.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4152
_journal_page_last               4165
_journal_paper_doi               10.1021/acs.inorgchem.5b02851
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C44 H42 Fe2 N10 S4'
_chemical_formula_weight         950.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.9212(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8987(2)
_cell_length_b                   27.4992(4)
_cell_length_c                   14.3082(2)
_cell_measurement_reflns_used    48712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6520
_cell_measurement_theta_min      3.6180
_cell_volume                     5917.55(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.670
_diffrn_reflns_theta_min         2.963
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.79744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
;
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0671P)²+16.7787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6982
_reflns_number_total             7974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02851_si_001.cif
_cod_data_source_block           RWH369_2_squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5917.52(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347179
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.44917(2) 0.83376(2) 0.59437(2) 0.01141(9) Uani 1 1 d . . .
C1 C 0.27285(15) 0.83648(8) 0.63514(17) 0.0214(4) Uani 1 1 d . . .
H1 H 0.3006 0.8108 0.6786 0.026 Uiso 1 1 calc R U .
C2 C 0.19145(16) 0.85434(9) 0.63787(19) 0.0285(5) Uani 1 1 d . . .
H2 H 0.1641 0.8408 0.6819 0.034 Uiso 1 1 calc R U .
C3 C 0.15160(17) 0.89176(10) 0.5759(2) 0.0338(6) Uani 1 1 d . . .
H3 H 0.0974 0.9053 0.5782 0.041 Uiso 1 1 calc R U .
C4 C 0.19119(16) 0.90945(9) 0.5102(2) 0.0315(5) Uani 1 1 d . . .
H4 H 0.1638 0.9349 0.4658 0.038 Uiso 1 1 calc R U .
C5 C 0.27171(15) 0.88980(8) 0.50946(17) 0.0222(4) Uani 1 1 d . . .
C6 C 0.31260(16) 0.90645(8) 0.43411(17) 0.0252(5) Uani 1 1 d . . .
H6A H 0.2909 0.9397 0.4125 0.030 Uiso 1 1 calc R U .
H6B H 0.2916 0.8849 0.3757 0.030 Uiso 1 1 calc R U .
C7 C 0.45922(15) 0.95500(8) 0.56656(16) 0.0217(4) Uani 1 1 d . . .
H7A H 0.5111 0.9732 0.5610 0.026 Uiso 1 1 calc R U .
H7B H 0.4085 0.9778 0.5517 0.026 Uiso 1 1 calc R U .
C8 C 0.47996(13) 0.93738(7) 0.67012(14) 0.0139(4) Uani 1 1 d . . .
C9 C 0.5000 1.01996(10) 0.7500 0.0179(5) Uani 1 2 d S T P
C10 C 0.58061(16) 1.04405(8) 0.78757(18) 0.0243(4) Uani 1 1 d . . .
H10 H 0.6348 1.0265 0.8124 0.029 Uiso 1 1 calc R U .
C11 C 0.5797(2) 1.09476(9) 0.78778(19) 0.0311(6) Uani 1 1 d . . .
H11 H 0.6337 1.1123 0.8139 0.037 Uiso 1 1 calc R U .
C12 C 0.5000 1.11949(12) 0.7500 0.0319(8) Uani 1 2 d S T P
H12 H 0.5000 1.1540 0.7500 0.038 Uiso 1 2 calc R U P
C13 C 0.64000(14) 0.84204(8) 0.59535(16) 0.0202(4) Uani 1 1 d . . .
H13 H 0.6438 0.8621 0.6507 0.024 Uiso 1 1 calc R U .
C14 C 0.71452(15) 0.83715(9) 0.56624(19) 0.0262(5) Uani 1 1 d . . .
H14 H 0.7684 0.8533 0.6010 0.031 Uiso 1 1 calc R U .
C15 C 0.70868(16) 0.80816(9) 0.48511(19) 0.0289(5) Uani 1 1 d . . .
H15 H 0.7585 0.8045 0.4628 0.035 Uiso 1 1 calc R U .
C16 C 0.62984(17) 0.78474(8) 0.43719(18) 0.0259(5) Uani 1 1 d . . .
H16 H 0.6251 0.7643 0.3822 0.031 Uiso 1 1 calc R U .
