#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179495 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339247.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_4339247
loop_
_publ_author_name
'Bronisz, Robert'
_publ_section_title
;
 Tetrazol-2-yl as a donor group for incorporation of a spin-crossover
 function based on Fe(II) ions into a coordination network.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6733
_journal_page_last               6739
_journal_paper_doi               10.1021/ic070223r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C15 H24 Fe N24, 2(Cl O4)'
_chemical_formula_sum            'C15 H24 Cl2 Fe N24 O8'
_chemical_formula_weight         795.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.869(3)
_cell_length_b                   11.869(3)
_cell_length_c                   19.284(4)
_cell_measurement_reflns_used    1840
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.90
_cell_volume                     2352.6(10)
_computing_cell_refinement       'Oxford Diffraction  (Poland) Sp. z o.o.'
_computing_data_collection       'Oxford Diffraction  (Poland) Sp. z o.o.'
_computing_data_reduction        'Oxford Diffraction  (Poland) Sp. z o.o.'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       'ω scan'
_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  0.1867
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7174
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0678
_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)+(0.1063P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                2083
_reflns_number_total             2446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070223r-file003.cif
_cod_data_source_block           compound2_250K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2352.7(9)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               4339247
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'
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 1.0000 1.0000 0.88852(4) 0.0214(3) Uani 1 3 d S
Cl1 Cl 0.6667 1.3333 0.89204(13) 0.0365(5) Uani 1 3 d S
N14 N 1.1405(4) 0.9804(4) 0.8219(2) 0.0244(9) Uani 1 1 d .
N13 N 1.1960(4) 1.0655(4) 0.7708(2) 0.0262(9) Uani 1 1 d .
N12 N 1.2850(4) 1.0417(4) 0.7425(2) 0.0258(9) Uani 1 1 d .
O11 O 0.6667 1.3333 0.9659(4) 0.0434(17) Uani 1 3 d S
C15 C 1.1945(5) 0.9026(5) 0.8255(3) 0.0283(11) Uani 1 1 d .
H15A H 1.1719 0.8348 0.8567 0.034 Uiso 1 1 calc R
O12 O 0.5752(5) 1.2062(5) 0.8677(3) 0.0630(15) Uani 1 1 d .
N11 N 1.2880(5) 0.9419(5) 0.7749(3) 0.0434(12) Uani 1 1 d .
C1 C 1.3642(5) 1.1232(5) 0.6849(3) 0.0298(10) Uani 1 1 d .
H1A H 1.3078 1.1281 0.6501 0.036 Uiso 1 1 calc R
H1B H 1.4100 1.0836 0.6636 0.036 Uiso 1 1 calc R
C2 C 1.4630(5) 1.2610(5) 0.7090(3) 0.0347(12) Uani 1 1 d .
H2A H 1.5176 1.2538 0.7442 0.042 Uiso 1 1 calc R
H2B H 1.5187 1.3070 0.6700 0.042 Uiso 1 1 calc R
Cl2 Cl 0.3333 0.6667 0.84691(17) 0.0496(7) Uani 1 3 d S
O21 O 0.3333 0.6667 0.7797(6) 0.142(7) Uani 1 3 d S
O22 O 0.4214(11) 0.7901(10) 0.8693(6) 0.149(5) Uani 1 1 d .
C3 C 1.4103(5) 1.3445(5) 0.7383(3) 0.0321(11) Uani 1 1 d .
H3A H 1.3510 1.2980 0.7761 0.039 Uiso 1 1 calc R
H3B H 1.4819 1.4238 0.7572 0.039 Uiso 1 1 calc R
N22 N 1.3417(4) 1.3787(4) 0.6860(2) 0.0254(8) Uani 1 1 d .
N24 N 1.3101(4) 1.4977(4) 0.6159(2) 0.0268(9) Uani 1 1 d .
N23 N 1.3947(4) 1.4968(4) 0.6601(2) 0.0298(9) Uani 1 1 d .
N21 N 1.2228(5) 1.2996(5) 0.6596(3) 0.0449(13) Uani 1 1 d .
C25 C 1.2037(5) 1.3763(5) 0.6137(3) 0.0309(11) Uani 1 1 d .
H25A H 1.1309 1.3501 0.5858 0.037 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'
O O 0.0106 0.0060 '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
N14 Fe1 N14 89.57(17) 3_675 2_765
N14 Fe1 N14 89.57(17) 3_675 .
N14 Fe1 N14 89.57(17) 2_765 .
N14 Fe1 N24 87.32(16) 3_675 4_445
N14 Fe1 N24 176.25(19) 2_765 4_445
N14 Fe1 N24 88.32(16) . 4_445
N14 Fe1 N24 176.25(19) 3_675 5_765
N14 Fe1 N24 88.32(16) 2_765 5_765
N14 Fe1 N24 87.32(16) . 5_765
N24 Fe1 N24 94.67(16) 4_445 5_765
N14 Fe1 N24 88.32(16) 3_675 6_575
N14 Fe1 N24 87.32(15) 2_765 6_575
N14 Fe1 N24 176.25(19) . 6_575
N24 Fe1 N24 94.67(16) 4_445 6_575
N24 Fe1 N24 94.67(16) 5_765 6_575
N14 Fe1 Fe1 94.54(12) 3_675 7_554
N14 Fe1 Fe1 19.64(11) 2_765 7_554
N14 Fe1 Fe1 70.65(11) . 7_554
N24 Fe1 Fe1 158.85(11) 4_445 7_554
N24 Fe1 Fe1 82.45(12) 5_765 7_554
N24 Fe1 Fe1 106.43(11) 6_575 7_554
O11 Cl1 O12 109.2(3) . 2_775
O11 Cl1 O12 109.2(3) . .
