#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:55:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179870 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/66/7016628.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_7016628
loop_
_publ_author_name
'Matouzenko, Galina S.'
'Jeanneau, Erwann'
'Yu Verat, Alexander'
'Bousseksou, Azzedine'
_publ_section_title
;
 Spin crossover and polymorphism in a family of
 1,2-bis(4-pyridyl)ethene-bridged binuclear iron(ii) complexes. A key
 role of structural distortions.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9608
_journal_page_last               9618
_journal_paper_doi               10.1039/c1dt10312a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H36 Fe2 N12 S4, 2(C H4 O)'
_chemical_formula_sum            'C42 H44 Fe2 N12 O2 S4'
_chemical_formula_weight         988.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.612(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3050(10)
_cell_length_b                   16.467(2)
_cell_length_c                   14.0430(10)
_cell_measurement_reflns_used    7944
_cell_measurement_temperature    290
_cell_measurement_theta_max      29.4874
_cell_measurement_theta_min      3.5546
_cell_volume                     2367.1(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      290
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21686
_diffrn_reflns_theta_full        26.300
_diffrn_reflns_theta_max         29.550
_diffrn_reflns_theta_min         3.562
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.687
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.141
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0006
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0001703
_refine_ls_shift/su_mean         0.0000110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.131E+04 0.218E+04 0.134E+04 570. 136.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2112
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.2112
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3130
_reflns_number_total             5911
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0942
_oxford_refine_ls_scale          3.04(4)
_oxford_reflns_number_all        5911
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c1dt10312a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7016628
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
C1 C 0.3164(5) 0.0977(3) 0.2045(3) 0.0636 1.0000 Uani .
C2 C 0.7248(5) 0.1666(3) 0.3106(3) 0.0651 1.0000 Uani .
C3 C 0.3597(5) 0.0739(3) 0.4863(4) 0.0677 1.0000 Uani .
C4 C 0.3619(6) 0.0255(4) 0.5655(5) 0.0817 1.0000 Uani .
C5 C 0.4501(7) 0.0430(4) 0.6437(4) 0.0911 1.0000 Uani .
C6 C 0.5289(7) 0.1084(4) 0.6418(4) 0.0879 1.0000 Uani .
C7 C 0.5207(5) 0.1566(3) 0.5591(3) 0.0692 1.0000 Uani .
C8 C 0.6078(6) 0.2285(4) 0.5505(4) 0.0872 1.0000 Uani .
C9 C 0.4535(7) 0.3442(4) 0.5273(5) 0.0919 1.0000 Uani .
C10 C 0.3117(6) 0.3297(3) 0.4943(3) 0.0675 1.0000 Uani .
C11 C 0.2173(8) 0.3668(4) 0.5420(4) 0.0920 1.0000 Uani .
C12 C 0.0870(8) 0.3556(4) 0.5078(5) 0.1011 1.0000 Uani .
C13 C 0.0545(7) 0.3069(4) 0.4303(6) 0.0984 1.0000 Uani .
C14 C 0.1543(6) 0.2723(3) 0.3867(4) 0.0749 1.0000 Uani .
C15 C 0.4885(7) 0.3022(3) 0.1663(4) 0.0856 1.0000 Uani .
C16 C 0.4998(7) 0.3588(3) 0.0964(4) 0.0857 1.0000 Uani .
C17 C 0.4684(5) 0.4389(3) 0.1116(3) 0.0611 1.0000 Uani .
C18 C 0.4219(5) 0.4552(3) 0.1972(4) 0.0694 1.0000 Uani .
C19 C 0.4124(5) 0.3946(3) 0.2633(3) 0.0664 1.0000 Uani .
C20 C 0.4815(5) 0.5046(3) 0.0431(3) 0.0639 1.0000 Uani .
C21 C 0.7681(8) 0.4225(5) 0.3364(6) 0.1196 1.0000 Uani .
N1 N 0.3222(5) 0.1471(3) 0.2625(3) 0.0746 1.0000 Uani .
N2 N 0.6204(5) 0.1796(3) 0.3257(4) 0.0801 1.0000 Uani .
N3 N 0.4377(4) 0.1387(2) 0.4824(3) 0.0590 1.0000 Uani .
N4 N 0.5427(4) 0.2897(3) 0.4842(3) 0.0716 1.0000 Uani .
N5 N 0.2811(4) 0.2832(2) 0.4180(3) 0.0616 1.0000 Uani .
N6 N 0.4455(4) 0.3186(2) 0.2497(3) 0.0633 1.0000 Uani .
Fe1 Fe 0.43974(7) 0.22201(4) 0.35937(4) 0.0560 1.0000 Uani .
S1 S 0.3125(2) 0.02540(11) 0.12682(11) 0.1027 1.0000 Uani .
S2 S 0.87083(18) 0.14799(19) 0.28827(15) 0.1300 1.0000 Uani .
