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#$Date: 2019-11-28 21:57:21 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239505.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_7239505
loop_
_publ_author_name
'Horike, Satoshi'
'Sugimoto, Masayuki'
'Kongpatpanich, Kanokwan'
'Hijikata, Yuh'
'Inukai, Munehiro'
'Umeyama, Daiki'
'Kitao, Shinji'
'Seto, Makoto'
'Kitagawa, Susumu'
_publ_section_title
;
 Fe2+-based layered porous coordination polymers and soft encapsulation of
 guests via redox activity
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              3675
_journal_paper_doi               10.1039/c3ta01414b
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C18 H12 Fe N2 O4'
_chemical_formula_weight         376.15
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                78.436(9)
_cell_angle_beta                 73.667(7)
_cell_angle_gamma                79.609(9)
_cell_formula_units_Z            2
_cell_length_a                   9.0217(19)
_cell_length_b                   10.100(2)
_cell_length_c                   10.108(2)
_cell_measurement_temperature    223(2)
_cell_volume                     858.4(3)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        yadokari
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0407
_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       -13
_diffrn_reflns_number            6872
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.8401
_exptl_absorpt_correction_T_min  0.8401
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0533
_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)+(0.1159P)²+0.1423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                3189
_reflns_number_total             3737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta01414b.txt
_cod_data_source_block           FeCID-1
_cod_original_cell_volume        858.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7239505
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
Fe1 Fe -0.06638(4) 0.37352(4) -0.10412(4) 0.01801(18) Uani 1 1 d .
O2 O -0.0545(3) 1.1591(2) -0.0997(2) 0.0260(5) Uani 1 1 d .
O3 O -0.0842(3) 0.6610(2) -0.0216(2) 0.0266(5) Uani 1 1 d .
O4 O -0.1892(3) 1.2940(2) -0.2355(2) 0.0291(5) Uani 1 1 d .
O5 O -0.1395(3) 0.5710(2) -0.1822(2) 0.0227(5) Uani 1 1 d .
C1 C -0.1211(3) 0.6719(3) -0.1336(3) 0.0203(6) Uani 1 1 d .
N7 N -0.2613(3) 0.3678(2) 0.0832(3) 0.0221(5) Uani 1 1 d .
C8 C -0.4914(3) 0.3700(3) 0.3386(3) 0.0214(6) Uani 1 1 d .
C9 C 0.1411(4) 0.4732(3) -0.3968(3) 0.0295(7) Uani 1 1 d .
H1 H 0.0569 0.5436 -0.3931 0.035 Uiso 1 1 calc R
N1 N 0.1394(3) 0.3775(2) -0.2838(2) 0.0217(5) Uani 1 1 d .
C11 C -0.1300(3) 0.9251(3) -0.1657(3) 0.0218(6) Uani 1 1 d .
H2 H -0.1009 0.9145 -0.0815 0.026 Uiso 1 1 calc R
C12 C 0.3853(3) 0.3733(3) -0.5286(3) 0.0215(6) Uani 1 1 d .
C13 C -0.3708(4) 0.4745(3) 0.1074(3) 0.0312(7) Uani 1 1 d .
H3 H -0.3704 0.5502 0.0360 0.037 Uiso 1 1 calc R
C14 C -0.1553(4) 1.0550(3) -0.2416(3) 0.0239(6) Uani 1 1 d .
C15 C -0.1326(4) 1.1775(3) -0.1891(3) 0.0225(6) Uani 1 1 d .
C16 C 0.2589(4) 0.4748(3) -0.5182(3) 0.0297(7) Uani 1 1 d .
H4 H 0.2534 0.5450 -0.5940 0.036 Uiso 1 1 calc R
C17 C -0.1479(4) 0.8111(3) -0.2150(3) 0.0232(6) Uani 1 1 d .
C18 C -0.4850(4) 0.4801(3) 0.2313(3) 0.0311(7) Uani 1 1 d .
H5 H -0.5582 0.5586 0.2427 0.037 Uiso 1 1 calc R
C19 C -0.1864(5) 0.8279(3) -0.3418(4) 0.0357(8) Uani 1 1 d .
H6 H -0.1963 0.7511 -0.3764 0.043 Uiso 1 1 calc R
C20 C -0.1969(5) 1.0715(3) -0.3668(4) 0.0381(8) Uani 1 1 d .
H7 H -0.2159 1.1591 -0.4169 0.046 Uiso 1 1 calc R
C21 C 0.2628(4) 0.2809(4) -0.2926(3) 0.0340(8) Uani 1 1 d .