O12 Cl1 O12 109.8(2) 2_775 .
O11 Cl1 O12 109.2(3) . 3_575
O12 Cl1 O12 109.8(3) 2_775 3_575
O12 Cl1 O12 109.8(3) . 3_575
N13 N14 C15 109.3(4) . .
N13 N14 Fe1 117.8(3) . .
C15 N14 Fe1 132.7(4) . .
N14 N13 N12 106.6(4) . .
N13 N12 N11 111.4(4) . .
N13 N12 C1 118.9(4) . .
N11 N12 C1 129.7(4) . .
N14 C15 N11 108.0(4) . .
N14 C15 H15A 126.0 . .
N11 C15 H15A 126.0 . .
N12 N11 C15 104.8(4) . .
N12 C1 C2 111.7(5) . .
N12 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N12 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 107.9 . .
C3 C2 C1 117.6(4) . .
C3 C2 H2A 107.9 . .
C1 C2 H2A 107.9 . .
C3 C2 H2B 107.9 . .
C1 C2 H2B 107.9 . .
H2A C2 H2B 107.2 . .
O21 Cl2 O22 108.3(6) . 2_665
O21 Cl2 O22 108.3(6) . .
O22 Cl2 O22 110.6(5) 2_665 .
O21 Cl2 O22 108.3(6) . 3_565
O22 Cl2 O22 110.6(5) 2_665 3_565
O22 Cl2 O22 110.6(5) . 3_565
N22 C3 C2 112.9(5) . .
N22 C3 H3A 109.0 . .
C2 C3 H3A 109.0 . .
N22 C3 H3B 109.0 . .
C2 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
N23 N22 N21 112.1(4) . .
N23 N22 C3 121.2(4) . .
N21 N22 C3 126.8(4) . .
N23 N24 C25 108.6(4) . .
N23 N24 Fe1 126.6(3) . 7_554
C25 N24 Fe1 124.8(3) . 7_554
N22 N23 N24 107.1(4) . .
N22 N21 C25 104.3(5) . .
N24 C25 N21 108.0(5) . .
N24 C25 H25A 126.0 . .
N21 C25 H25A 126.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N14 2.208(4) 3_675
Fe1 N14 2.208(4) 2_765
Fe1 N14 2.208(4) .
Fe1 N24 2.218(4) 4_445
Fe1 N24 2.218(4) 5_765
Fe1 N24 2.218(4) 6_575
Fe1 Fe1 9.3957(15) 7_554
Cl1 O11 1.424(7) .
Cl1 O12 1.427(5) 2_775
Cl1 O12 1.427(5) .
Cl1 O12 1.427(5) 3_575
N14 N13 1.327(6) .
N14 C15 1.364(6) .
N13 N12 1.338(6) .
N12 N11 1.356(7) .
N12 C1 1.464(7) .
C15 N11 1.371(8) .
C15 H15A 0.9300 .
C1 C2 1.532(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.521(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
Cl2 O21 1.297(13) .
Cl2 O22 1.377(9) 2_665
Cl2 O22 1.377(9) .
Cl2 O22 1.377(9) 3_565
C3 N22 1.475(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
N22 N23 1.315(6) .
N22 N21 1.344(7) .
N24 N23 1.320(6) .
N24 C25 1.361(7) .
N24 Fe1 2.218(4) 7_554
N21 C25 1.367(8) .
C25 H25A 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N14 Fe1 N14 N13 93.8(3) 3_675
N14 Fe1 N14 N13 4.2(4) 2_765
N24 Fe1 N14 N13 -178.9(4) 4_445
N24 Fe1 N14 N13 -84.1(4) 5_765
Fe1 Fe1 N14 N13 -1.2(3) 7_554
N14 Fe1 N14 C15 -93.2(6) 3_675
N14 Fe1 N14 C15 177.2(5) 2_765
N24 Fe1 N14 C15 -5.9(5) 4_445
N24 Fe1 N14 C15 88.9(5) 5_765
Fe1 Fe1 N14 C15 171.8(5) 7_554
C15 N14 N13 N12 -0.3(6) .
Fe1 N14 N13 N12 174.2(3) .
N14 N13 N12 N11 -0.1(6) .
N14 N13 N12 C1 -178.9(4) .
N13 N14 C15 N11 0.6(6) .
Fe1 N14 C15 N11 -172.8(4) .
N13 N12 N11 C15 0.4(6) .
C1 N12 N11 C15 179.1(5) .
N14 C15 N11 N12 -0.6(6) .
N13 N12 C1 C2 71.1(6) .
N11 N12 C1 C2 -107.5(6) .
N12 C1 C2 C3 -64.1(6) .
C1 C2 C3 N22 -66.3(6) .
C2 C3 N22 N23 -106.1(5) .
C2 C3 N22 N21 74.5(7) .
N21 N22 N23 N24 0.4(6) .
C3 N22 N23 N24 -179.1(5) .
C25 N24 N23 N22 -1.3(6) .
Fe1 N24 N23 N22 178.4(3) 7_554
N23 N22 N21 C25 0.7(6) .
C3 N22 N21 C25 -179.9(5) .
N23 N24 C25 N21 1.8(6) .
Fe1 N24 C25 N21 -177.9(4) 7_554
N22 N21 C25 N24 -1.4(6) .
