#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026462.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_7026462
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                   14.4521(2)
_cell_length_b                   14.4521(2)
_cell_length_c                   36.3458(11)
_cell_measurement_reflns_used    14219
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.68
_cell_volume                     6574.3(2)
_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      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            14219
_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         1.68
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.8230
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.430
_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         1.347
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0212P)²+30.1099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                2878
_reflns_number_total             3369
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00447b.txt
_cod_data_source_block           2_103K
_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               7026462
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 0.01339(16) Uani 1 6 d S
Fe2 Fe 0.6667 0.3333 0.8333 0.01098(15) Uani 1 6 d S
Fe3 Fe 0.6667 0.3333 1.009797(17) 0.02229(15) Uani 1 3 d S
Fe4 Fe 1.0000 0.0000 0.823896(16) 0.01863(14) Uani 1 3 d S
Cl1 Cl 0.79702(7) 0.48645(6) 1.02917(3) 0.0591(3) Uani 1 1 d .
Cl2 Cl 0.6667 0.3333 0.94983(4) 0.0528(4) Uani 1 3 d S
Cl3 Cl 1.0000 0.0000 0.88380(4) 0.0924(7) Uani 1 3 d S
Cl4 Cl 0.86164(6) 0.00853(6) 0.80512(3) 0.0537(3) Uani 1 1 d .
N1 N 0.41835(15) -0.20807(15) 0.69707(5) 0.0177(4) Uani 1 1 d .
N2 N 0.51274(15) 0.02164(15) 0.75241(5) 0.0209(4) Uani 1 1 d .
N3 N 0.41758(15) -0.01068(15) 0.74687(5) 0.0187(4) Uani 1 1 d .
N4 N 0.53323(15) 0.21647(15) 0.80054(5) 0.0180(4) Uani 1 1 d .
C1 C 0.47359(18) -0.13359(18) 0.71331(6) 0.0181(5) Uani 1 1 d .
C2 C 0.55702(18) -0.03668(18) 0.73222(7) 0.0210(5) Uani 1 1 d .
C3 C 0.37736(18) 0.05334(18) 0.76617(7) 0.0199(5) Uani 1 1 d .
C4 C 0.46623(18) 0.14623(18) 0.78536(6) 0.0181(5) Uani 1 1 d .
C21 C 0.6151(2) -0.0681(2) 0.76036(8) 0.0336(6) Uani 1 1 d .
H21A H 0.6706 -0.0039 0.7726 0.050 Uiso 1 1 calc R
H21B H 0.6481 -0.1044 0.7478 0.050 Uiso 1 1 calc R
H21C H 0.5639 -0.1163 0.7787 0.050 Uiso 1 1 calc R
C22 C 0.6319(2) 0.0408(2) 0.70286(8) 0.0331(6) Uani 1 1 d .
H22A H 0.6896 0.1042 0.7148 0.050 Uiso 1 1 calc R
H22B H 0.5915 0.0622 0.6867 0.050 Uiso 1 1 calc R
H22C H 0.6623 0.0056 0.6882 0.050 Uiso 1 1 calc R
C31 C 0.3293(2) 0.0912(2) 0.73631(8) 0.0309(6) Uani 1 1 d .
H31A H 0.2704 0.0290 0.7242 0.046 Uiso 1 1 calc R
H31B H 0.3843 0.1340 0.7181 0.046 Uiso 1 1 calc R
H31C H 0.3022 0.1347 0.7475 0.046 Uiso 1 1 calc R
C32 C 0.2941(2) -0.0194(2) 0.79423(8) 0.0340(6) Uani 1 1 d .
H32A H 0.2349 -0.0796 0.7815 0.051 Uiso 1 1 calc R
H32B H 0.2671 0.0211 0.8076 0.051 Uiso 1 1 calc R
H32C H 0.3269 -0.0464 0.8116 0.051 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 90.91(8) 2_545 .
N1 Fe1 N1 90.91(8) 2_545 3_655
N1 Fe1 N1 90.91(8) . 3_655
N1 Fe1 N1 89.09(8) 2_545 15_446
N1 Fe1 N1 89.09(8) . 15_446
N1 Fe1 N1 179.997(1) 3_655 15_446
N1 Fe1 N1 89.09(8) 2_545 13_546
N1 Fe1 N1 179.997(1) . 13_546
N1 Fe1 N1 89.09(8) 3_655 13_546
N1 Fe1 N1 90.91(8) 15_446 13_546
N1 Fe1 N1 179.998(1) 2_545 14_556
N1 Fe1 N1 89.09(8) . 14_556
N1 Fe1 N1 89.09(8) 3_655 14_556
N1 Fe1 N1 90.91(8) 15_446 14_556
N1 Fe1 N1 90.92(8) 13_546 14_556
N4 Fe2 N4 92.87(7) 2_655 .
