#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:05:28 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179523 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342040.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_4342040
loop_
_publ_author_name
'Iasco, Olga'
'Rivière, Eric'
'Guillot, Régis'
'Buron-Le Cointe, Marylise'
'Meunier, Jean-François'
'Bousseksou, Azzedine'
'Boillot, Marie-Laure'
_publ_section_title
;
 Fe(II)(pap-5NO2)2 and Fe(II)(qsal-5NO2)2 Schiff-Base Spin-Crossover
 Complexes: A Rare Example with Photomagnetism and Room-Temperature
 Bistability.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1791
_journal_page_last               1799
_journal_paper_doi               10.1021/ic5027043
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C24 H16 Fe N6 O6'
_chemical_formula_sum            'C24 H16 Fe N6 O6'
_chemical_formula_weight         540.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 119.587(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.948(2)
_cell_length_b                   9.0760(8)
_cell_length_c                   11.9420(9)
_cell_measurement_temperature    100(1)
_cell_volume                     2162.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.8903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0465
_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)+(0.0276P)²+2.4025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2224
_reflns_number_total             3294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5027043_si_002.cif
_cod_data_source_block           FeII(pap-5-NO2)2_100K
_cod_depositor_comments
'Adding full bibliography for 4342039--4342041.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4342040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 -0.10814(11) 0.1893(3) 0.6026(2) 0.0174(5) Uani 1 1 d .
H1 H -0.1256 0.2105 0.6563 0.021 Uiso 1 1 calc R
C2 C -0.13983(11) 0.0851(3) 0.5070(2) 0.0190(5) Uani 1 1 d .
H2 H -0.1779 0.0374 0.4974 0.023 Uiso 1 1 calc R
C3 C -0.11505(11) 0.0518(3) 0.4258(2) 0.0196(5) Uani 1 1 d .
H3 H -0.1356 -0.0193 0.3620 0.024 Uiso 1 1 calc R
C4 C -0.05845(11) 0.1271(2) 0.4415(2) 0.0157(5) Uani 1 1 d .
H4 H -0.0409 0.1076 0.3875 0.019 Uiso 1 1 calc R
C5 C -0.02879(10) 0.2309(3) 0.53801(19) 0.0129(4) Uani 1 1 d .
C6 C 0.02883(10) 0.3189(2) 0.5630(2) 0.0128(4) Uani 1 1 d .
H6 H 0.0503 0.3119 0.5144 0.015 Uiso 1 1 calc R
C7 C 0.10135(10) 0.5102(2) 0.70619(19) 0.0124(4) Uani 1 1 d .
C8 C 0.10627(10) 0.5929(3) 0.81182(19) 0.0138(4) Uani 1 1 d .
C9 C 0.15689(11) 0.7003(3) 0.8669(2) 0.0166(5) Uani 1 1 d .
H9 H 0.1599 0.7591 0.9334 0.020 Uiso 1 1 calc R
C10 C 0.20177(11) 0.7191(3) 0.8238(2) 0.0159(5) Uani 1 1 d .
H10 H 0.2356 0.7891 0.8618 0.019 Uiso 1 1 calc R
C11 C 0.19623(10) 0.6319(3) 0.7218(2) 0.0141(5) Uani 1 1 d .
C12 C 0.14588(10) 0.5285(3) 0.6612(2) 0.0135(4) Uani 1 1 d .
H12 H 0.1422 0.4731 0.5925 0.016 Uiso 1 1 calc R
N1 N -0.05282(9) 0.2614(2) 0.62084(16) 0.0134(4) Uani 1 1 d .
N2 N 0.04788(8) 0.4088(2) 0.65946(15) 0.0115(3) Uani 1 1 d .
N3 N 0.24457(9) 0.6492(2) 0.67939(19) 0.0176(4) Uani 1 1 d .
O1 O 0.06386(7) 0.56739(18) 0.85220(13) 0.0158(3) Uani 1 1 d .
O2 O 0.29232(8) 0.7353(2) 0.73962(16) 0.0250(4) Uani 1 1 d .
O3 O 0.23810(8) 0.5768(2) 0.58633(16) 0.0246(4) Uani 1 1 d .
Fe Fe 0.0000 0.41031(6) 0.7500 0.01286(12) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8476 '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 122.4(2) . .
C3 C2 C1 120.0(2) . .
C2 C3 C4 118.5(2) . .
C5 C4 C3 119.3(2) . .
N1 C5 C4 122.0(2) . .
N1 C5 C6 113.04(19) . .
C4 C5 C6 124.98(19) . .
N2 C6 C5 113.77(18) . .
C12 C7 N2 126.30(19) . .
C12 C7 C8 122.1(2) . .
N2 C7 C8 111.58(18) . .
O1 C8 C9 123.1(2) . .
O1 C8 C7 119.2(2) . .
C9 C8 C7 117.79(19) . .
C10 C9 C8 120.7(2) . .
C9 C10 C11 119.5(2) . .
C12 C11 C10 122.01(19) . .
C12 C11 N3 118.71(19) . .
C10 C11 N3 119.3(2) . .
C7 C12 C11 117.8(2) . .
C1 N1 C5 117.77(19) . .
C1 N1 Fe 129.10(15) . .
C5 N1 Fe 113.13(14) . .
