#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/75/7107570.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_7107570
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           148
_symmetry_cell_setting           hexagonal
_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            6
_cell_length_a                   22.4652(8)
_cell_length_b                   22.4652(8)
_cell_length_c                   7.3495(3)
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.466
_cell_measurement_theta_min      2.957
_cell_volume                     3212.2(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2974
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.164
_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         0.418
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0435
_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)+(0.0503P)²+9.1608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                1261
_reflns_number_total             1561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc18140a.txt
_cod_data_source_block           complex_2a
_cod_original_cell_volume        3212.3(3)
_cod_original_sg_symbol_Hall     -R3
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7107570
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
_atom_site_disorder_group
Fe2 Fe 0.0000 0.0000 0.0000 0.0075(2) Uani 1 6 d S .
Fe1 Fe 0.0000 0.0000 0.5000 0.0069(2) Uani 1 6 d S .
N4 N 0.07260(11) 0.14533(10) 0.4234(3) 0.0178(5) Uani 1 1 d . .
N3 N 0.04137(10) 0.08258(10) 0.3496(3) 0.0115(4) Uani 1 1 d . .
N2 N 0.04327(11) 0.08655(11) 0.1706(3) 0.0165(5) Uani 1 1 d . .
N1 N 0.07638(13) 0.15293(11) 0.1231(3) 0.0257(6) Uani 1 1 d . .
H1A H 0.0850 0.1704 0.0097 0.031 Uiso 0.33 1 d PR .
C1 C 0.09381(15) 0.18757(14) 0.2789(4) 0.0252(6) Uani 1 1 d . .
C2 C 0.13154(18) 0.26284(14) 0.3040(4) 0.0314(7) Uani 1 1 d . .
C3 C 0.1120(4) 0.2908(3) 0.4412(10) 0.0473(10) Uani 0.522(4) 1 d P 1
H3 H 0.0731 0.2611 0.5155 0.057 Uiso 0.522(4) 1 d PR 1
C4 C 0.1859(4) 0.3048(3) 0.1922(10) 0.0473(10) Uani 0.522(4) 1 d P 1
H4 H 0.1987 0.2856 0.0932 0.057 Uiso 0.522(4) 1 d PR 1
C3' C 0.1204(4) 0.3053(3) 0.1956(11) 0.0473(10) Uani 0.478(4) 1 d P .
H3' H 0.0882 0.2866 0.0970 0.057 Uiso 0.478(4) 1 d PR .
C4' C 0.1776(4) 0.2904(3) 0.4380(11) 0.0473(10) Uani 0.478(4) 1 d P .
H4' H 0.1867 0.2609 0.5131 0.057 Uiso 0.478(4) 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'
Fe Fe 0.3463 0.8444 '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'
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
N2 Fe2 N2 180.00(14) 10 .
N2 Fe2 N2 88.00(8) 10 12
N2 Fe2 N2 92.00(8) . 12
N2 Fe2 N2 92.00(8) 10 3
N2 Fe2 N2 88.00(8) . 3
N2 Fe2 N2 180.00(14) 12 3
N2 Fe2 N2 92.00(8) 10 2
N2 Fe2 N2 88.00(8) . 2
N2 Fe2 N2 92.00(8) 12 2
N2 Fe2 N2 88.00(8) 3 2
N2 Fe2 N2 88.00(8) 10 11
N2 Fe2 N2 92.00(8) . 11
N2 Fe2 N2 88.00(8) 12 11
N2 Fe2 N2 92.00(8) 3 11
N2 Fe2 N2 180.00(14) 2 11
N3 Fe1 N3 180.00(9) 2 11_556
N3 Fe1 N3 91.03(8) 2 3
N3 Fe1 N3 88.97(8) 11_556 3
N3 Fe1 N3 91.03(8) 2 .
N3 Fe1 N3 88.97(8) 11_556 .
N3 Fe1 N3 91.03(8) 3 .
N3 Fe1 N3 88.97(8) 2 10_556
N3 Fe1 N3 91.03(8) 11_556 10_556
N3 Fe1 N3 88.97(8) 3 10_556
N3 Fe1 N3 180.00(9) . 10_556
N3 Fe1 N3 88.97(8) 2 12_556
N3 Fe1 N3 91.03(8) 11_556 12_556
N3 Fe1 N3 180.00(9) 3 12_556
N3 Fe1 N3 88.97(8) . 12_556
N3 Fe1 N3 91.03(8) 10_556 12_556
N3 N4 C1 103.8(2) . .
