#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:10:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180028 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/22/7032258.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_7032258
loop_
_publ_author_name
'Scott, Hayley S.'
'Gartshore, Christopher J.'
'Guo, Si-Xuan'
'Moubaraki, Boujemaa'
'Bond, Alan M.'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Ferrocene-appended ligands for use in spin crossover-redox
 "hybrid" complexes of iron(ii) and cobalt(ii).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15212
_journal_page_last               15220
_journal_paper_doi               10.1039/c4dt02126f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C36 H28 Fe3 N10 S2'
_chemical_formula_weight         832.35
_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                113.84(3)
_cell_angle_beta                 92.39(3)
_cell_angle_gamma                108.15(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9400(16)
_cell_length_b                   10.660(2)
_cell_length_c                   11.810(2)
_cell_measurement_temperature    100(2)
_cell_volume                     852.5(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27273
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             424
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0467P)²+1.4064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3388
_reflns_number_total             3764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02126f2.cif
_cod_data_source_block           p1bar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7032258--7032260.cif.
;
_cod_original_cell_volume        852.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe1 Fe 1.0000 0.5000 0.0000 0.01362(12) Uani 1 2 d S
S1 S 1.37888(10) 0.80579(12) 0.39409(7) 0.0489(3) Uani 1 1 d .
N1 N 1.1285(3) 0.5728(2) 0.1860(2) 0.0201(4) Uani 1 1 d .
C1 C 1.2314(3) 0.6703(3) 0.2733(2) 0.0202(5) Uani 1 1 d .
Fe2 Fe 1.03043(5) 1.20625(4) 0.35923(3) 0.01679(11) Uani 1 1 d .
N2 N 0.7373(3) 0.3975(2) 0.04234(19) 0.0157(4) Uani 1 1 d .
C2 C 0.6537(3) 0.2547(3) 0.0129(2) 0.0207(5) Uani 1 1 d .
H2 H 0.7040 0.1860 -0.0378 0.025 Uiso 1 1 calc R
N3 N 0.8969(3) 0.6797(2) 0.07821(19) 0.0157(4) Uani 1 1 d .
C3 C 0.4962(3) 0.2035(3) 0.0540(3) 0.0236(5) Uani 1 1 d .
H3 H 0.4384 0.1014 0.0299 0.028 Uiso 1 1 calc R
N4 N 0.9515(3) 0.8196(2) 0.10395(19) 0.0166(4) Uani 1 1 d .
C4 C 0.4256(3) 0.3034(3) 0.1303(3) 0.0243(5) Uani 1 1 d .
H4 H 0.3201 0.2711 0.1612 0.029 Uiso 1 1 calc R
N5 N 0.8397(3) 0.8743(2) 0.17546(18) 0.0144(4) Uani 1 1 d .
C5 C 0.5096(3) 0.4517(3) 0.1617(2) 0.0206(5) Uani 1 1 d .
H5 H 0.4634 0.5225 0.2144 0.025 Uiso 1 1 calc R
C6 C 0.6635(3) 0.4935(3) 0.1135(2) 0.0151(4) Uani 1 1 d .
C7 C 0.7520(3) 0.6450(3) 0.1328(2) 0.0145(4) Uani 1 1 d .
C8 C 0.7143(3) 0.7697(3) 0.1954(2) 0.0150(4) Uani 1 1 d .
H8 H 0.6211 0.7803 0.2423 0.018 Uiso 1 1 calc R
C9 C 0.8549(3) 1.0221(2) 0.2146(2) 0.0153(4) Uani 1 1 d .
C10 C 0.7574(3) 1.0933(3) 0.3017(2) 0.0199(5) Uani 1 1 d .
H10 H 0.6785 1.0534 0.3468 0.024 Uiso 1 1 calc R
C11 C 0.8021(4) 1.2366(3) 0.3075(3) 0.0250(5) Uani 1 1 d .
H11 H 0.7569 1.3094 0.3576 0.030 Uiso 1 1 calc R
C12 C 0.9251(4) 1.2524(3) 0.2262(3) 0.0246(5) Uani 1 1 d .
H12 H 0.9766 1.3377 0.2134 0.030 Uiso 1 1 calc R
C13 C 0.9587(3) 1.1184(3) 0.1667(2) 0.0189(5) Uani 1 1 d .
H13 H 1.0349 1.0977 0.1072 0.023 Uiso 1 1 calc R
C14 C 1.2597(4) 1.3836(3) 0.4656(3) 0.0336(7) Uani 1 1 d .
H14 H 1.3084 1.4701 0.4541 0.040 Uiso 1 1 calc R
C15 C 1.3019(4) 1.2545(4) 0.4093(3) 0.0325(6) Uani 1 1 d .
