#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/75/7107569.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_7107569
loop_
_publ_author_name
'Zheng Yan'
'Mian Li'
'Hui-Ling Gao'
'Xiao-Chun Huang'
'Dan Li'
_publ_section_title
;
 High-spin versus spin-crossover versus low-spin: symmetry intervention in
 cooperativity in a 3D polymorphic iron(II)-tetrazole system
;
_journal_name_full               Chem.Commun.
_journal_page_first              3960
_journal_paper_doi               10.1039/c2cc18140a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C12 H7 Fe N12'
_chemical_formula_sum            'C12 H7 Fe N12'
_chemical_formula_weight         375.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :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            6
_cell_length_a                   22.604(4)
_cell_length_b                   22.604(4)
_cell_length_c                   7.454(3)
_cell_measurement_reflns_used    1405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.439
_cell_measurement_theta_min      2.925
_cell_volume                     3298.3(16)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SMART (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4664
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0399
_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)+(0.0739P)²+8.9736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                641
_reflns_number_total             709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc18140a.txt
_cod_data_source_block           complex_2
_cod_original_cell_volume        3298(2)
_cod_original_sg_symbol_Hall     -R32
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7107569
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+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'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+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 0.6667 0.1667 0.0099(3) Uani 1 12 d S
Fe2 Fe 0.3333 0.6667 0.6667 0.0118(3) Uani 1 12 d S
N1 N 0.25615(8) 0.51231(16) 0.5350(4) 0.0376(9) Uani 1 2 d S
H1A H 0.2472 0.4944 0.6462 0.045 Uiso 0.33 2 d SPR
N2 N 0.28931(7) 0.57862(14) 0.4897(4) 0.0228(7) Uani 1 2 d S
N3 N 0.29163(7) 0.58326(14) 0.3129(3) 0.0153(6) Uani 1 2 d S
N4 N 0.26066(7) 0.52131(14) 0.2396(4) 0.0228(7) Uani 1 2 d S
C1 C 0.23950(10) 0.47899(19) 0.3799(5) 0.0332(10) Uani 1 2 d S
C2 C 0.20186(10) 0.40371(19) 0.3580(5) 0.0397(11) Uani 1 2 d S
C3 C 0.1552(4) 0.3751(3) 0.2201(9) 0.060(2) Uani 0.50 1 d P
H3 H 0.1470 0.4038 0.1412 0.072 Uiso 0.50 1 d PR
C4 C 0.2124(4) 0.3622(3) 0.4735(9) 0.062(2) Uani 0.50 1 d P
H4 H 0.2432 0.3818 0.5728 0.075 Uiso 0.50 1 d PR
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'
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
N3 Fe1 N3 180.00(6) 27 3_565
N3 Fe1 N3 87.85(11) 27 2_665
N3 Fe1 N3 92.15(11) 3_565 2_665
N3 Fe1 N3 87.85(11) 27 .
N3 Fe1 N3 92.15(11) 3_565 .
N3 Fe1 N3 92.15(11) 2_665 .
N3 Fe1 N3 92.15(11) 27 26_455
N3 Fe1 N3 87.85(11) 3_565 26_455
N3 Fe1 N3 179.997(1) 2_665 26_455
N3 Fe1 N3 87.86(11) . 26_455
N3 Fe1 N3 92.15(11) 27 25_565
N3 Fe1 N3 87.85(11) 3_565 25_565
N3 Fe1 N3 87.86(11) 2_665 25_565
N3 Fe1 N3 180.0 . 25_565
N3 Fe1 N3 92.14(11) 26_455 25_565
N2 Fe2 N2 180.0 27_556 3_565
N2 Fe2 N2 93.10(11) 27_556 .
N2 Fe2 N2 86.90(11) 3_565 .
N2 Fe2 N2 93.10(11) 27_556 2_665
N2 Fe2 N2 86.90(11) 3_565 2_665
N2 Fe2 N2 86.90(11) . 2_665
N2 Fe2 N2 86.90(11) 27_556 25_566
N2 Fe2 N2 93.10(11) 3_565 25_566
N2 Fe2 N2 179.998(1) . 25_566
N2 Fe2 N2 93.10(11) 2_665 25_566
N2 Fe2 N2 86.90(11) 27_556 26_456
N2 Fe2 N2 93.10(11) 3_565 26_456
N2 Fe2 N2 93.10(11) . 26_456
N2 Fe2 N2 180.00(11) 2_665 26_456
N2 Fe2 N2 86.90(11) 25_566 26_456
C1 N1 N2 104.9(3) . .
C1 N1 H1A 127.6 . .
N2 N1 H1A 127.5 . .
N3 N2 N1 108.5(3) . .
N3 N2 Fe2 123.5(2) . .
N1 N2 Fe2 128.0(2) . .
N2 N3 N4 110.3(3) . .
N2 N3 Fe1 127.7(2) . .
N4 N3 Fe1 122.0(2) . .
N3 N4 C1 104.1(3) . .
N1 C1 N4 112.2(3) . .
N1 C1 C2 125.8(3) . .
N4 C1 C2 122.1(3) . .
C3 C2 C4 119.8(5) 23 23
C3 C2 C4 119.8(5) . .
C3 C2 C1 119.0(4) . .
C3 C2 C1 119.0(4) 23 .
C4 C2 C1 121.1(4) 23 .
C4 C2 C1 121.1(4) . .
C2 C3 C4 120.0(6) . 31
C2 C3 H3 120.1 . .