C17 C 0.55713(15) 0.79136(8) 0.47007(15) 0.0195(4) Uani 1 1 d . . .
C18 C 0.46895(17) 0.76887(10) 0.41329(17) 0.0272(5) Uani 1 1 d . . .
H18A H 0.4801 0.7365 0.3894 0.033 Uiso 1 1 calc R U .
H18B H 0.4404 0.7893 0.3545 0.033 Uiso 1 1 calc R U .
C19 C 0.44286(16) 0.71320(8) 0.56658(16) 0.0213(4) Uani 1 1 d . . .
H19A H 0.3989 0.6869 0.5607 0.026 Uiso 1 1 calc R U .
H19B H 0.4933 0.6995 0.5490 0.026 Uiso 1 1 calc R U .
C20 C 0.47530(13) 0.73081(7) 0.67004(14) 0.0140(4) Uani 1 1 d . . .
C21 C 0.5000 0.64823(10) 0.7500 0.0178(5) Uani 1 2 d S T P
C22 C 0.4323(2) 0.62384(10) 0.7700(3) 0.0413(7) Uani 1 1 d . . .
H22 H 0.3862 0.6412 0.7841 0.050 Uiso 1 1 calc R U .
C23 C 0.4325(2) 0.57315(10) 0.7691(3) 0.0503(8) Uani 1 1 d . . .
H23 H 0.3858 0.5557 0.7818 0.060 Uiso 1 1 calc R U .
C24 C 0.5000 0.54831(13) 0.7500 0.0390(9) Uani 1 2 d S T P
H24 H 0.5000 0.5138 0.7500 0.047 Uiso 1 2 calc R U P
N1 N 0.31332(11) 0.85427(6) 0.57336(13) 0.0174(3) Uani 1 1 d . . .
N2 N 0.48762(10) 0.89181(6) 0.69867(11) 0.0118(3) Uani 1 1 d . . .
N3 N 0.5000 0.96731(8) 0.7500 0.0140(4) Uani 1 2 d S T P
N4 N 0.56216(11) 0.81957(6) 0.54858(13) 0.0161(3) Uani 1 1 d . . .
N5 N 0.48339(10) 0.77643(6) 0.69861(11) 0.0122(3) Uani 1 1 d . . .
N6 N 0.5000 0.70110(8) 0.7500 0.0157(4) Uani 1 2 d S T P
S1 S 0.43232(4) 0.90720(2) 0.47598(4) 0.02025(12) Uani 1 1 d . . .
S2 S 0.39193(3) 0.76158(2) 0.48102(4) 0.01813(12) 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
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N5 Fe1 N2 96.57(6) . .
N5 Fe1 N4 91.74(6) . .
N2 Fe1 N4 105.79(7) . .
N5 Fe1 N1 108.06(7) . .
N2 Fe1 N1 87.07(6) . .
N4 Fe1 N1 155.21(7) . .
N5 Fe1 S2 79.90(4) . .
N2 Fe1 S2 173.51(4) . .
N4 Fe1 S2 79.88(5) . .
N1 Fe1 S2 88.85(5) . .
N5 Fe1 S1 171.43(5) . .
N2 Fe1 S1 79.62(4) . .
N4 Fe1 S1 82.02(5) . .
N1 Fe1 S1 79.56(5) . .
S2 Fe1 S1 104.595(19) . .
N1 C1 C2 122.4(2) . .
C3 C2 C1 118.9(2) . .
C2 C3 C4 119.2(2) . .
C3 C4 C5 119.5(2) . .
N1 C5 C4 121.6(2) . .
N1 C5 C6 118.34(19) . .
C4 C5 C6 120.1(2) . .
C5 C6 S1 114.97(16) . .
C8 C7 S1 113.78(15) . .
N2 C8 N3 110.11(17) . .
N2 C8 C7 126.05(18) . .
N3 C8 C7 123.69(18) . .
C10 C9 C10 122.9(3) 6_657 .
C10 C9 N3 118.53(14) 6_657 .
C10 C9 N3 118.54(14) . .
C9 C10 C11 118.0(2) . .
C12 C11 C10 120.0(2) . .