H15 H 1.3843 1.2399 0.3536 0.039 Uiso 1 1 calc R
C16 C 1.2004(4) 1.1510(4) 0.4503(3) 0.0326(6) Uani 1 1 d .
H16 H 1.2026 1.0552 0.4270 0.039 Uiso 1 1 calc R
C17 C 1.0944(4) 1.2168(3) 0.5331(3) 0.0320(6) Uani 1 1 d .
H17 H 1.0135 1.1722 0.5746 0.038 Uiso 1 1 calc R
C18 C 1.1305(4) 1.3601(3) 0.5429(3) 0.0339(7) Uani 1 1 d .
H18 H 1.0783 1.4283 0.5919 0.041 Uiso 1 1 calc R
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'
Fe Fe 0.3463 0.8444 '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
N1 Fe1 N1 180.0 . 2_765
N1 Fe1 N3 86.07(9) . .
N1 Fe1 N3 93.93(9) 2_765 .
N1 Fe1 N3 93.93(9) . 2_765
N1 Fe1 N3 86.07(9) 2_765 2_765
N3 Fe1 N3 180.0 . 2_765
N1 Fe1 N2 90.53(9) . .
N1 Fe1 N2 89.47(9) 2_765 .
N3 Fe1 N2 76.16(8) . .
N3 Fe1 N2 103.84(8) 2_765 .
N1 Fe1 N2 89.47(9) . 2_765
N1 Fe1 N2 90.53(9) 2_765 2_765
N3 Fe1 N2 103.84(8) . 2_765
N3 Fe1 N2 76.16(8) 2_765 2_765
N2 Fe1 N2 180.00(11) . 2_765
C1 N1 Fe1 145.8(2) . .
N1 C1 S1 178.8(2) . .
C9 Fe2 C17 122.36(11) . .
C9 Fe2 C12 68.34(10) . .
C17 Fe2 C12 158.03(13) . .
C9 Fe2 C18 156.34(11) . .
C17 Fe2 C18 40.56(13) . .
C12 Fe2 C18 122.03(13) . .
C9 Fe2 C11 68.18(10) . .
C17 Fe2 C11 121.67(13) . .
C12 Fe2 C11 40.53(12) . .
C18 Fe2 C11 104.96(13) . .
C9 Fe2 C10 40.98(10) . .
C17 Fe2 C10 105.73(12) . .
C12 Fe2 C10 68.85(11) . .
C18 Fe2 C10 119.09(12) . .
C11 Fe2 C10 40.77(10) . .
C9 Fe2 C13 40.94(9) . .
C17 Fe2 C13 159.11(12) . .
C12 Fe2 C13 40.87(10) . .
C18 Fe2 C13 159.74(12) . .
C11 Fe2 C13 68.69(11) . .
C10 Fe2 C13 69.44(11) . .
C9 Fe2 C14 162.16(12) . .
C17 Fe2 C14 68.38(13) . .
C12 Fe2 C14 107.17(12) . .
C18 Fe2 C14 40.88(13) . .
C11 Fe2 C14 120.41(13) . .
C10 Fe2 C14 155.29(12) . .
C13 Fe2 C14 124.46(12) . .
C9 Fe2 C16 109.51(12) . .
C17 Fe2 C16 40.80(13) . .
C12 Fe2 C16 159.50(13) . .
C18 Fe2 C16 68.49(14) . .
C11 Fe2 C16 159.31(12) . .
C10 Fe2 C16 123.85(12) . .
C13 Fe2 C16 124.01(12) . .
C14 Fe2 C16 68.28(13) . .
C9 Fe2 C15 126.45(12) . .
C17 Fe2 C15 68.20(13) . .
C12 Fe2 C15 123.28(12) . .
C18 Fe2 C15 68.33(14) . .
C11 Fe2 C15 157.25(12) . .
C10 Fe2 C15 161.65(12) . .
C13 Fe2 C15 109.69(12) . .
C14 Fe2 C15 40.45(13) . .
C16 Fe2 C15 40.42(12) . .
C2 N2 C6 118.1(2) . .
C2 N2 Fe1 127.19(17) . .
C6 N2 Fe1 114.53(15) . .
N2 C2 C3 122.5(2) . .
N2 C2 H2 118.8 . .
C3 C2 H2 118.8 . .
N4 N3 C7 109.87(19) . .
N4 N3 Fe1 137.05(15) . .
C7 N3 Fe1 112.12(15) . .
C4 C3 C2 118.8(2) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
N3 N4 N5 106.06(18) . .
C3 C4 C5 119.7(2) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N4 N5 C8 111.60(19) . .
N4 N5 C9 120.91(19) . .
C8 N5 C9 127.4(2) . .
C4 C5 C6 117.9(2) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
N2 C6 C5 122.9(2) . .
N2 C6 C7 115.3(2) . .
C5 C6 C7 121.7(2) . .
