#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026461.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_7026461
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 In)'
_chemical_formula_sum            'C24 H36 Cl8 Fe In2 N12'
_chemical_formula_weight         1061.74
_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                   14.7130(10)
_cell_length_b                   14.7130(10)
_cell_length_c                   37.436(5)
_cell_measurement_reflns_used    9731
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.16
_cell_volume                     7018.1(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            9731
_diffrn_reflns_reduction_process
;
Lorentz and polarization correction applied
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  0.8428
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.095
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0750
_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)+(0.0415P)²+92.7975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                2269
_reflns_number_total             2754
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00447b.txt
_cod_data_source_block           1_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 Fe In2 N12 '
_cod_database_code               7026461
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
In1 In 0.6667 0.3333 1.01009(3) 0.0731(4) Uani 1 3 d S
In2 In 1.0000 0.0000 0.82073(3) 0.0548(3) Uani 1 3 d S
Fe1 Fe 0.3333 -0.3333 0.6667 0.0379(5) Uani 1 6 d S
Fe2 Fe 0.6667 0.3333 0.8333 0.0321(5) Uani 1 6 d S
Cl1 Cl 0.7920(5) 0.4978(4) 1.02931(19) 0.251(4) Uani 1 1 d .
Cl2 Cl 0.6667 0.3333 0.94847(14) 0.125(2) Uani 1 3 d S
Cl3 Cl 1.0000 0.0000 0.88206(19) 0.285(7) Uani 1 3 d S
Cl4 Cl 0.8557(3) 0.0098(3) 0.80318(16) 0.168(2) Uani 1 1 d .
N1 N 0.4202(5) -0.1975(4) 0.69941(16) 0.0478(14) Uani 1 1 d .
N2 N 0.5189(5) 0.0232(5) 0.75393(18) 0.0592(17) Uani 1 1 d .
N3 N 0.4267(5) -0.0064(4) 0.74886(16) 0.0481(14) Uani 1 1 d .
N4 N 0.5394(4) 0.2143(4) 0.80129(15) 0.0414(13) Uani 1 1 d .
C1 C 0.4765(6) -0.1275(5) 0.7154(2) 0.0467(16) Uani 1 1 d .
C2 C 0.5602(7) -0.0353(6) 0.7343(3) 0.067(2) Uani 1 1 d .
C3 C 0.3867(5) 0.0566(5) 0.7671(2) 0.0492(18) Uani 1 1 d .
C4 C 0.4747(5) 0.1470(5) 0.78621(18) 0.0435(16) Uani 1 1 d .
C21 C 0.6115(10) -0.0716(11) 0.7618(3) 0.126(6) Uani 1 1 d .
H21A H 0.6661 -0.0111 0.7743 0.189 Uiso 1 1 calc R
H21B H 0.6420 -0.1084 0.7498 0.189 Uiso 1 1 calc R
H21C H 0.5591 -0.1183 0.7788 0.189 Uiso 1 1 calc R
C22 C 0.6368(8) 0.0409(8) 0.7062(4) 0.126(5) Uani 1 1 d .
H22A H 0.6924 0.1021 0.7181 0.190 Uiso 1 1 calc R
H22B H 0.5993 0.0625 0.6902 0.190 Uiso 1 1 calc R
H22C H 0.6668 0.0061 0.6927 0.190 Uiso 1 1 calc R
C31 C 0.3436(8) 0.0961(7) 0.7377(3) 0.078(3) Uani 1 1 d .
H31A H 0.2863 0.0367 0.7256 0.117 Uiso 1 1 calc R
H31B H 0.3988 0.1370 0.7206 0.117 Uiso 1 1 calc R
H31C H 0.3182 0.1396 0.7481 0.117 Uiso 1 1 calc R
C32 C 0.3043(7) -0.0143(7) 0.7936(3) 0.089(3) Uani 1 1 d .
H32A H 0.2472 -0.0725 0.7810 0.134 Uiso 1 1 calc R
H32B H 0.2776 0.0250 0.8062 0.134 Uiso 1 1 calc R
H32C H 0.3351 -0.0411 0.8105 0.134 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'
In In -0.7276 1.3100 '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
Cl2 In1 Cl1 108.2(2) . 3_665
Cl2 In1 Cl1 108.2(2) . .
Cl1 In1 Cl1 110.72(19) 3_665 .