C11 C12 C11 121.1(3) 6_657 .
N4 C13 C14 122.9(2) . .
C13 C14 C15 118.4(2) . .
C16 C15 C14 119.3(2) . .
C15 C16 C17 119.4(2) . .
N4 C17 C16 121.7(2) . .
N4 C17 C18 118.67(19) . .
C16 C17 C18 119.5(2) . .
C17 C18 S2 115.56(15) . .
C20 C19 S2 111.68(14) . .
N5 C20 N6 109.92(17) . .
N5 C20 C19 126.19(18) . .
N6 C20 C19 123.89(18) . .
C22 C21 C22 121.6(3) . 6_657
C22 C21 N6 119.21(16) . .
C22 C21 N6 119.21(16) 6_657 .
C21 C22 C23 118.8(3) . .
C24 C23 C22 120.3(3) . .
C23 C24 C23 120.3(3) . 6_657
C1 N1 C5 118.26(19) . .
C1 N1 Fe1 119.00(15) . .
C5 N1 Fe1 122.03(15) . .
C8 N2 N2 107.14(11) . 6_657
C8 N2 Fe1 121.34(13) . .
N2 N2 Fe1 131.04(5) 6_657 .
C8 N3 C8 105.5(2) 6_657 .
C8 N3 C9 127.25(11) 6_657 .
C8 N3 C9 127.25(11) . .
C17 N4 C13 118.30(18) . .
C17 N4 Fe1 122.17(14) . .
C13 N4 Fe1 119.38(14) . .
C20 N5 N5 107.11(11) . 6_657
C20 N5 Fe1 121.04(13) . .
N5 N5 Fe1 131.85(4) 6_657 .
C20 N6 C20 105.9(2) 6_657 .
C20 N6 C21 127.04(11) 6_657 .
C20 N6 C21 127.04(11) . .
C7 S1 C6 103.11(11) . .
C7 S1 Fe1 98.54(7) . .
C6 S1 Fe1 94.74(8) . .
C18 S2 C19 102.25(12) . .
C18 S2 Fe1 95.24(8) . .
C19 S2 Fe1 98.83(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 2.1166(16) .
Fe1 N2 2.1348(16) .
Fe1 N4 2.1382(17) .
Fe1 N1 2.1569(17) .
Fe1 S2 2.5379(6) .
Fe1 S1 2.5932(6) .
C1 N1 1.343(3) .
C1 C2 1.396(3) .
C2 C3 1.372(4) .
C3 C4 1.378(4) .
C4 C5 1.393(3) .
C5 N1 1.355(3) .
C5 C6 1.500(3) .
C6 S1 1.801(2) .
C7 C8 1.491(3) .
C7 S1 1.797(2) .
C8 N2 1.311(2) .
C8 N3 1.360(2) .
C9 C10 1.387(3) 6_657
C9 C10 1.387(3) .
C9 N3 1.448(3) .
C10 C11 1.394(3) .
C11 C12 1.384(3) .
C12 C11 1.384(3) 6_657
C13 N4 1.350(3) .
C13 C14 1.384(3) .
C14 C15 1.386(4) .
C15 C16 1.378(4) .
C16 C17 1.394(3) .
C17 N4 1.346(3) .
C17 C18 1.506(3) .
C18 S2 1.802(2) .
C19 C20 1.482(3) .
C19 S2 1.812(2) .
C20 N5 1.313(2) .
C20 N6 1.356(2) .
C21 C22 1.374(3) .
C21 C22 1.374(3) 6_657
C21 N6 1.454(3) .
C22 C23 1.394(4) .
C23 C24 1.372(4) .
C24 C23 1.372(4) 6_657
N2 N2 1.392(3) 6_657
N3 C8 1.360(2) 6_657
N5 N5 1.392(3) 6_657
N6 C20 1.356(2) 6_657
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_4
N1 C1 C2 C3 -0.7(3) . .
C1 C2 C3 C4 2.4(4) . .
C2 C3 C4 C5 -1.4(4) . .
C3 C4 C5 N1 -1.4(4) . .
C3 C4 C5 C6 176.1(2) . .
N1 C5 C6 S1 -35.6(3) . .
C4 C5 C6 S1 146.81(19) . .
