#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026463.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_7026463
loop_
_publ_author_name
'Chainok, Kittipong'
'Neville, Suzanne M.'
'Moubaraki, Boujemaa'
'Batten, Stuart R.'
'Murray, Keith S.'
'Forsyth, Craig M.'
'Cashion, John D.'
'Haller, Kenneth J.'
_publ_section_title
;
 Synthesis, structures and spin crossover properties of infinite 3D
 frameworks of iron(II) containing organodinitrile bridging ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10900
_journal_page_last               10909
_journal_paper_doi               10.1039/c0dt00447b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H36 Fe N12, 2(Cl4 Fe)'
_chemical_formula_sum            'C24 H36 Cl8 Fe3 N12'
_chemical_formula_weight         943.80
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.5996(3)
_cell_length_b                   14.5996(3)
_cell_length_c                   36.9669(18)
_cell_measurement_reflns_used    14333
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.65
_cell_volume                     6823.8(4)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001) ORTEP (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            14333
_diffrn_reflns_reduction_process
;
Lorentz and polarization correction applied
;
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  0.8345
_exptl_absorpt_correction_T_min  0.8345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0562
_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)+(0.0422P)²+22.0682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                2338
_reflns_number_total             3485
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00447b.txt
_cod_data_source_block           2_233K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C24 H36 Cl8 Fe3 N12 '
_cod_database_code               7026463
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Fe1 Fe 0.3333 -0.3333 0.6667 0.0274(2) Uani 1 6 d S
Fe2 Fe 0.6667 0.3333 0.8333 0.0241(2) Uani 1 6 d S
Fe3 Fe 0.6667 0.3333 1.00790(3) 0.0531(3) Uani 1 3 d S
Fe4 Fe 1.0000 0.0000 0.82343(2) 0.0453(2) Uani 1 3 d S
Cl1 Cl 0.79896(15) 0.48157(13) 1.02631(6) 0.1425(8) Uani 1 1 d .
Cl2 Cl 0.6667 0.3333 0.94919(6) 0.0993(8) Uani 1 3 d S
Cl3 Cl 1.0000 0.0000 0.88138(8) 0.230(3) Uani 1 3 d S
Cl4 Cl 0.86370(11) 0.00710(13) 0.80493(6) 0.1253(7) Uani 1 1 d .
N1 N 0.4235(2) -0.1970(2) 0.69954(8) 0.0422(7) Uani 1 1 d .
N2 N 0.5185(2) 0.0270(2) 0.75375(8) 0.0461(7) Uani 1 1 d .
N3 N 0.4244(2) -0.0062(2) 0.74864(8) 0.0395(6) Uani 1 1 d .
N4 N 0.5349(2) 0.2178(2) 0.80117(7) 0.0374(6) Uani 1 1 d .
C1 C 0.4800(3) -0.1251(3) 0.71524(9) 0.0392(8) Uani 1 1 d .
C2 C 0.5631(3) -0.0299(3) 0.73382(11) 0.0491(9) Uani 1 1 d .
C3 C 0.3822(2) 0.0549(2) 0.76743(9) 0.0398(8) Uani 1 1 d .
C4 C 0.4694(3) 0.1480(2) 0.78624(9) 0.0366(7) Uani 1 1 d .
C21 C 0.6195(4) -0.0614(4) 0.76134(14) 0.0854(17) Uani 1 1 d .
H21A H 0.6738 0.0014 0.7734 0.128 Uiso 1 1 calc R
H21B H 0.6518 -0.0970 0.7491 0.128 Uiso 1 1 calc R
H21C H 0.5689 -0.1087 0.7791 0.128 Uiso 1 1 calc R
C22 C 0.6372(3) 0.0474(4) 0.70500(14) 0.0828(15) Uani 1 1 d .
H22A H 0.6936 0.1094 0.7167 0.124 Uiso 1 1 calc R
H22B H 0.5975 0.0684 0.6894 0.124 Uiso 1 1 calc R
H22C H 0.6671 0.0131 0.6907 0.124 Uiso 1 1 calc R
C31 C 0.3334(3) 0.0903(3) 0.73814(12) 0.0639(12) Uani 1 1 d .
H31A H 0.2761 0.0287 0.7265 0.096 Uiso 1 1 calc R
H31B H 0.3868 0.1322 0.7203 0.096 Uiso 1 1 calc R
H31C H 0.3062 0.1325 0.7489 0.096 Uiso 1 1 calc R
C32 C 0.3013(3) -0.0182(3) 0.79520(13) 0.0723(13) Uani 1 1 d .
H32A H 0.2432 -0.0774 0.7829 0.108 Uiso 1 1 calc R
H32B H 0.2747 0.0205 0.8087 0.108 Uiso 1 1 calc R
H32C H 0.3347 -0.0444 0.8117 0.108 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'
Cl Cl 0.1484 0.1585 '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
N1 Fe1 N1 90.76(11) 2_545 .