Cl2 In1 Cl1 108.2(2) . 2_655
Cl1 In1 Cl1 110.72(19) 3_665 2_655
Cl1 In1 Cl1 110.72(19) . 2_655
Cl3 In2 Cl4 106.63(15) . 2_645
Cl3 In2 Cl4 106.63(16) . 3_765
Cl4 In2 Cl4 112.16(14) 2_645 3_765
Cl3 In2 Cl4 106.63(15) . .
Cl4 In2 Cl4 112.16(14) 2_645 .
Cl4 In2 Cl4 112.16(14) 3_765 .
N1 Fe1 N1 90.4(2) 2_545 .
N1 Fe1 N1 90.4(2) 2_545 3_655
N1 Fe1 N1 90.4(2) . 3_655
N1 Fe1 N1 89.6(2) 2_545 15_446
N1 Fe1 N1 89.6(2) . 15_446
N1 Fe1 N1 179.997(2) 3_655 15_446
N1 Fe1 N1 89.6(2) 2_545 13_546
N1 Fe1 N1 179.998(1) . 13_546
N1 Fe1 N1 89.6(2) 3_655 13_546
N1 Fe1 N1 90.4(2) 15_446 13_546
N1 Fe1 N1 179.998(2) 2_545 14_556
N1 Fe1 N1 89.6(2) . 14_556
N1 Fe1 N1 89.6(2) 3_655 14_556
N1 Fe1 N1 90.4(2) 15_446 14_556
N1 Fe1 N1 90.4(2) 13_546 14_556
N4 Fe2 N4 92.5(2) 2_655 .
N4 Fe2 N4 92.5(2) 2_655 3_665
N4 Fe2 N4 92.5(2) . 3_665
N4 Fe2 N4 87.5(2) 2_655 18_546
N4 Fe2 N4 87.5(2) . 18_546
N4 Fe2 N4 179.997(2) 3_665 18_546
N4 Fe2 N4 87.5(2) 2_655 16_656
N4 Fe2 N4 179.997(1) . 16_656
N4 Fe2 N4 87.5(2) 3_665 16_656
N4 Fe2 N4 92.5(2) 18_546 16_656
N4 Fe2 N4 179.998(3) 2_655 17_556
N4 Fe2 N4 87.5(2) . 17_556
N4 Fe2 N4 87.5(2) 3_665 17_556
N4 Fe2 N4 92.5(2) 18_546 17_556
N4 Fe2 N4 92.5(2) 16_656 17_556
C1 N1 Fe1 171.1(6) . .
N3 N2 C2 115.2(6) . .
N2 N3 C3 115.1(6) . .
C4 N4 Fe2 174.4(6) . .
N1 C1 C2 173.7(8) . .
N2 C2 C1 112.2(7) . .
N2 C2 C21 106.9(7) . .
C1 C2 C21 109.4(8) . .
N2 C2 C22 106.3(8) . .
C1 C2 C22 108.1(8) . .
C21 C2 C22 114.0(10) . .
C32 C3 N3 107.5(6) . .
C32 C3 C4 109.9(7) . .
N3 C3 C4 109.7(6) . .
C32 C3 C31 113.3(8) . .
N3 C3 C31 106.0(6) . .
C4 C3 C31 110.4(6) . .
N4 C4 C3 178.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 Cl2 2.307(5) .
In1 Cl1 2.305(4) 3_665
In1 Cl1 2.305(5) .
In1 Cl1 2.305(4) 2_655
In2 Cl3 2.296(7) .
In2 Cl4 2.295(3) 2_645
In2 Cl4 2.295(3) 3_765
In2 Cl4 2.295(3) .
Fe1 N1 2.139(6) 2_545
Fe1 N1 2.139(6) .
Fe1 N1 2.139(6) 3_655
Fe1 N1 2.139(6) 15_446
Fe1 N1 2.139(6) 13_546
Fe1 N1 2.139(6) 14_556
Fe2 N4 2.176(6) 2_655
Fe2 N4 2.176(6) .
Fe2 N4 2.176(6) 3_665
Fe2 N4 2.176(6) 18_546
Fe2 N4 2.176(6) 16_656
Fe2 N4 2.176(6) 17_556
N1 C1 1.120(9) .
N2 N3 1.215(8) .
N2 C2 1.473(10) .
N3 C3 1.490(9) .
N4 C4 1.124(8) .
C1 C2 1.479(10) .
C2 C21 1.521(13) .
C2 C22 1.540(14) .
C3 C32 1.509(12) .
C3 C4 1.495(9) .
C3 C31 1.522(11) .
