#------------------------------------------------------------------------------
#$Date: 2017-02-04 16:03:03 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041507.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_7041507
loop_
_publ_author_name
'Deng, Yi-Fei'
'Han, Tian'
'Xue, Wei'
'Hayashi, Naoaki'
'Kageyama, Hiroshi'
'Zheng, Yan-Zhen'
_publ_section_title
;
 An Ising iron(ii) chain exhibits a large finite-size energy barrier and
 "hard" magnetic behaviour.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1449
_journal_page_last               1454
_journal_paper_doi               10.1039/c6dt03943j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C7 H7 Fe N7 O2'
_chemical_formula_weight         277.05
_chemical_name_systematic        '[Fe(N3)2(4-mpc)]n'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-17 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                106.749(5)
_cell_angle_beta                 104.441(4)
_cell_angle_gamma                96.194(5)
_cell_formula_units_Z            2
_cell_length_a                   6.400(2)
_cell_length_b                   8.580(3)
_cell_length_c                   10.802(4)
_cell_measurement_reflns_used    3206
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.53
_cell_volume                     539.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7405
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.396
_diffrn_reflns_theta_min         2.060
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       plate
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.833
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0905P)²+1.1828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1932
_reflns_number_total             2419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03943j2.cif
_cod_data_source_block           b
_cod_depositor_comments          'Adding full bibliography for 7041507.cif.'
_cod_original_cell_volume        539.6(4)
_cod_database_code               7041507
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O2 O -0.0295(5) 0.8795(4) 0.7929(3) 0.0403(8) Uani 1 1 d . . .
Fe1 Fe 0.5000 1.0000 1.0000 0.0248(2) Uani 1 2 d S . P
Fe2 Fe 0.0000 1.0000 1.0000 0.0257(2) Uani 1 2 d S . P
N3 N 0.3104(6) 0.8705(5) 1.1835(4) 0.0378(9) Uani 1 1 d . . .
N4 N 0.2577(5) 0.8695(5) 1.0675(4) 0.0334(8) Uani 1 1 d . . .
N5 N 0.2816(5) 1.1820(4) 1.0131(4) 0.0309(8) Uani 1 1 d . . .
N6 N 0.3413(6) 1.3111(5) 1.1020(4) 0.0422(10) Uani 1 1 d . . .
N7 N 0.3997(9) 1.4382(6) 1.1862(7) 0.081(2) Uani 1 1 d . . .
N2 N 0.3603(9) 0.8703(7) 1.2930(5) 0.0609(13) Uani 1 1 d . . .
O1 O 0.3230(5) 0.8733(4) 0.8000(3) 0.0405(8) Uani 1 1 d . . .
C2 C 0.0578(6) 0.7751(5) 0.5887(4) 0.0286(8) Uani 1 1 d . . .
C1 C 0.1224(6) 0.8501(5) 0.7411(4) 0.0292(8) Uani 1 1 d . . .
C3 C 0.1974(7) 0.6881(6) 0.5283(4) 0.0362(10) Uani 1 1 d . . .
H3 H 0.3311 0.6786 0.5814 0.043 Uiso 1 1 calc R U .
C7 C -0.1377(7) 0.7908(6) 0.5063(4) 0.0378(10) Uani 1 1 d . . .
H7 H -0.2338 0.8486 0.5441 0.045 Uiso 1 1 calc R U .
C6 C -0.1885(7) 0.7201(6) 0.3680(5) 0.0408(10) Uani 1 1 d . . .
H6 H -0.3173 0.7330 0.3123 0.049 Uiso 1 1 calc R U .
C4 C 0.1381(7) 0.6166(6) 0.3911(4) 0.0389(10) Uani 1 1 d . . .
H4 H 0.2302 0.5564 0.3511 0.047 Uiso 1 1 calc R U .
C5 C -0.1117(9) 0.5560(7) 0.1647(5) 0.0528(14) Uani 1 1 d . . .
H5A H -0.1542 0.4379 0.1408 0.079 Uiso 1 1 calc R U .
H5B H 0.0129 0.5811 0.1346 0.079 Uiso 1 1 calc R U .