N1 Fe1 N1 90.76(11) 2_545 3_655
N1 Fe1 N1 90.76(11) . 3_655
N1 Fe1 N1 89.24(11) 2_545 15_446
N1 Fe1 N1 89.24(11) . 15_446
N1 Fe1 N1 179.997(1) 3_655 15_446
N1 Fe1 N1 89.24(11) 2_545 13_546
N1 Fe1 N1 180.0 . 13_546
N1 Fe1 N1 89.24(11) 3_655 13_546
N1 Fe1 N1 90.76(11) 15_446 13_546
N1 Fe1 N1 179.998(1) 2_545 14_556
N1 Fe1 N1 89.24(11) . 14_556
N1 Fe1 N1 89.24(11) 3_655 14_556
N1 Fe1 N1 90.76(11) 15_446 14_556
N1 Fe1 N1 90.77(11) 13_546 14_556
N4 Fe2 N4 92.88(10) 2_655 .
N4 Fe2 N4 92.88(10) 2_655 3_665
N4 Fe2 N4 92.88(10) . 3_665
N4 Fe2 N4 87.11(10) 2_655 18_546
N4 Fe2 N4 87.11(10) . 18_546
N4 Fe2 N4 179.997(1) 3_665 18_546
N4 Fe2 N4 87.11(10) 2_655 16_656
N4 Fe2 N4 179.997(1) . 16_656
N4 Fe2 N4 87.12(10) 3_665 16_656
N4 Fe2 N4 92.89(10) 18_546 16_656
N4 Fe2 N4 179.999(1) 2_655 17_556
N4 Fe2 N4 87.11(10) . 17_556
N4 Fe2 N4 87.12(10) 3_665 17_556
N4 Fe2 N4 92.89(10) 18_546 17_556
N4 Fe2 N4 92.89(10) 16_656 17_556
Cl1 Fe3 Cl1 110.62(6) 3_665 .
Cl1 Fe3 Cl1 110.62(6) 3_665 2_655
Cl1 Fe3 Cl1 110.62(6) . 2_655
Cl1 Fe3 Cl2 108.30(6) 3_665 .
Cl1 Fe3 Cl2 108.30(6) . .
Cl1 Fe3 Cl2 108.30(6) 2_655 .
Cl3 Fe4 Cl4 108.50(6) . 2_645
Cl3 Fe4 Cl4 108.50(6) . .
Cl4 Fe4 Cl4 110.42(6) 2_645 .
Cl3 Fe4 Cl4 108.50(6) . 3_765
Cl4 Fe4 Cl4 110.42(6) 2_645 3_765
Cl4 Fe4 Cl4 110.42(6) . 3_765
C1 N1 Fe1 172.6(3) . .
N3 N2 C2 115.0(3) . .
N2 N3 C3 114.3(3) . .
C4 N4 Fe2 170.8(3) . .
N1 C1 C2 174.4(4) . .
C1 C2 N2 111.9(3) . .
C1 C2 C21 110.0(3) . .
N2 C2 C21 107.1(3) . .
C1 C2 C22 108.3(3) . .
N2 C2 C22 106.2(3) . .
C21 C2 C22 113.5(4) . .
N3 C3 C4 110.1(3) . .
N3 C3 C31 106.0(3) . .
C4 C3 C31 110.8(3) . .
N3 C3 C32 107.6(3) . .
C4 C3 C32 109.5(3) . .
C31 C3 C32 112.7(3) . .
N4 C4 C3 178.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.133(3) 2_545
Fe1 N1 2.133(3) .
Fe1 N1 2.133(3) 3_655
Fe1 N1 2.133(3) 15_446
Fe1 N1 2.133(3) 13_546
Fe1 N1 2.133(3) 14_556
Fe2 N4 2.171(3) 2_655
Fe2 N4 2.171(3) .
Fe2 N4 2.171(3) 3_665
Fe2 N4 2.171(3) 18_546
Fe2 N4 2.171(3) 16_656
Fe2 N4 2.171(3) 17_556
Fe3 Cl1 2.1673(15) 3_665
Fe3 Cl1 2.1673(15) .
Fe3 Cl1 2.1673(15) 2_655
Fe3 Cl2 2.170(2) .
Fe4 Cl3 2.142(3) .
Fe4 Cl4 2.1550(13) 2_645
Fe4 Cl4 2.1550(13) .
Fe4 Cl4 2.1550(13) 3_765
N1 C1 1.120(4) .
N2 N3 1.222(3) .
N2 C2 1.483(4) .
N3 C3 1.486(4) .
N4 C4 1.133(4) .
C1 C2 1.479(5) .
C2 C21 1.517(5) .
C2 C22 1.535(6) .
C3 C4 1.490(4) .
C3 C31 1.521(5) .
C3 C32 1.526(5) .