N4 Fe2 N4 92.87(7) 2_655 3_665
N4 Fe2 N4 92.87(7) . 3_665
N4 Fe2 N4 87.13(7) 2_655 18_546
N4 Fe2 N4 87.13(7) . 18_546
N4 Fe2 N4 179.997(1) 3_665 18_546
N4 Fe2 N4 87.13(7) 2_655 16_656
N4 Fe2 N4 180.0 . 16_656
N4 Fe2 N4 87.13(7) 3_665 16_656
N4 Fe2 N4 92.87(7) 18_546 16_656
N4 Fe2 N4 180.00(6) 2_655 17_556
N4 Fe2 N4 87.13(7) . 17_556
N4 Fe2 N4 87.13(7) 3_665 17_556
N4 Fe2 N4 92.87(7) 18_546 17_556
N4 Fe2 N4 92.87(7) 16_656 17_556
Cl2 Fe3 Cl1 108.81(3) . 3_665
Cl2 Fe3 Cl1 108.81(3) . .
Cl1 Fe3 Cl1 110.13(3) 3_665 .
Cl2 Fe3 Cl1 108.81(3) . 2_655
Cl1 Fe3 Cl1 110.13(3) 3_665 2_655
Cl1 Fe3 Cl1 110.13(3) . 2_655
Cl4 Fe4 Cl4 110.62(3) 2_645 .
Cl4 Fe4 Cl4 110.62(3) 2_645 3_765
Cl4 Fe4 Cl4 110.62(3) . 3_765
Cl4 Fe4 Cl3 108.30(3) 2_645 .
Cl4 Fe4 Cl3 108.30(3) . .
Cl4 Fe4 Cl3 108.30(3) 3_765 .
C1 N1 Fe1 175.38(19) . .
N3 N2 C2 115.00(19) . .
N2 N3 C3 113.39(19) . .
C4 N4 Fe2 171.35(18) . .
N1 C1 C2 172.8(2) . .
N2 C2 C1 112.84(19) . .
N2 C2 C21 107.2(2) . .
C1 C2 C21 109.7(2) . .
N2 C2 C22 106.05(19) . .
C1 C2 C22 108.1(2) . .
C21 C2 C22 113.0(2) . .
C4 C3 N3 110.61(18) . .
C4 C3 C32 109.6(2) . .
N3 C3 C32 107.74(19) . .
C4 C3 C31 110.6(2) . .
N3 C3 C31 106.01(19) . .
C32 C3 C31 112.2(2) . .
N4 C4 C3 178.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.9452(19) 2_545
Fe1 N1 1.9452(19) .
Fe1 N1 1.9452(19) 3_655
Fe1 N1 1.9452(19) 15_446
Fe1 N1 1.9451(19) 13_546
Fe1 N1 1.9451(19) 14_556
Fe2 N4 2.1760(19) 2_655
Fe2 N4 2.1760(19) .
Fe2 N4 2.1760(19) 3_665
Fe2 N4 2.1760(19) 18_546
Fe2 N4 2.1759(19) 16_656
Fe2 N4 2.1759(19) 17_556
Fe3 Cl2 2.1794(14) .
Fe3 Cl1 2.1848(8) 3_665
Fe3 Cl1 2.1848(8) .
Fe3 Cl1 2.1848(8) 2_655
Fe4 Cl4 2.1739(7) 2_645
Fe4 Cl4 2.1739(7) .
Fe4 Cl4 2.1739(7) 3_765
Fe4 Cl3 2.1773(16) .
N1 C1 1.134(3) .
N2 N3 1.228(3) .
N2 C2 1.482(3) .
N3 C3 1.491(3) .
N4 C4 1.136(3) .
C1 C2 1.483(3) .
C2 C21 1.529(3) .
C2 C22 1.534(4) .
C3 C4 1.488(3) .
C3 C32 1.526(4) .
C3 C31 1.530(3) .
