#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/39/4343952.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_4343952
loop_
_publ_author_name
'Seredyuk, Maksym'
'Piñeiro-López, Lucía'
'Muñoz, M Carmen'
'Martínez-Casado, Francisco J'
'Molnár, Gábor'
'Rodriguez-Velamazán, José Alberto'
'Bousseksou, Azzedine'
'Real, José Antonio'
_publ_section_title
;
 Homoleptic Iron(II) Complexes with the Ionogenic Ligand
 6,6'-Bis(1H-tetrazol-5-yl)-2,2'-bipyridine: Spin Crossover Behavior in a
 Singular 2D Spin Crossover Coordination Polymer.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7424
_journal_page_last               7432
_journal_paper_doi               10.1021/acs.inorgchem.5b01001
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C12 H6 Fe N10'
_chemical_formula_weight         346.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.861(3)
_cell_length_b                   8.2450(16)
_cell_length_c                   20.792(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2376.2(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Mercury (Version 3.1; Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.65
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MAR225 CCD area-detector'
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  'silicon(111) double crystal monochromator'
_diffrn_radiation_source         'undulator radiation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79990
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2952
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         32.31
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+6.0456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                2736
_reflns_number_total             2952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01001_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343950--4343952.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4343952
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
C1 C 1.01350(16) 0.1783(3) 0.54875(11) 0.0056(4) Uani 1 1 d .
C2 C 1.03527(16) 0.2225(3) 0.48571(10) 0.0071(4) Uani 1 1 d .
H2 H 1.0900 0.1821 0.4654 0.008 Uiso 1 1 calc R
C3 C 0.97357(17) 0.3284(3) 0.45386(11) 0.0079(4) Uani 1 1 d .
H3 H 0.9862 0.3579 0.4115 0.010 Uiso 1 1 calc R
C4 C 0.89281(16) 0.3902(3) 0.48539(11) 0.0075(4) Uani 1 1 d .
H4 H 0.8513 0.4617 0.4646 0.009 Uiso 1 1 calc R
C5 C 0.87575(16) 0.3430(3) 0.54825(11) 0.0059(4) Uani 1 1 d .
C6 C 1.06923(15) 0.0696(3) 0.59034(10) 0.0050(4) Uani 1 1 d .
C7 C 1.15543(16) -0.0074(3) 0.57568(10) 0.0071(4) Uani 1 1 d .
H7 H 1.1834 0.0046 0.5353 0.009 Uiso 1 1 calc R
C8 C 1.19910(15) -0.1025(3) 0.62236(11) 0.0077(4) Uani 1 1 d .
H8 H 1.2575 -0.1533 0.6136 0.009 Uiso 1 1 calc R
C9 C 1.15571(16) -0.1220(3) 0.68228(11) 0.0069(4) Uani 1 1 d .
H9 H 1.1850 -0.1840 0.7142 0.008 Uiso 1 1 calc R
C10 C 1.06778(15) -0.0467(3) 0.69314(10) 0.0052(4) Uani 1 1 d .
C11 C 0.79973(15) 0.3944(3) 0.59238(10) 0.0058(4) Uani 1 1 d .
C12 C 1.00596(16) -0.0504(3) 0.75020(11) 0.0057(4) Uani 1 1 d .
N1 N 0.93480(14) 0.2370(2) 0.57846(9) 0.0051(3) Uani 1 1 d .
N2 N 1.02654(13) 0.0489(2) 0.64815(9) 0.0045(3) Uani 1 1 d .
N3 N 0.79978(14) 0.3321(2) 0.65280(9) 0.0070(4) Uani 1 1 d .
N4 N 0.72439(14) 0.4000(3) 0.68228(10) 0.0084(4) Uani 1 1 d .
N5 N 0.68265(13) 0.4997(2) 0.64104(9) 0.0070(4) Uani 1 1 d .
N6 N 0.72829(13) 0.4999(2) 0.58358(9) 0.0071(4) Uani 1 1 d .
N7 N 0.93073(13) 0.0521(2) 0.75099(9) 0.0056(3) Uani 1 1 d .
N8 N 0.88269(14) 0.0207(2) 0.80576(9) 0.0075(4) Uani 1 1 d .
N9 N 0.92721(14) -0.0967(3) 0.83668(9) 0.0074(4) Uani 1 1 d .
N10 N 1.00587(13) -0.1441(2) 0.80238(9) 0.0058(4) Uani 1 1 d .