O1 O 0.7281(8) 0.3983(5) 0.4183(5) 0.1936 1.0000 Uani .
H31 H 0.3009 0.0621 0.4314 0.0811 1.0000 Uiso R
H41 H 0.3047 -0.0187 0.5667 0.0980 1.0000 Uiso R
H51 H 0.4566 0.0103 0.6977 0.1088 1.0000 Uiso R
H61 H 0.5874 0.1218 0.6940 0.1060 1.0000 Uiso R
H81 H 0.6288 0.2529 0.6128 0.1049 1.0000 Uiso R
H82 H 0.6875 0.2111 0.5266 0.1051 1.0000 Uiso R
H91 H 0.4684 0.3376 0.5967 0.1101 1.0000 Uiso R
H92 H 0.4739 0.3995 0.5110 0.1102 1.0000 Uiso R
H111 H 0.2420 0.3985 0.5967 0.1099 1.0000 Uiso R
H121 H 0.0213 0.3811 0.5376 0.1210 1.0000 Uiso R
H131 H -0.0325 0.2982 0.4066 0.1180 1.0000 Uiso R
H141 H 0.1331 0.2399 0.3329 0.0902 1.0000 Uiso R
H151 H 0.5130 0.2494 0.1552 0.1028 1.0000 Uiso R
H161 H 0.5299 0.3429 0.0395 0.1027 1.0000 Uiso R
H181 H 0.3955 0.5079 0.2099 0.0831 1.0000 Uiso R
H191 H 0.3813 0.4081 0.3216 0.0802 1.0000 Uiso R
H201 H 0.4640 0.5572 0.0630 0.0770 1.0000 Uiso R
H4 H 0.6039 0.3199 0.4626 0.1070 1.0000 Uiso R
H211 H 0.8546 0.4469 0.3496 0.1790 1.0000 Uiso R
H213 H 0.7710 0.3760 0.2944 0.1790 1.0000 Uiso R
H212 H 0.7069 0.4621 0.3064 0.1791 1.0000 Uiso R
H1 H 0.7310 0.4289 0.4659 0.2901 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . C1 S1 . 177.1(5) yes
N2 . C2 S2 . 179.4(5) yes
C4 . C3 N3 . 122.9(5) yes
C4 . C3 H31 . 119.6 no
N3 . C3 H31 . 117.5 no
C3 . C4 C5 . 118.4(6) yes
C3 . C4 H41 . 121.1 no
C5 . C4 H41 . 120.5 no
C4 . C5 C6 . 119.7(5) yes
C4 . C5 H51 . 120.8 no
C6 . C5 H51 . 119.5 no
C5 . C6 C7 . 119.3(6) yes
C5 . C6 H61 . 121.1 no
C7 . C6 H61 . 119.6 no
C6 . C7 C8 . 122.3(5) yes
C6 . C7 N3 . 121.2(5) yes
C8 . C7 N3 . 116.4(4) yes
C7 . C8 N4 . 110.9(4) yes
C7 . C8 H81 . 109.3 no
N4 . C8 H81 . 108.9 no
C7 . C8 H82 . 109.6 no
N4 . C8 H82 . 109.0 no
H81 . C8 H82 . 109.1 no
C10 . C9 N4 . 114.2(5) yes
C10 . C9 H91 . 109.0 no
N4 . C9 H91 . 108.1 no
C10 . C9 H92 . 107.9 no
N4 . C9 H92 . 108.4 no
H91 . C9 H92 . 109.1 no
C9 . C10 C11 . 119.6(6) yes
C9 . C10 N5 . 118.3(5) yes
C11 . C10 N5 . 122.1(6) yes
C10 . C11 C12 . 118.7(6) yes
C10 . C11 H111 . 120.1 no
C12 . C11 H111 . 121.2 no
C11 . C12 C13 . 119.7(6) yes
C11 . C12 H121 . 120.4 no
C13 . C12 H121 . 119.9 no
C12 . C13 C14 . 118.1(7) yes
C12 . C13 H131 . 120.9 no
C14 . C13 H131 . 121.0 no
C13 . C14 N5 . 123.1(6) yes
C13 . C14 H141 . 118.6 no
N5 . C14 H141 . 118.2 no
C16 . C15 N6 . 124.0(5) yes
C16 . C15 H151 . 118.2 no
N6 . C15 H151 . 117.7 no
C15 . C16 C17 . 120.0(5) yes
C15 . C16 H161 . 119.4 no
C17 . C16 H161 . 120.7 no
C16 . C17 C18 . 115.7(4) yes
C16 . C17 C20 . 124.3(4) yes
C18 . C17 C20 . 120.0(4) yes
C17 . C18 C19 . 120.6(4) yes
C17 . C18 H181 . 119.3 no