C6 N2 C7 127.37(17) . .
C6 N2 Fe 118.53(15) . .
C7 N2 Fe 114.10(13) . .
O3 N3 O2 122.27(18) . .
O3 N3 C11 119.23(19) . .
O2 N3 C11 118.49(19) . .
C8 O1 Fe 111.19(13) . .
N2 Fe N2 179.17(12) . 2_556
N2 Fe N1 81.52(7) . .
N2 Fe N1 97.90(8) 2_556 .
N2 Fe N1 97.90(7) . 2_556
N2 Fe N1 81.52(7) 2_556 2_556
N1 Fe N1 92.62(11) . 2_556
N2 Fe O1 96.64(7) . 2_556
N2 Fe O1 83.97(7) 2_556 2_556
N1 Fe O1 91.70(7) . 2_556
N1 Fe O1 165.29(6) 2_556 2_556
N2 Fe O1 83.97(7) . .
N2 Fe O1 96.64(7) 2_556 .
N1 Fe O1 165.29(6) . .
N1 Fe O1 91.70(7) 2_556 .
O1 Fe O1 87.63(9) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.346(3) .
C1 C2 1.381(3) .
C2 C3 1.378(3) .
C3 C4 1.396(3) .
C4 C5 1.380(3) .
C5 N1 1.377(3) .
C5 C6 1.444(3) .
C6 N2 1.299(3) .
C7 C12 1.379(3) .
C7 N2 1.410(3) .
C7 C8 1.424(3) .
C8 O1 1.303(2) .
C8 C9 1.406(3) .
C9 C10 1.371(3) .
C10 C11 1.405(3) .
C11 C12 1.384(3) .
C11 N3 1.437(3) .
N1 Fe 1.9570(19) .
N2 Fe 1.8841(16) .
N3 O3 1.235(2) .
N3 O2 1.245(2) .
O1 Fe 1.9756(16) .
Fe N2 1.8841(16) 2_556
Fe N1 1.9570(19) 2_556
Fe O1 1.9756(16) 2_556
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_4
N1 C1 C2 C3 -0.1(4) .
C1 C2 C3 C4 -1.0(3) .
C2 C3 C4 C5 0.7(3) .
C3 C4 C5 N1 0.9(3) .
C3 C4 C5 C6 -178.5(2) .
N1 C5 C6 N2 0.9(3) .
C4 C5 C6 N2 -179.7(2) .
C12 C7 C8 O1 -178.0(2) .
N2 C7 C8 O1 0.4(3) .
C12 C7 C8 C9 2.7(3) .
N2 C7 C8 C9 -178.98(19) .
O1 C8 C9 C10 177.6(2) .
C7 C8 C9 C10 -3.0(3) .
C8 C9 C10 C11 1.2(3) .
C9 C10 C11 C12 1.1(3) .
C9 C10 C11 N3 -178.2(2) .
N2 C7 C12 C11 -178.5(2) .
C8 C7 C12 C11 -0.4(3) .
C10 C11 C12 C7 -1.5(3) .
N3 C11 C12 C7 177.87(19) .
C2 C1 N1 C5 1.6(3) .
C2 C1 N1 Fe -179.41(17) .
C4 C5 N1 C1 -2.0(3) .
C6 C5 N1 C1 177.46(19) .
C4 C5 N1 Fe 178.89(17) .
C6 C5 N1 Fe -1.7(2) .
C5 C6 N2 C7 -178.87(19) .
C5 C6 N2 Fe 0.4(3) .
C12 C7 N2 C6 -3.1(4) .
C8 C7 N2 C6 178.6(2) .
C12 C7 N2 Fe 177.51(18) .
C8 C7 N2 Fe -0.8(2) .
C12 C11 N3 O3 3.5(3) .
C10 C11 N3 O3 -177.1(2) .
C12 C11 N3 O2 -175.3(2) .
C10 C11 N3 O2 4.1(3) .
C9 C8 O1 Fe 179.49(17) .
C7 C8 O1 Fe 0.1(2) .
C6 N2 Fe N1 -1.09(16) .
C7 N2 Fe N1 178.31(16) .
C6 N2 Fe N1 90.39(17) 2_556
C7 N2 Fe N1 -90.21(15) 2_556
C6 N2 Fe O1 -91.83(17) 2_556
C7 N2 Fe O1 87.57(15) 2_556
C6 N2 Fe O1 -178.72(17) .
C7 N2 Fe O1 0.68(14) .
C1 N1 Fe N2 -177.5(2) .
C5 N1 Fe N2 1.51(15) .
C1 N1 Fe N2 3.1(2) 2_556
C5 N1 Fe N2 -177.89(15) 2_556
C1 N1 Fe N1 84.89(19) 2_556
C5 N1 Fe N1 -96.10(15) 2_556
C1 N1 Fe O1 -81.0(2) 2_556
C5 N1 Fe O1 97.97(15) 2_556
C1 N1 Fe O1 -168.2(2) .
C5 N1 Fe O1 10.8(4) .
C8 O1 Fe N2 -0.46(14) .
C8 O1 Fe N2 178.97(14) 2_556
C8 O1 Fe N1 -9.7(4) .
C8 O1 Fe N1 97.31(15) 2_556
C8 O1 Fe O1 -97.39(14) 2_556