Fe1 Fe 0.91224(2) 0.17161(4) 0.665950(15) 0.00444(10) Uani 1 1 d .
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
N1 C1 C2 120.9(2) . .
N1 C1 C6 112.14(19) . .
C2 C1 C6 126.9(2) . .
C3 C2 C1 118.6(2) . .
C2 C3 C4 120.0(2) . .
C5 C4 C3 118.6(2) . .
N1 C5 C4 121.1(2) . .
N1 C5 C11 109.42(19) . .
C4 C5 C11 129.4(2) . .
N2 C6 C7 121.0(2) . .
N2 C6 C1 111.80(19) . .
C7 C6 C1 127.2(2) . .
C6 C7 C8 118.7(2) . .
C7 C8 C9 120.2(2) . .
C10 C9 C8 118.3(2) . .
N2 C10 C9 121.4(2) . .
N2 C10 C12 109.00(19) . .
C9 C10 C12 129.6(2) . .
N6 C11 N3 112.02(19) . .
N6 C11 C5 129.8(2) . .
N3 C11 C5 118.1(2) . .
N10 C12 N7 110.8(2) . .
N10 C12 C10 132.3(2) . .
N7 C12 C10 116.9(2) . .
C1 N1 C5 120.70(19) . .
C1 N1 Fe1 117.78(15) . .
C5 N1 Fe1 121.48(15) . .
C6 N2 C10 120.32(19) . .
C6 N2 Fe1 117.88(15) . .
C10 N2 Fe1 121.63(15) . .
N4 N3 C11 105.43(19) . .
N4 N3 Fe1 143.12(16) . .
C11 N3 Fe1 111.46(15) . .
N5 N4 N3 107.79(18) . .
N4 N5 N6 111.70(18) . .
N4 N5 Fe1 124.06(15) . 8_765
N6 N5 Fe1 122.34(15) . 8_765
C11 N6 N5 103.04(18) . .
C12 N7 N8 105.91(19) . .
C12 N7 Fe1 113.01(15) . .
N8 N7 Fe1 139.89(15) . .
N9 N8 N7 108.85(18) . .
N8 N9 N10 109.35(18) . .
C12 N10 N9 105.13(18) . .
C12 N10 Fe1 134.90(16) . 3_746
N9 N10 Fe1 119.91(15) . 3_746
N2 Fe1 N1 80.25(8) . .
N2 Fe1 N5 96.85(8) . 8_755
N1 Fe1 N5 93.47(8) . 8_755
N2 Fe1 N10 89.74(8) . 3_756
N1 Fe1 N10 90.36(8) . 3_756
N5 Fe1 N10 172.85(8) 8_755 3_756
N2 Fe1 N7 78.96(8) . .
N1 Fe1 N7 159.19(8) . .
N5 Fe1 N7 87.98(8) 8_755 .
N10 Fe1 N7 90.58(8) 3_756 .
N2 Fe1 N3 159.71(8) . .
N1 Fe1 N3 79.50(8) . .
N5 Fe1 N3 85.62(8) 8_755 .
N10 Fe1 N3 89.14(8) 3_756 .
N7 Fe1 N3 121.31(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.344(3) .
C1 C2 1.394(3) .
C1 C6 1.466(3) .
C2 C3 1.390(3) .
C3 C4 1.394(3) .
C4 C5 1.384(3) .
C5 N1 1.352(3) .
C5 C11 1.460(3) .
C6 N2 1.350(3) .
C6 C7 1.387(3) .
C7 C8 1.387(3) .
C8 C9 1.393(3) .
C9 C10 1.386(3) .
C10 N2 1.350(3) .
C10 C12 1.464(3) .
C11 N6 1.331(3) .
C11 N3 1.357(3) .
C12 N10 1.332(3) .
C12 N7 1.342(3) .
N1 Fe1 1.9228(19) .
N2 Fe1 1.9160(19) .
N3 N4 1.335(3) .
N3 Fe1 2.063(2) .
N4 N5 1.321(3) .
N5 N6 1.352(3) .
N5 Fe1 2.002(2) 8_765
N7 N8 1.344(3) .
N7 Fe1 2.040(2) .
N8 N9 1.316(3) .
N9 N10 1.360(3) .
N10 Fe1 2.008(2) 3_746
Fe1 N5 2.002(2) 8_755
Fe1 N10 2.008(2) 3_756