C19 . C18 H181 . 120.1 no
C18 . C19 N6 . 123.6(4) yes
C18 . C19 H191 . 118.3 no
N6 . C19 H191 . 118.1 no
C17 . C20 C20 2_665 125.2(6) yes
C17 . C20 H201 . 116.9 no
C20 2_665 C20 H201 . 117.9 no
O1 . C21 H211 . 109.1 no
O1 . C21 H213 . 109.0 no
H211 . C21 H213 . 110.5 no
O1 . C21 H212 . 109.1 no
H211 . C21 H212 . 109.8 no
H213 . C21 H212 . 109.4 no
C1 . N1 Fe1 . 148.2(5) yes
C2 . N2 Fe1 . 170.9(5) yes
C3 . N3 C7 . 118.4(4) yes
C3 . N3 Fe1 . 125.9(3) yes
C7 . N3 Fe1 . 115.7(3) yes
C8 . N4 C9 . 114.7(5) yes
C8 . N4 Fe1 . 107.0(3) yes
C9 . N4 Fe1 . 111.4(4) yes
C8 . N4 H4 . 108.0 no
C9 . N4 H4 . 107.6 no
Fe1 . N4 H4 . 107.8 no
C14 . N5 C10 . 118.4(5) yes
C14 . N5 Fe1 . 124.2(4) yes
C10 . N5 Fe1 . 117.2(4) yes
C15 . N6 C19 . 116.0(4) yes
C15 . N6 Fe1 . 120.3(3) yes
C19 . N6 Fe1 . 123.6(3) yes
N3 . Fe1 N6 . 172.54(15) yes
N3 . Fe1 N5 . 85.18(14) yes
N6 . Fe1 N5 . 90.68(14) yes
N3 . Fe1 N4 . 75.11(15) yes
N6 . Fe1 N4 . 97.95(16) yes
N5 . Fe1 N4 . 77.33(16) yes
N3 . Fe1 N1 . 94.86(16) yes
N6 . Fe1 N1 . 91.77(16) yes
N5 . Fe1 N1 . 96.59(18) yes
N4 . Fe1 N1 . 168.54(16) yes
N3 . Fe1 N2 . 93.33(16) yes
N6 . Fe1 N2 . 89.26(16) yes
N5 . Fe1 N2 . 166.58(19) yes
N4 . Fe1 N2 . 89.38(19) yes
N1 . Fe1 N2 . 96.8(2) yes
C21 . O1 H1 . 121.8 no
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
C1 N1 . 1.148(6) yes
C1 S1 . 1.613(5) yes
C2 N2 . 1.140(7) yes
C2 S2 . 1.602(6) yes
C3 C4 . 1.366(7) yes
C3 N3 . 1.341(6) yes
C3 H31 . 0.944 no
C4 C5 . 1.373(9) yes
C4 H41 . 0.939 no
C5 C6 . 1.350(9) yes
C5 H51 . 0.927 no
C6 C7 . 1.402(7) yes
C6 H61 . 0.920 no
C7 C8 . 1.499(8) yes
C7 N3 . 1.329(6) yes
C8 N4 . 1.479(8) yes
C8 H81 . 0.965 no
C8 H82 . 0.965 no
C9 C10 . 1.500(9) yes
C9 N4 . 1.464(7) yes
C9 H91 . 0.976 no
C9 H92 . 0.968 no
C10 C11 . 1.386(7) yes
C10 N5 . 1.325(6) yes
C11 C12 . 1.385(10) yes
C11 H111 . 0.940 no
C12 C13 . 1.362(10) yes
C12 H121 . 0.936 no
C13 C14 . 1.380(8) yes
C13 H131 . 0.931 no
C14 N5 . 1.342(7) yes
C14 H141 . 0.930 no
C15 C16 . 1.368(7) yes
C15 N6 . 1.327(6) yes
C15 H151 . 0.925 no
C16 C17 . 1.381(7) yes
C16 H161 . 0.928 no
C17 C18 . 1.371(6) yes
C17 C20 . 1.464(6) yes
C18 C19 . 1.375(6) yes
C18 H181 . 0.933 no
C19 N6 . 1.316(6) yes
C19 H191 . 0.940 no
C20 C20 2_665 1.318(9) yes
C20 H201 . 0.934 no
C21 O1 . 1.326(9) yes
C21 H211 . 0.976 no
C21 H213 . 0.968 no
C21 H212 . 0.969 no
N1 Fe1 . 2.111(4) yes
N2 Fe1 . 2.093(5) yes
N3 Fe1 . 2.208(4) yes
N4 Fe1 . 2.239(4) yes
N4 H4 . 0.884 no
N5 Fe1 . 2.163(4) yes
N6 Fe1 . 2.219(4) yes
O1 H1 . 0.835 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N4 H4 O1 173 0.88 1.97 2.849(8) yes
