#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026460.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_7026460
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                   14.6031(3)
_cell_length_b                   14.6031(3)
_cell_length_c                   36.917(2)
_cell_measurement_reflns_used    10095
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.70
_cell_volume                     6817.8(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      103(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10095
_diffrn_reflns_reduction_process
;
Lorentz and polarization correction applied
;
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  0.8388
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.552
_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         1.845
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.123
_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     144
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0770
_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)+(0.0436P)²+196.0021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                2293
_reflns_number_total             2617
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00447b.txt
_cod_data_source_block           1_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_cell_volume        6817.9(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C24 H36 Cl8 Fe In2 N12 '
_cod_database_code               7026460
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 1.01143(3) 0.0485(5) Uani 1 3 d S
In2 In 1.0000 0.0000 0.82093(3) 0.0369(4) Uani 1 3 d S
Fe1 Fe 0.3333 -0.3333 0.6667 0.0261(6) Uani 1 6 d S
Fe2 Fe 0.6667 0.3333 0.8333 0.0212(6) Uani 1 6 d S
Cl1 Cl 0.7905(4) 0.4996(4) 1.03212(16) 0.182(3) Uani 1 1 d .
Cl2 Cl 0.6667 0.3333 0.94904(15) 0.0954(18) Uani 1 3 d S
Cl3 Cl 1.0000 0.0000 0.88302(18) 0.239(7) Uani 1 3 d S
Cl4 Cl 0.8536(2) 0.0092(3) 0.80378(15) 0.142(2) Uani 1 1 d .
N1 N 0.4169(5) -0.2054(5) 0.69754(16) 0.0318(14) Uani 1 1 d .
N2 N 0.5145(5) 0.0202(5) 0.75256(17) 0.0395(17) Uani 1 1 d .
N3 N 0.4212(5) -0.0098(5) 0.74709(17) 0.0348(15) Uani 1 1 d .
N4 N 0.5372(4) 0.2138(4) 0.80116(16) 0.0281(13) Uani 1 1 d .
C1 C 0.4720(6) -0.1345(6) 0.7145(2) 0.0393(19) Uani 1 1 d .
C2 C 0.5557(6) -0.0393(6) 0.7333(2) 0.047(2) Uani 1 1 d .
C3 C 0.3819(5) 0.0553(5) 0.7665(2) 0.040(2) Uani 1 1 d .
C4 C 0.4709(5) 0.1459(5) 0.78517(19) 0.0296(15) Uani 1 1 d .
C21 C 0.6099(9) -0.0727(10) 0.7614(3) 0.082(4) Uani 1 1 d .
H21A H 0.6651 -0.0099 0.7738 0.123 Uiso 1 1 calc R
H21B H 0.6418 -0.1098 0.7494 0.123 Uiso 1 1 calc R
H21C H 0.5576 -0.1199 0.7792 0.123 Uiso 1 1 calc R
C22 C 0.6321(8) 0.0368(7) 0.7039(3) 0.076(3) Uani 1 1 d .
H22A H 0.6894 0.0996 0.7156 0.114 Uiso 1 1 calc R
H22B H 0.5932 0.0580 0.6875 0.114 Uiso 1 1 calc R
H22C H 0.6619 0.0006 0.6900 0.114 Uiso 1 1 calc R
C31 C 0.3400(7) 0.0977(7) 0.7361(3) 0.051(2) Uani 1 1 d .
H31A H 0.2814 0.0381 0.7235 0.076 Uiso 1 1 calc R
H31B H 0.3970 0.1390 0.7189 0.076 Uiso 1 1 calc R
H31C H 0.3150 0.1427 0.7468 0.076 Uiso 1 1 calc R
C32 C 0.2993(8) -0.0158(7) 0.7933(3) 0.072(3) Uani 1 1 d .
H32A H 0.2411 -0.0750 0.7804 0.108 Uiso 1 1 calc R
H32B H 0.2721 0.0242 0.8062 0.108 Uiso 1 1 calc R
H32C H 0.3306 -0.0430 0.8106 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'
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 109.26(17) . 3_665
Cl2 In1 Cl1 109.26(17) . .
Cl1 In1 Cl1 109.68(17) 3_665 .
Cl2 In1 Cl1 109.26(17) . 2_655
Cl1 In1 Cl1 109.68(17) 3_665 2_655
Cl1 In1 Cl1 109.68(16) . 2_655
Cl4 In2 Cl4 112.71(13) 2_645 3_765
Cl4 In2 Cl4 112.71(13) 2_645 .