C4 C3 H3 120.0 31 .
C2 C4 C3 120.1(6) . 31
C2 C4 H4 119.9 . .
C3 C4 H4 120.0 31 .
C4 C4 H4 119.7 23 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 1.963(3) 27
Fe1 N3 1.963(3) 3_565
Fe1 N3 1.963(3) 2_665
Fe1 N3 1.963(3) .
Fe1 N3 1.963(3) 26_455
Fe1 N3 1.963(3) 25_565
Fe2 N2 2.170(3) 27_556
Fe2 N2 2.170(3) 3_565
Fe2 N2 2.170(3) .
Fe2 N2 2.170(3) 2_665
Fe2 N2 2.170(3) 25_566
Fe2 N2 2.170(3) 26_456
N1 C1 1.327(5) .
N1 N2 1.341(4) .
N1 H1A 0.9000 .
N2 N3 1.321(4) .
N3 N4 1.330(4) .
N4 C1 1.334(5) .
C1 C2 1.483(5) .
C2 C3 1.379(8) .
C2 C3 1.379(8) 23
C2 C4 1.379(7) 23
C2 C4 1.379(7) .
C3 C4 1.398(8) 31
C3 H3 0.9598 .
C4 C3 1.398(8) 31
C4 H4 0.9601 .
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
_geom_torsion_site_symmetry_4
C1 N1 N2 N3 0.000(2) . .
C1 N1 N2 Fe2 180.0 . .
N2 Fe2 N2 N3 -136.47(5) 27_556 .
N2 Fe2 N2 N3 43.53(5) 3_565 .
N2 Fe2 N2 N3 -43.53(5) 2_665 .
N2 Fe2 N2 N3 80(13) 25_566 .
N2 Fe2 N2 N3 136.47(5) 26_456 .
N2 Fe2 N2 N1 43.53(5) 27_556 .
N2 Fe2 N2 N1 -136.47(5) 3_565 .
N2 Fe2 N2 N1 136.47(5) 2_665 .
N2 Fe2 N2 N1 -100(13) 25_566 .
N2 Fe2 N2 N1 -43.53(5) 26_456 .
N1 N2 N3 N4 0.000(2) . .
Fe2 N2 N3 N4 180.000(1) . .
N1 N2 N3 Fe1 180.000(1) . .
Fe2 N2 N3 Fe1 0.000(1) . .
N3 Fe1 N3 N2 133.89(6) 27 .
N3 Fe1 N3 N2 -46.11(6) 3_565 .
N3 Fe1 N3 N2 46.11(6) 2_665 .
N3 Fe1 N3 N2 -133.88(6) 26_455 .
N3 Fe1 N3 N2 -64(5) 25_565 .
N3 Fe1 N3 N4 -46.11(6) 27 .
N3 Fe1 N3 N4 133.89(6) 3_565 .
N3 Fe1 N3 N4 -133.89(6) 2_665 .
N3 Fe1 N3 N4 46.12(6) 26_455 .
N3 Fe1 N3 N4 116(5) 25_565 .
N2 N3 N4 C1 0.000(2) . .
Fe1 N3 N4 C1 180.000(1) . .
N2 N1 C1 N4 0.000(2) . .
N2 N1 C1 C2 180.000(2) . .
N3 N4 C1 N1 0.000(2) . .
N3 N4 C1 C2 180.000(1) . .
N1 C1 C2 C3 142.7(5) . .
N4 C1 C2 C3 -37.3(5) . .
N1 C1 C2 C3 -142.7(5) . 23
N4 C1 C2 C3 37.3(5) . 23
N1 C1 C2 C4 36.8(5) . 23
N4 C1 C2 C4 -143.2(5) . 23
N1 C1 C2 C4 -36.8(5) . .
N4 C1 C2 C4 143.2(5) . .
C3 C2 C3 C4 67.5(8) 23 31
C4 C2 C3 C4 -57.7(7) 23 31
C4 C2 C3 C4 -2.7(12) . 31
C1 C2 C3 C4 177.8(6) . 31
C4 C2 C3 C3 -125.2(4) 23 23
C4 C2 C3 C3 -70.2(5) . 23
C1 C2 C3 C3 110.3(4) . 23
C3 C2 C3 C4 125.2(4) 23 23
C4 C2 C3 C4 55.0(7) . 23
C1 C2 C3 C4 -124.5(4) . 23
C3 C2 C3 C4 33.9(4) 23 17
C4 C2 C3 C4 -91.3(5) 23 17
C4 C2 C3 C4 -36.3(6) . 17
C1 C2 C3 C4 144.2(3) . 17
C3 C2 C4 C3 2.8(12) . 31
C3 C2 C4 C3 -55.1(7) 23 31
C4 C2 C4 C3 71.1(8) 23 31
C1 C2 C4 C3 -177.8(6) . 31
C3 C2 C4 C4 -68.4(5) . 23
C3 C2 C4 C4 -126.2(4) 23 23
C1 C2 C4 C4 111.1(4) . 23
C3 C2 C4 C3 57.8(8) . 23
C4 C2 C4 C3 126.2(4) 23 23
C1 C2 C4 C3 -122.7(4) . 23
C3 C2 C4 C3 -33.6(6) . 17
C3 C2 C4 C3 -91.4(5) 23 17
C4 C2 C4 C3 34.8(4) 23 17
C1 C2 C4 C3 145.9(3) . 17
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.007 0.300 -0.090 1323 436 ' '
