#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219829.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_7219829
loop_
_publ_author_name
'Gungor, Elif'
'Yahsi, Yasemin'
'Kara, Hulya'
'Caneschi, Andrea'
_publ_section_title
;
 The first 3D and trinuclear cyano-bridged FeIII--FeIII(CN)6complexes:
 structure and magnetic characterizations
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3082
_journal_paper_doi               10.1039/C5CE00261C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C52 H56 Cl4 Fe3 N11 O4'
_chemical_formula_weight         1208.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-02 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.3482(10)
_cell_length_b                   16.3482(10)
_cell_length_c                   19.5011(10)
_cell_measurement_temperature    100(2)
_cell_volume                     4513.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.785
_diffrn_measured_fraction_theta_max 0.785
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14656
_diffrn_reflns_theta_full        32.52
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1869
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.062(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0563
_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)+(0.0792P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                4913
_reflns_number_total             7988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00261c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219829--7219830.cif.
;
_cod_original_sg_symbol_H-M      'P3(1)21 '
_cod_database_code               7219829
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
C1 C 0.2998(3) 0.7057(3) 0.1377(2) 0.0363(9) Uani 1 1 d .
H1 H 0.2419 0.6638 0.1598 0.044 Uiso 1 1 calc R
Fe1 Fe 0.46699(5) 0.46699(5) 0.0000 0.02268(15) Uani 1 2 d S
Fe2 Fe 0.50048(4) 0.78314(4) 0.11677(3) 0.03270(14) Uani 1 1 d .
Cl1 Cl 0.94523(9) 1.11878(10) 0.26345(7) 0.0643(4) Uani 1 1 d .
Cl2 Cl 0.12710(11) 0.88100(11) 0.06778(8) 0.0660(4) Uani 1 1 d .
N1 N 0.3686(2) 0.6894(2) 0.14618(15) 0.0324(7) Uani 1 1 d .
N2 N 0.5575(2) 0.7482(2) 0.19539(15) 0.0296(7) Uani 1 1 d .
N3 N 0.5051(2) 0.6621(2) 0.05384(17) 0.0351(8) Uani 1 1 d .
N4 N 0.2648(3) 0.4049(3) 0.0455(2) 0.0528(10) Uani 1 1 d .
N5 N 0.5073(2) 0.4017(3) 0.13924(16) 0.0348(7) Uani 1 1 d .
N6 N 0.8119(3) 0.8119(3) 0.0000 0.0392(11) Uani 1 2 d S
O1 O 0.4492(2) 0.8209(2) 0.04437(12) 0.0349(6) Uani 1 1 d .
O2 O 0.6204(2) 0.8793(2) 0.09031(13) 0.0359(6) Uani 1 1 d .
C2 C 0.3021(3) 0.7803(3) 0.09836(19) 0.0317(8) Uani 1 1 d .
C3 C 0.2256(3) 0.7952(3) 0.1017(2) 0.0396(10) Uani 1 1 d .
H3 H 0.1756 0.7597 0.1330 0.048 Uiso 1 1 calc R
C4 C 0.2220(4) 0.8608(3) 0.0602(2) 0.0435(11) Uani 1 1 d .
C5 C 0.2919(4) 0.9118(4) 0.0138(2) 0.0460(11) Uani 1 1 d .
H5 H 0.2884 0.9572 -0.0147 0.055 Uiso 1 1 calc R
C6 C 0.3668(3) 0.8969(3) 0.0087(2) 0.0433(10) Uani 1 1 d .
H6 H 0.4144 0.9312 -0.0245 0.052 Uiso 1 1 calc R
C7 C 0.3755(3) 0.8328(3) 0.05101(19) 0.0320(8) Uani 1 1 d .
C8 C 0.3474(3) 0.5997(3) 0.1795(2) 0.0373(9) Uani 1 1 d .
H8A H 0.3584 0.5605 0.1462 0.045 Uiso 1 1 calc R
H8B H 0.2798 0.5648 0.1924 0.045 Uiso 1 1 calc R
C9 C 0.4069(3) 0.6137(3) 0.2433(2) 0.0373(9) Uani 1 1 d .
C10 C 0.3955(4) 0.6775(3) 0.2941(2) 0.0472(11) Uani 1 1 d .
H10A H 0.3283 0.6514 0.3046 0.071 Uiso 1 1 calc R
H10B H 0.4208 0.7406 0.2742 0.071 Uiso 1 1 calc R
H10C H 0.4298 0.6817 0.3363 0.071 Uiso 1 1 calc R
C11 C 0.3717(4) 0.5164(3) 0.2739(3) 0.0528(12) Uani 1 1 d .
H11A H 0.4129 0.5209 0.3119 0.079 Uiso 1 1 calc R
H11B H 0.3722 0.4739 0.2387 0.079 Uiso 1 1 calc R
H11C H 0.3071 0.4916 0.2910 0.079 Uiso 1 1 calc R
C12 C 0.5102(3) 0.6527(3) 0.2247(2) 0.0371(9) Uani 1 1 d .