H5C H -0.2319 0.5991 0.1224 0.079 Uiso 1 1 calc R U .
N1 N -0.0530(6) 0.6328(5) 0.3132(3) 0.0355(8) 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'
O O 0.0106 0.0060 '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
C1 O2 Fe2 127.5(3) . .
O1 Fe1 O1 180.0 2_677 .
O1 Fe1 N4 90.22(14) 2_677 2_677
O1 Fe1 N4 89.78(14) . 2_677
O1 Fe1 N4 89.78(14) 2_677 .
O1 Fe1 N4 90.22(14) . .
N4 Fe1 N4 180.00(18) 2_677 .
O1 Fe1 N5 88.89(13) 2_677 .
O1 Fe1 N5 91.11(13) . .
N4 Fe1 N5 97.59(14) 2_677 .
N4 Fe1 N5 82.41(14) . .
O1 Fe1 N5 91.11(13) 2_677 2_677
O1 Fe1 N5 88.89(13) . 2_677
N4 Fe1 N5 82.41(14) 2_677 2_677
N4 Fe1 N5 97.59(14) . 2_677
N5 Fe1 N5 180.0 . 2_677
O2 Fe2 O2 180.00(8) 2_577 .
O2 Fe2 N4 92.14(13) 2_577 2_577
O2 Fe2 N4 87.86(13) . 2_577
O2 Fe2 N4 87.86(13) 2_577 .
O2 Fe2 N4 92.14(13) . .
N4 Fe2 N4 180.0 2_577 .
O2 Fe2 N5 89.74(13) 2_577 2_577
O2 Fe2 N5 90.26(13) . 2_577
N4 Fe2 N5 82.85(14) 2_577 2_577
N4 Fe2 N5 97.14(14) . 2_577
O2 Fe2 N5 90.26(13) 2_577 .
O2 Fe2 N5 89.74(13) . .
N4 Fe2 N5 97.15(14) 2_577 .
N4 Fe2 N5 82.86(14) . .
N5 Fe2 N5 180.0 2_577 .
N2 N3 N4 179.6(5) . .
N3 N4 Fe2 120.1(3) . .
N3 N4 Fe1 117.9(3) . .
Fe2 N4 Fe1 93.66(15) . .
N6 N5 Fe2 121.2(3) . .
N6 N5 Fe1 119.3(3) . .
Fe2 N5 Fe1 93.20(14) . .
N7 N6 N5 178.5(6) . .
C1 O1 Fe1 130.4(3) . .
C7 C2 C3 118.5(4) . .
C7 C2 C1 121.9(4) . .
C3 C2 C1 119.6(4) . .
O1 C1 O2 127.9(4) . .
O1 C1 C2 115.2(3) . .
O2 C1 C2 116.9(3) . .
C4 C3 C2 120.0(4) . .
C6 C7 C2 119.5(4) . .
N1 C6 C7 120.4(4) . .
N1 C4 C3 120.4(4) . .
C6 N1 C4 121.1(4) . .
C6 N1 C5 119.6(4) . .
C4 N1 C5 119.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.251(5) .
O2 Fe2 2.127(3) .
Fe1 O1 2.071(3) 2_677
Fe1 O1 2.071(3) .
Fe1 N4 2.202(4) 2_677
Fe1 N4 2.202(4) .
Fe1 N5 2.203(3) .
Fe1 N5 2.203(3) 2_677
Fe2 O2 2.127(3) 2_577
Fe2 N4 2.185(4) 2_577
Fe2 N4 2.185(4) .
Fe2 N5 2.201(3) 2_577
Fe2 N5 2.201(3) .
N3 N2 1.146(6) .
N3 N4 1.210(5) .
N5 N6 1.187(5) .
N6 N7 1.152(6) .
O1 C1 1.247(5) .
C2 C7 1.388(6) .
C2 C3 1.391(6) .
C2 C1 1.512(5) .
C3 C4 1.365(6) .
C7 C6 1.377(6) .
C6 N1 1.343(6) .
C4 N1 1.346(6) .
C5 N1 1.478(6) .