S1 C7 C8 N2 6.5(3) . .
S1 C7 C8 N3 -178.41(13) . .
C10 C9 C10 C11 0.43(16) 6_657 .
N3 C9 C10 C11 -179.57(16) . .
C9 C10 C11 C12 -0.9(3) . .
C10 C11 C12 C11 0.44(16) . 6_657
N4 C13 C14 C15 0.4(3) . .
C13 C14 C15 C16 -0.9(3) . .
C14 C15 C16 C17 1.2(3) . .
C15 C16 C17 N4 -1.0(3) . .
C15 C16 C17 C18 175.4(2) . .
N4 C17 C18 S2 -23.7(3) . .
C16 C17 C18 S2 159.79(18) . .
S2 C19 C20 N5 -12.4(3) . .
S2 C19 C20 N6 166.54(13) . .
C22 C21 C22 C23 -0.5(3) 6_657 .
N6 C21 C22 C23 179.5(3) . .
C21 C22 C23 C24 0.9(5) . .
C22 C23 C24 C23 -0.5(3) . 6_657
C2 C1 N1 C5 -2.1(3) . .
C2 C1 N1 Fe1 168.43(16) . .
C4 C5 N1 C1 3.2(3) . .
C6 C5 N1 C1 -174.40(19) . .
C4 C5 N1 Fe1 -167.09(17) . .
C6 C5 N1 Fe1 15.4(3) . .
N3 C8 N2 N2 0.9(2) . 6_657
C7 C8 N2 N2 176.6(2) . 6_657
N3 C8 N2 Fe1 173.77(9) . .
C7 C8 N2 Fe1 -10.6(3) . .
N2 C8 N3 C8 -0.37(9) . 6_657
C7 C8 N3 C8 -176.2(2) . 6_657
N2 C8 N3 C9 179.63(9) . .
C7 C8 N3 C9 3.8(2) . .
C10 C9 N3 C8 -111.91(15) 6_657 6_657
C10 C9 N3 C8 68.09(15) . 6_657
C10 C9 N3 C8 68.09(15) 6_657 .
C10 C9 N3 C8 -111.91(15) . .
C16 C17 N4 C13 0.5(3) . .
C18 C17 N4 C13 -175.94(19) . .
C16 C17 N4 Fe1 176.00(16) . .
C18 C17 N4 Fe1 -0.4(3) . .
C14 C13 N4 C17 -0.2(3) . .
C14 C13 N4 Fe1 -175.86(16) . .
N6 C20 N5 N5 1.3(2) . 6_657
C19 C20 N5 N5 -179.6(2) . 6_657
N6 C20 N5 Fe1 -179.11(9) . .
C19 C20 N5 Fe1 0.0(3) . .
N5 C20 N6 C20 -0.54(9) . 6_657
C19 C20 N6 C20 -179.7(2) . 6_657
N5 C20 N6 C21 179.46(9) . .
C19 C20 N6 C21 0.3(2) . .
C22 C21 N6 C20 78.1(2) . 6_657
C22 C21 N6 C20 -101.9(2) 6_657 6_657
C22 C21 N6 C20 -101.9(2) . .
C22 C21 N6 C20 78.1(2) 6_657 .
C8 C7 S1 C6 96.76(17) . .
C8 C7 S1 Fe1 -0.18(17) . .
C5 C6 S1 C7 -67.80(18) . .
C5 C6 S1 Fe1 32.12(17) . .
C17 C18 S2 C19 -70.9(2) . .
C17 C18 S2 Fe1 29.33(19) . .
C20 C19 S2 C18 112.35(17) . .
C20 C19 S2 Fe1 14.98(16) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.013 814 268 ' '
2 0.500 0.500 -0.097 814 268 ' '
3 0.736 0.281 0.241 51 38 ' '
4 0.264 0.281 0.259 51 37 ' '
5 0.236 0.781 0.241 51 38 ' '
6 0.764 0.781 0.259 51 37 ' '
7 0.764 0.219 0.759 51 38 ' '
8 0.236 0.219 0.741 52 38 ' '
9 0.264 0.719 0.759 51 38 ' '
10 0.736 0.719 0.741 52 38 ' '