H12A H 0.5448 0.6530 0.2664 0.044 Uiso 1 1 calc R
H12B H 0.5144 0.6093 0.1913 0.044 Uiso 1 1 calc R
C13 C 0.6378(3) 0.8100(3) 0.22167(19) 0.0344(8) Uani 1 1 d .
H13 H 0.6566 0.7913 0.2620 0.041 Uiso 1 1 calc R
C14 C 0.7002(3) 0.9016(3) 0.1972(2) 0.0337(9) Uani 1 1 d .
C15 C 0.7818(3) 0.9613(3) 0.2373(2) 0.0413(10) Uani 1 1 d .
H15 H 0.7906 0.9399 0.2805 0.050 Uiso 1 1 calc R
C16 C 0.8462(3) 1.0471(3) 0.2145(2) 0.0388(10) Uani 1 1 d .
C17 C 0.8338(3) 1.0809(3) 0.1524(2) 0.0447(10) Uani 1 1 d .
H17 H 0.8788 1.1428 0.1377 0.054 Uiso 1 1 calc R
C18 C 0.7565(3) 1.0250(3) 0.1120(2) 0.0340(9) Uani 1 1 d .
H18 H 0.7488 1.0485 0.0693 0.041 Uiso 1 1 calc R
C19 C 0.6892(3) 0.9339(3) 0.13317(19) 0.0298(8) Uani 1 1 d .
C20 C 0.4963(3) 0.5928(3) 0.03392(18) 0.0258(7) Uani 1 1 d .
C21 C 0.4951(3) 0.4308(3) 0.08901(18) 0.0265(7) Uani 1 1 d .
C22 C 0.3394(3) 0.4265(3) 0.0300(2) 0.0327(8) Uani 1 1 d .
C23 C 0.6820(6) 0.7348(5) -0.0893(4) 0.100(3) Uani 1 1 d .
H23A H 0.7192 0.7673 -0.1301 0.149 Uiso 1 1 calc R
H23B H 0.6159 0.7170 -0.0968 0.149 Uiso 1 1 calc R
H23C H 0.6862 0.6779 -0.0808 0.149 Uiso 1 1 calc R
C24 C 0.7190(4) 0.7976(4) -0.0300(3) 0.0626(14) Uani 1 1 d .
H24A H 0.6706 0.7724 0.0066 0.075 Uiso 1 1 calc R
H24B H 0.7284 0.8602 -0.0434 0.075 Uiso 1 1 calc R
C25 C 0.8426(4) 0.8864(4) 0.0544(3) 0.0582(14) Uani 1 1 d .
H25A H 0.8505 0.9447 0.0327 0.070 Uiso 1 1 calc R
H25B H 0.7907 0.8654 0.0882 0.070 Uiso 1 1 calc R
C26 C 0.9285(5) 0.9105(5) 0.0914(4) 0.0808(19) Uani 1 1 d .
H26A H 0.9256 0.8527 0.1083 0.121 Uiso 1 1 calc R
H26B H 0.9351 0.9514 0.1303 0.121 Uiso 1 1 calc R
H26C H 0.9828 0.9438 0.0607 0.121 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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 C1 C2 126.4(4) . .
N1 C1 H1 116.8 . .
C2 C1 H1 116.8 . .
C22 Fe1 C22 89.6(2) 4 .
C22 Fe1 C21 87.02(16) 4 .
C22 Fe1 C21 90.24(16) . .
C22 Fe1 C21 90.24(16) 4 4
C22 Fe1 C21 87.02(16) . 4
C21 Fe1 C21 176.1(2) . 4
C22 Fe1 C20 174.63(17) 4 .
C22 Fe1 C20 85.07(16) . .
C21 Fe1 C20 92.65(14) . .
C21 Fe1 C20 89.82(15) 4 .
C22 Fe1 C20 85.07(16) 4 4
C22 Fe1 C20 174.63(17) . 4
C21 Fe1 C20 89.82(15) . 4
C21 Fe1 C20 92.65(14) 4 4
C20 Fe1 C20 100.3(2) . 4
O2 Fe2 O1 88.23(12) . .
O2 Fe2 N1 174.69(13) . .
O1 Fe2 N1 88.90(13) . .
O2 Fe2 N2 90.52(12) . .
O1 Fe2 N2 177.72(13) . .
N1 Fe2 N2 92.19(13) . .
O2 Fe2 N3 95.82(12) . .
O1 Fe2 N3 95.18(12) . .
N1 Fe2 N3 88.88(12) . .
N2 Fe2 N3 86.85(12) . .
O2 Fe2 N5 88.13(12) . 6_665
O1 Fe2 N5 91.22(12) . 6_665
N1 Fe2 N5 87.47(12) . 6_665
N2 Fe2 N5 86.82(12) . 6_665
N3 Fe2 N5 172.56(12) . 6_665
C1 N1 C8 117.7(3) . .
C1 N1 Fe2 121.4(3) . .