H8 H 0.2662 0.2132 -0.2144 0.041 Uiso 1 1 calc R
C22 C 0.3863(4) 0.2750(4) -0.4108(3) 0.0339(8) Uani 1 1 d .
H9 H 0.4704 0.2048 -0.4111 0.041 Uiso 1 1 calc R
C23 C -0.3799(4) 0.2582(4) 0.3129(4) 0.0371(8) Uani 1 1 d .
H10 H -0.3793 0.1804 0.3819 0.045 Uiso 1 1 calc R
C24 C -0.2695(4) 0.2604(4) 0.1861(4) 0.0381(9) Uani 1 1 d .
H11 H -0.1962 0.1824 0.1713 0.046 Uiso 1 1 calc R
C25 C -0.2103(6) 0.9568(4) -0.4175(4) 0.0470(11) Uani 1 1 d .
H12 H -0.2356 0.9669 -0.5034 0.056 Uiso 1 1 calc R
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
O3 Fe1 O5 118.93(8) 2_565 .
O3 Fe1 O2 91.02(8) 2_565 1_545
O5 Fe1 O2 149.77(9) . 1_545
O3 Fe1 N7 88.96(9) 2_565 .
O5 Fe1 N7 93.44(9) . .
O2 Fe1 N7 90.98(9) 1_545 .
O3 Fe1 N1 87.48(9) 2_565 .
O5 Fe1 N1 88.16(9) . .
O2 Fe1 N1 89.24(9) 1_545 .
N7 Fe1 N1 176.43(8) . .
O3 Fe1 O4 150.01(8) 2_565 1_545
O5 Fe1 O4 90.46(8) . 1_545
O2 Fe1 O4 59.33(8) 1_545 1_545
N7 Fe1 O4 95.46(9) . 1_545
N1 Fe1 O4 87.72(9) . 1_545
C15 O2 Fe1 92.52(17) . 1_565
C1 O3 Fe1 155.5(2) . 2_565
C15 O4 Fe1 86.35(18) . 1_565
C1 O5 Fe1 121.95(19) . .
O3 C1 O5 123.6(3) . .
O3 C1 C17 118.6(3) . .
O5 C1 C17 117.8(3) . .
C13 N7 C24 116.1(3) . .
C13 N7 Fe1 122.3(2) . .
C24 N7 Fe1 121.3(2) . .
C23 C8 C18 116.3(3) . .
C23 C8 C12 122.9(3) . 1_456
C18 C8 C12 120.8(3) . 1_456
N1 C9 C16 124.0(3) . .
N1 C9 H1 118.0 . .
C16 C9 H1 118.0 . .
C21 N1 C9 116.0(3) . .
C21 N1 Fe1 123.15(19) . .
C9 N1 Fe1 120.6(2) . .
C17 C11 C14 119.9(3) . .
C17 C11 H2 120.0 . .
C14 C11 H2 120.0 . .
C16 C12 C22 116.3(3) . .
C16 C12 C8 120.5(3) . 1_654
C22 C12 C8 123.1(3) . 1_654
N7 C13 C18 123.8(3) . .
N7 C13 H3 118.1 . .
C18 C13 H3 118.1 . .
C20 C14 C11 120.4(3) . .
C20 C14 C15 120.0(3) . .
C11 C14 C15 119.6(3) . .
O4 C15 O2 121.7(3) . .
O4 C15 C14 119.8(3) . .
O2 C15 C14 118.5(3) . .
C9 C16 C12 120.1(3) . .
C9 C16 H4 119.9 . .
C12 C16 H4 119.9 . .
C19 C17 C11 119.4(3) . .
C19 C17 C1 120.6(3) . .
C11 C17 C1 119.9(3) . .
C8 C18 C13 120.0(3) . .
C8 C18 H5 120.0 . .
C13 C18 H5 120.0 . .
C25 C19 C17 120.6(3) . .
C25 C19 H6 119.7 . .
C17 C19 H6 119.7 . .
C14 C20 C25 119.4(3) . .
C14 C20 H7 120.3 . .
C25 C20 H7 120.3 . .
N1 C21 C22 123.7(3) . .
N1 C21 H8 118.2 . .
C22 C21 H8 118.2 . .
C12 C22 C21 119.8(3) . .
C12 C22 H9 120.1 . .
C21 C22 H9 120.1 . .
C8 C23 C24 120.2(3) . .
C8 C23 H10 119.9 . .
C24 C23 H10 119.9 . .
N7 C24 C23 123.5(3) . .
N7 C24 H11 118.3 . .
C23 C24 H11 118.3 . .
C19 C25 C20 120.2(3) . .