N2 N3 N4 110.61(19) . .
N2 N3 Fe1 127.89(16) . .
N4 N3 Fe1 121.50(16) . .
N3 N2 N1 108.5(2) . .
N3 N2 Fe2 123.31(15) . .
N1 N2 Fe2 128.21(17) . .
C1 N1 N2 105.3(2) . .
C1 N1 H1A 127.3 . .
N2 N1 H1A 127.3 . .
N1 C1 N4 111.8(2) . .
N1 C1 C2 127.6(3) . .
N4 C1 C2 120.6(3) . .
C4' C2 C3' 118.6(5) . .
C3 C2 C4 120.2(5) . .
C4' C2 C1 119.4(4) . .
C3' C2 C1 122.0(4) . .
C3 C2 C1 118.9(4) . .
C4 C2 C1 120.9(4) . .
C2 C3 C4 121.3(7) . 16
C2 C3 H3 119.3 . .
C4 C3 H3 119.4 16 .
C4' C3 H3 124.6 . .
C2 C4 C3 118.6(7) . 16
C2 C4 H4 120.4 . .
C3 C4 H4 121.1 16 .
C3' C4 H4 122.6 . .
C2 C3' C4' 119.9(7) . 16
C2 C3' H3' 119.8 . .
C4' C3' H3' 120.3 16 .
C4 C3' H3' 121.2 . .
C2 C4' C3' 121.5(7) . 16
C2 C4' H4' 119.1 . .
C3' C4' H4' 119.4 16 .
C3 C4' H4' 123.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe2 N2 2.099(2) 10
Fe2 N2 2.099(2) .
Fe2 N2 2.099(2) 12
Fe2 N2 2.099(2) 3
Fe2 N2 2.099(2) 2
Fe2 N2 2.099(2) 11
Fe1 N3 1.9502(19) 2
Fe1 N3 1.9502(19) 11_556
Fe1 N3 1.9502(19) 3
Fe1 N3 1.9502(19) .
Fe1 N3 1.9502(19) 10_556
Fe1 N3 1.9502(19) 12_556
N4 N3 1.336(3) .
N4 C1 1.343(3) .
N3 N2 1.318(3) .
N2 N1 1.338(3) .
N1 C1 1.329(4) .
N1 H1A 0.9000 .
C1 C2 1.476(4) .
C2 C4' 1.335(9) .
C2 C3' 1.359(8) .
C2 C3 1.371(8) .
C2 C4 1.380(8) .
C3 C4 1.405(8) 16
C3 H3 0.9600 .
C4 C3 1.405(8) 16
C4 H4 0.9600 .
C3' C4' 1.401(9) 16
C3' H3' 0.9600 .
C4' C3' 1.401(9) 16
C4' H4' 0.9602 .
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 0.000 0.333 -0.037 85 25 ' '
2 0.000 0.667 -0.038 85 26 ' '
3 0.333 0.000 -0.037 85 25 ' '
4 0.333 0.333 -0.039 85 26 ' '
5 0.667 0.667 -0.037 85 25 ' '
6 0.667 1.000 -0.038 85 26 ' '
7 0.454 0.223 0.147 24 9 ' '
8 0.777 0.231 0.147 23 9 ' '
9 0.769 0.546 0.147 23 9 ' '
10 0.213 0.110 0.186 22 9 ' '
11 0.889 0.102 0.186 23 9 ' '
12 0.897 0.787 0.186 23 9 ' '
13 0.120 0.556 0.480 23 9 ' '
14 0.444 0.564 0.480 22 9 ' '
15 0.436 0.880 0.480 22 9 ' '
16 0.556 0.436 0.520 22 9 ' '
17 0.564 0.120 0.519 23 9 ' '
18 0.880 0.444 0.519 22 9 ' '
19 0.102 0.213 0.813 22 9 ' '
20 0.110 0.897 0.814 23 9 ' '
21 0.787 0.889 0.813 24 9 ' '
22 0.223 0.769 0.853 23 9 ' '
23 0.231 0.454 0.853 23 9 ' '
24 0.546 0.777 0.853 23 9 ' '