Cl4 In2 Cl4 112.71(13) 3_765 .
Cl4 In2 Cl3 106.00(15) 2_645 .
Cl4 In2 Cl3 106.00(15) 3_765 .
Cl4 In2 Cl3 106.00(15) . .
N1 Fe1 N1 90.7(2) 2_545 .
N1 Fe1 N1 90.7(2) 2_545 3_655
N1 Fe1 N1 90.7(2) . 3_655
N1 Fe1 N1 89.3(2) 2_545 15_446
N1 Fe1 N1 89.3(2) . 15_446
N1 Fe1 N1 179.997(2) 3_655 15_446
N1 Fe1 N1 89.3(2) 2_545 13_546
N1 Fe1 N1 179.997(1) . 13_546
N1 Fe1 N1 89.3(2) 3_655 13_546
N1 Fe1 N1 90.7(2) 15_446 13_546
N1 Fe1 N1 179.998(2) 2_545 14_556
N1 Fe1 N1 89.3(2) . 14_556
N1 Fe1 N1 89.3(2) 3_655 14_556
N1 Fe1 N1 90.7(2) 15_446 14_556
N1 Fe1 N1 90.7(2) 13_546 14_556
N4 Fe2 N4 93.0(2) 2_655 .
N4 Fe2 N4 93.0(2) 2_655 3_665
N4 Fe2 N4 93.0(2) . 3_665
N4 Fe2 N4 87.0(2) 2_655 18_546
N4 Fe2 N4 87.0(2) . 18_546
N4 Fe2 N4 179.997(2) 3_665 18_546
N4 Fe2 N4 87.0(2) 2_655 16_656
N4 Fe2 N4 179.997(1) . 16_656
N4 Fe2 N4 87.0(2) 3_665 16_656
N4 Fe2 N4 93.0(2) 18_546 16_656
N4 Fe2 N4 179.999(3) 2_655 17_556
N4 Fe2 N4 87.0(2) . 17_556
N4 Fe2 N4 87.0(2) 3_665 17_556
N4 Fe2 N4 93.0(2) 18_546 17_556
N4 Fe2 N4 93.0(2) 16_656 17_556
C1 N1 Fe1 173.6(6) . .
N3 N2 C2 115.0(6) . .
N2 N3 C3 113.6(6) . .
C4 N4 Fe2 175.2(5) . .
N1 C1 C2 172.3(8) . .
N2 C2 C1 113.1(6) . .
N2 C2 C21 107.0(7) . .
C1 C2 C21 109.5(7) . .
N2 C2 C22 106.0(7) . .
C1 C2 C22 107.6(7) . .
C21 C2 C22 113.7(9) . .
C4 C3 N3 110.0(6) . .
C4 C3 C32 110.7(7) . .
N3 C3 C32 107.6(7) . .
C4 C3 C31 109.1(6) . .
N3 C3 C31 105.0(7) . .
C32 C3 C31 114.2(8) . .
N4 C4 C3 176.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 Cl2 2.303(5) .
In1 Cl1 2.315(4) 3_665
In1 Cl1 2.315(4) .
In1 Cl1 2.315(4) 2_655
In2 Cl4 2.297(3) 2_645
In2 Cl4 2.297(3) 3_765
In2 Cl4 2.297(3) .
In2 Cl3 2.292(7) .
Fe1 N1 1.999(6) 2_545
Fe1 N1 1.999(6) .
Fe1 N1 1.999(6) 3_655
Fe1 N1 1.999(6) 15_446
Fe1 N1 1.999(6) 13_546
Fe1 N1 1.999(6) 14_556
Fe2 N4 2.175(6) 2_655
Fe2 N4 2.175(6) .
Fe2 N4 2.175(6) 3_665
Fe2 N4 2.175(6) 18_546
Fe2 N4 2.175(6) 16_656
Fe2 N4 2.175(6) 17_556
N1 C1 1.131(9) .
N2 N3 1.221(8) .
N2 C2 1.465(10) .
N3 C3 1.514(9) .
N4 C4 1.144(8) .
C1 C2 1.486(11) .
C2 C21 1.526(13) .
C2 C22 1.556(12) .
C3 C4 1.481(9) .
C3 C32 1.503(12) .
C3 C31 1.547(12) .
