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#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210672.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_7210672
loop_
_publ_author_name
'Arcís-Castillo, Zulema'
'Piñeiro-López, Lucía'
'Muñoz, M. Carmen'
'Ballesteros, Rafael'
'Abarca, Belén'
'Real, José Antonio'
_publ_section_title
;
 Structural, magnetic and calorimetric studies of a crystalline phase of
 the spin crossover compound [Fe(tzpy)2(NCSe)2]
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3455
_journal_paper_doi               10.1039/c3ce00003f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C24 H16 Fe N10 Se2'
_chemical_formula_weight         658.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.892(8)
_cell_angle_beta                 71.071(10)
_cell_angle_gamma                74.681(9)
_cell_formula_units_Z            1
_cell_length_a                   8.0832(10)
_cell_length_b                   8.7332(8)
_cell_length_c                   9.2121(8)
_cell_measurement_temperature    120(1)
_cell_volume                     591.40(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.862
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5184
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8644
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0568
_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)+(0.0695P)²+0.3785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2181
_reflns_number_total             3186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00003f.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        591.40(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe Fe 0.0000 0.5000 0.0000 0.0118(2) Uani 1 2 d S
Se Se 0.01933(8) 0.19489(6) -0.41032(6) 0.03000(19) Uani 1 1 d .
N1 N 0.1828(5) 0.3315(4) 0.0669(4) 0.0138(8) Uani 1 1 d .
N2 N 0.1738(6) 0.2166(4) 0.1805(4) 0.0177(8) Uani 1 1 d .
N3 N 0.3471(6) 0.1444(4) 0.1695(4) 0.0158(8) Uani 1 1 d .
N4 N -0.2241(5) 0.4475(4) 0.1544(4) 0.0141(8) Uani 1 1 d .
N5 N -0.0011(5) 0.3661(4) -0.1504(4) 0.0155(8) Uani 1 1 d .
C1 C 0.3538(7) 0.3337(5) -0.0146(5) 0.0148(9) Uani 1 1 d .
C2 C 0.4674(7) 0.2108(5) 0.0505(5) 0.0152(9) Uani 1 1 d .
C3 C 0.6523(7) 0.1467(5) 0.0260(5) 0.0200(10) Uani 1 1 d .
H3 H 0.7370 0.1884 -0.0541 0.024 Uiso 1 1 calc R
C4 C 0.7044(8) 0.0209(5) 0.1236(6) 0.0238(11) Uani 1 1 d .
H4 H 0.8261 -0.0226 0.1100 0.029 Uiso 1 1 calc R
C5 C 0.5757(7) -0.0437(5) 0.2449(5) 0.0216(10) Uani 1 1 d .
H5 H 0.6142 -0.1294 0.3093 0.026 Uiso 1 1 calc R
C6 C 0.3984(7) 0.0169(5) 0.2685(5) 0.0198(10) Uani 1 1 d .
H6 H 0.3136 -0.0251 0.3481 0.024 Uiso 1 1 calc R
C7 C -0.2353(8) 0.3320(5) 0.2721(5) 0.0222(11) Uani 1 1 d .
H7 H -0.1299 0.2641 0.2843 0.027 Uiso 1 1 calc R
C8 C -0.3976(8) 0.3114(5) 0.3746(6) 0.0252(11) Uani 1 1 d .
H8 H -0.3993 0.2301 0.4533 0.030 Uiso 1 1 calc R
C9 C -0.5552(8) 0.4092(5) 0.3612(5) 0.0231(11) Uani 1 1 d .
H9 H -0.6649 0.3958 0.4294 0.028 Uiso 1 1 calc R
C10 C -0.5466(7) 0.5299(5) 0.2423(5) 0.0194(10) Uani 1 1 d .
H10 H -0.6512 0.5996 0.2304 0.023 Uiso 1 1 calc R
C11 C -0.3830(7) 0.5450(4) 0.1429(5) 0.0144(9) Uani 1 1 d .
C12 C 0.0093(7) 0.3002(5) -0.2534(5) 0.0169(9) 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'
Se Se -0.0929 2.2259 '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
N5 Fe N5 180.00(19) 2_565 .
N5 Fe N1 89.15(14) 2_565 .
N5 Fe N1 90.85(14) . .
N5 Fe N1 90.85(14) 2_565 2_565
N5 Fe N1 89.15(14) . 2_565
N1 Fe N1 180.00(19) . 2_565
N5 Fe N4 86.95(15) 2_565 .
N5 Fe N4 93.05(15) . .
N1 Fe N4 99.50(15) . .
N1 Fe N4 80.50(15) 2_565 .
N5 Fe N4 93.05(15) 2_565 2_565
N5 Fe N4 86.95(15) . 2_565
N1 Fe N4 80.50(15) . 2_565
N1 Fe N4 99.50(15) 2_565 2_565
N4 Fe N4 180.0 . 2_565
N2 N1 C1 111.8(4) . .
N2 N1 Fe 133.3(3) . .
C1 N1 Fe 114.9(3) . .
N1 N2 N3 104.6(4) . .
N2 N3 C2 113.1(3) . .
N2 N3 C6 123.5(4) . .
C2 N3 C6 123.4(4) . .
C7 N4 C11 116.3(4) . .
C7 N4 Fe 127.8(3) . .
C11 N4 Fe 115.8(3) . .
C12 N5 Fe 171.2(4) . .
N1 C1 C2 108.0(4) . .
N1 C1 C11 117.5(4) . 2_565
C2 C1 C11 134.5(5) . 2_565
N3 C2 C3 118.9(4) . .
N3 C2 C1 102.5(4) . .
C3 C2 C1 138.6(5) . .
C4 C3 C2 118.1(5) . .
C3 C4 C5 121.0(5) . .
C6 C5 C4 121.1(4) . .
C5 C6 N3 117.5(5) . .
N4 C7 C8 122.5(5) . .
C9 C8 C7 120.6(4) . .
C8 C9 C10 117.9(5) . .
C11 C10 C9 119.5(5) . .
N4 C11 C10 123.2(4) . .
N4 C11 C1 111.3(4) . 2_565
C10 C11 C1 125.4(4) . 2_565
N5 C12 Se 178.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N5 1.952(4) 2_565
Fe N5 1.952(4) .
Fe N1 1.971(3) .
Fe N1 1.971(3) 2_565
Fe N4 2.019(4) .
Fe N4 2.019(4) 2_565
Se C12 1.802(4) .
N1 N2 1.328(5) .
N1 C1 1.345(6) .
N2 N3 1.354(5) .
N3 C2 1.374(6) .
N3 C6 1.386(5) .
N4 C7 1.356(5) .
N4 C11 1.367(6) .
N5 C12 1.156(6) .
C1 C2 1.410(6) .
C1 C11 1.459(6) 2_565
C2 C3 1.406(7) .
C3 C4 1.372(6) .
C4 C5 1.416(7) .
C5 C6 1.348(7) .
C7 C8 1.383(8) .
C8 C9 1.365(7) .
C9 C10 1.393(6) .
C10 C11 1.368(7) .
C11 C1 1.459(6) 2_565