C8 N1 Fe2 120.9(3) . .
C13 N2 C12 117.7(3) . .
C13 N2 Fe2 120.7(3) . .
C12 N2 Fe2 121.6(3) . .
C20 N3 Fe2 166.3(3) . .
C21 N5 Fe2 156.3(3) . 6_655
C25 N6 C25 110.1(6) . 4
C25 N6 C24 107.3(3) . .
C25 N6 C24 111.0(3) 4 .
C25 N6 C24 111.0(3) . 4
C25 N6 C24 107.3(3) 4 4
C24 N6 C24 110.3(5) . 4
C7 O1 Fe2 124.1(2) . .
C19 O2 Fe2 124.9(2) . .
C3 C2 C7 119.2(4) . .
C3 C2 C1 118.9(4) . .
C7 C2 C1 121.5(4) . .
C4 C3 C2 120.3(4) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 121.3(4) . .
C5 C4 Cl2 119.5(4) . .
C3 C4 Cl2 119.2(4) . .
C4 C5 C6 119.3(4) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C5 C6 C7 121.8(4) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
O1 C7 C6 119.7(4) . .
O1 C7 C2 122.3(4) . .
C6 C7 C2 117.9(4) . .
N1 C8 C9 113.2(3) . .
N1 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
N1 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C10 C9 C11 110.5(3) . .
C10 C9 C12 111.2(4) . .
C11 C9 C12 107.1(4) . .
C10 C9 C8 110.3(4) . .
C11 C9 C8 106.5(4) . .
C12 C9 C8 111.1(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C12 C9 115.0(3) . .
N2 C12 H12A 108.5 . .
C9 C12 H12A 108.5 . .
N2 C12 H12B 108.5 . .
C9 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
N2 C13 C14 127.4(4) . .
N2 C13 H13 116.3 . .
C14 C13 H13 116.3 . .
C19 C14 C13 122.7(4) . .
C19 C14 C15 118.8(4) . .
C13 C14 C15 118.3(4) . .
C16 C15 C14 120.6(4) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C15 C16 C17 120.8(4) . .
C15 C16 Cl1 120.3(4) . .
C17 C16 Cl1 119.0(3) . .
C18 C17 C16 120.3(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.6(4) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
O2 C19 C18 118.8(3) . .
O2 C19 C14 122.3(3) . .
C18 C19 C14 118.9(4) . .
N3 C20 Fe1 174.2(3) . .
N5 C21 Fe1 174.1(4) . .
N4 C22 Fe1 177.3(4) . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C23 C24 N6 116.1(5) . .
C23 C24 H24A 108.3 . .
N6 C24 H24A 108.3 . .
C23 C24 H24B 108.3 . .
N6 C24 H24B 108.3 . .
H24A C24 H24B 107.4 . .
C26 C25 N6 117.3(4) . .
C26 C25 H25A 108.0 . .
N6 C25 H25A 108.0 . .
C26 C25 H25B 108.0 . .
N6 C25 H25B 108.0 . .
H25A C25 H25B 107.2 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.291(5) .
C1 C2 1.425(6) .
C1 H1 0.9500 .
Fe1 C22 1.936(4) 4
Fe1 C22 1.936(4) .
Fe1 C21 1.961(3) .
Fe1 C21 1.961(3) 4
Fe1 C20 1.978(4) .
Fe1 C20 1.978(4) 4
Fe2 O2 1.871(3) .
Fe2 O1 1.896(3) .
Fe2 N1 2.005(3) .
Fe2 N2 2.019(3) .
Fe2 N3 2.361(3) .
Fe2 N5 2.414(3) 6_665
Cl1 C16 1.734(4) .
Cl2 C4 1.747(5) .
N1 C8 1.478(5) .
N2 C13 1.296(5) .
N2 C12 1.468(5) .
N3 C20 1.137(5) .
N4 C22 1.129(5) .
N5 C21 1.149(5) .
N5 Fe2 2.414(3) 6_655
N6 C25 1.500(6) .
N6 C25 1.500(6) 4
N6 C24 1.533(6) .
N6 C24 1.533(6) 4
O1 C7 1.320(5) .
O2 C19 1.325(5) .
C2 C3 1.391(6) .
C2 C7 1.414(6) .
C3 C4 1.369(6) .
C3 H3 0.9500 .
C4 C5 1.365(7) .
C5 C6 1.367(6) .
C5 H5 0.9500 .
C6 C7 1.395(6) .
C6 H6 0.9500 .
C8 C9 1.525(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.516(6) .
C9 C11 1.517(6) .
C9 C12 1.520(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.409(6) .
C13 H13 0.9500 .
C14 C19 1.402(5) .
C14 C15 1.429(6) .
C15 C16 1.341(6) .
C15 H15 0.9500 .
C16 C17 1.387(7) .
C17 C18 1.378(6) .
C17 H17 0.9500 .
C18 C19 1.401(5) .
C18 H18 0.9500 .
C23 C24 1.462(9) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.447(9) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