N3 C7 C8 108.1(2) . .
N3 C7 C6 119.8(2) . .
C8 C7 C6 132.0(2) . .
N5 C8 C7 104.38(19) . .
N5 C8 H8 127.8 . .
C7 C8 H8 127.8 . .
N5 C9 C13 125.4(2) . .
N5 C9 C10 124.5(2) . .
C13 C9 C10 109.9(2) . .
N5 C9 Fe2 129.01(17) . .
C13 C9 Fe2 70.54(14) . .
C10 C9 Fe2 70.42(14) . .
C9 C10 C11 106.3(2) . .
C9 C10 Fe2 68.59(14) . .
C11 C10 Fe2 69.58(15) . .
C9 C10 H10 126.9 . .
C11 C10 H10 126.9 . .
Fe2 C10 H10 126.5 . .
C12 C11 C10 108.9(2) . .
C12 C11 Fe2 69.60(15) . .
C10 C11 Fe2 69.65(15) . .
C12 C11 H11 125.6 . .
C10 C11 H11 125.6 . .
Fe2 C11 H11 126.8 . .
C11 C12 C13 108.6(2) . .
C11 C12 Fe2 69.87(16) . .
C13 C12 Fe2 69.82(14) . .
C11 C12 H12 125.7 . .
C13 C12 H12 125.7 . .
Fe2 C12 H12 126.2 . .
C9 C13 C12 106.3(2) . .
C9 C13 Fe2 68.52(14) . .
C12 C13 Fe2 69.30(15) . .
C9 C13 H13 126.8 . .
C12 C13 H13 126.8 . .
Fe2 C13 H13 126.9 . .
C15 C14 C18 107.8(3) . .
C15 C14 Fe2 69.84(17) . .
C18 C14 Fe2 69.41(16) . .
C15 C14 H14 126.1 . .
C18 C14 H14 126.1 . .
Fe2 C14 H14 126.2 . .
C16 C15 C14 108.5(3) . .
C16 C15 Fe2 69.75(17) . .
C14 C15 Fe2 69.72(17) . .
C16 C15 H15 125.7 . .
C14 C15 H15 125.7 . .
Fe2 C15 H15 126.4 . .
C15 C16 C17 107.6(3) . .
C15 C16 Fe2 69.83(17) . .
C17 C16 Fe2 69.28(17) . .
C15 C16 H16 126.2 . .
C17 C16 H16 126.2 . .
Fe2 C16 H16 126.3 . .
C18 C17 C16 108.3(3) . .
C18 C17 Fe2 69.87(17) . .
C16 C17 Fe2 69.92(16) . .
C18 C17 H17 125.8 . .
C16 C17 H17 125.8 . .
Fe2 C17 H17 126.0 . .
C17 C18 C14 107.7(3) . .
C17 C18 Fe2 69.58(16) . .
C14 C18 Fe2 69.71(16) . .
C17 C18 H18 126.1 . .
C14 C18 H18 126.1 . .
Fe2 C18 H18 126.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.100(2) .
Fe1 N1 2.100(2) 2_765
Fe1 N3 2.191(2) .
Fe1 N3 2.191(2) 2_765
Fe1 N2 2.214(2) .
Fe1 N2 2.214(2) 2_765
S1 C1 1.623(3) .
N1 C1 1.160(4) .
Fe2 C9 2.025(3) .
Fe2 C17 2.044(3) .
Fe2 C12 2.045(3) .
Fe2 C18 2.048(3) .
Fe2 C11 2.048(3) .
Fe2 C10 2.049(3) .
Fe2 C13 2.052(3) .
Fe2 C14 2.052(3) .
Fe2 C16 2.053(3) .
Fe2 C15 2.054(3) .
N2 C2 1.343(3) .
N2 C6 1.348(3) .
C2 C3 1.392(4) .
C2 H2 0.9500 .
N3 N4 1.313(3) .
N3 C7 1.365(3) .
C3 C4 1.378(4) .
C3 H3 0.9500 .
N4 N5 1.352(3) .
C4 C5 1.389(4) .
C4 H4 0.9500 .
N5 C8 1.354(3) .
N5 C9 1.414(3) .
C5 C6 1.393(3) .
C5 H5 0.9500 .
C6 C7 1.462(3) .
C7 C8 1.369(3) .
C8 H8 0.9500 .
C9 C13 1.426(3) .
C9 C10 1.427(3) .
C10 C11 1.427(4) .
C10 H10 0.9500 .
C11 C12 1.418(4) .
C11 H11 0.9500 .
C12 C13 1.431(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.419(5) .
C14 C18 1.432(4) .
C14 H14 0.9500 .
C15 C16 1.418(4) .
C15 H15 0.9500 .
C16 C17 1.428(5) .
C16 H16 0.9500 .
C17 C18 1.418(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