C19 C25 H12 119.9 . .
C20 C25 H12 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 2.051(2) 2_565
Fe1 O5 2.055(2) .
Fe1 O2 2.140(2) 1_545
Fe1 N7 2.191(3) .
Fe1 N1 2.202(3) .
Fe1 O4 2.283(2) 1_545
O2 C15 1.262(4) .
O2 Fe1 2.141(2) 1_565
O3 C1 1.246(3) .
O3 Fe1 2.051(2) 2_565
O4 C15 1.250(4) .
O4 Fe1 2.283(2) 1_565
O5 C1 1.270(3) .
C1 C17 1.497(4) .
N7 C13 1.335(4) .
N7 C24 1.341(4) .
C8 C23 1.384(4) .
C8 C18 1.385(4) .
C8 C12 1.485(4) 1_456
C9 N1 1.338(4) .
C9 C16 1.378(4) .
C9 H1 0.9400 .
N1 C21 1.337(4) .
C11 C17 1.393(4) .
C11 C14 1.396(4) .
C11 H2 0.9400 .
C12 C16 1.385(4) .
C12 C22 1.390(4) .
C12 C8 1.485(4) 1_654
C13 C18 1.384(4) .
C13 H3 0.9400 .
C14 C20 1.390(4) .
C14 C15 1.506(4) .
C16 H4 0.9400 .
C17 C19 1.391(4) .
C18 H5 0.9400 .
C19 C25 1.385(5) .
C19 H6 0.9400 .
C20 C25 1.393(5) .
C20 H7 0.9400 .
C21 C22 1.388(4) .
C21 H8 0.9400 .
C22 H9 0.9400 .
C23 C24 1.384(5) .
C23 H10 0.9400 .
C24 H11 0.9400 .
C25 H12 0.9400 .
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_1
O3 Fe1 O5 C1 -14.7(2) 2_565
O2 Fe1 O5 C1 173.9(2) 1_545
N7 Fe1 O5 C1 76.0(2) .
N1 Fe1 O5 C1 -100.8(2) .
O4 Fe1 O5 C1 171.5(2) 1_545
Fe1 O3 C1 O5 83.1(5) 2_565
Fe1 O3 C1 C17 -97.9(5) 2_565
Fe1 O5 C1 O3 -13.1(4) .
Fe1 O5 C1 C17 167.80(19) .
O3 Fe1 N7 C13 118.7(3) 2_565
O5 Fe1 N7 C13 -0.2(3) .
O2 Fe1 N7 C13 -150.3(3) 1_545
N1 Fe1 N7 C13 116.2(13) .
O4 Fe1 N7 C13 -91.0(3) 1_545
O3 Fe1 N7 C24 -55.3(3) 2_565
O5 Fe1 N7 C24 -174.3(3) .
O2 Fe1 N7 C24 35.7(3) 1_545
N1 Fe1 N7 C24 -57.8(14) .
O4 Fe1 N7 C24 94.9(3) 1_545
C16 C9 N1 C21 1.3(5) .
C16 C9 N1 Fe1 -173.5(3) .
O3 Fe1 N1 C21 49.6(3) 2_565
O5 Fe1 N1 C21 168.6(3) .
O2 Fe1 N1 C21 -41.5(3) 1_545
N7 Fe1 N1 C21 52.0(14) .
O4 Fe1 N1 C21 -100.8(3) 1_545
O3 Fe1 N1 C9 -136.0(3) 2_565
O5 Fe1 N1 C9 -16.9(2) .
O2 Fe1 N1 C9 133.0(2) 1_545
N7 Fe1 N1 C9 -133.5(13) .
O4 Fe1 N1 C9 73.6(2) 1_545
C24 N7 C13 C18 2.1(5) .
Fe1 N7 C13 C18 -172.2(3) .
C17 C11 C14 C20 -0.6(5) .
C17 C11 C14 C15 -178.8(3) .
Fe1 O4 C15 O2 3.7(3) 1_565
Fe1 O4 C15 C14 -175.4(3) 1_565
Fe1 O2 C15 O4 -3.9(3) 1_565
Fe1 O2 C15 C14 175.2(2) 1_565
C20 C14 C15 O4 18.8(5) .
C11 C14 C15 O4 -162.9(3) .
C20 C14 C15 O2 -160.3(3) .
C11 C14 C15 O2 17.9(5) .
N1 C9 C16 C12 0.0(6) .
C22 C12 C16 C9 -1.4(5) .
C8 C12 C16 C9 176.8(3) 1_654
C14 C11 C17 C19 1.9(5) .
C14 C11 C17 C1 -179.9(3) .
O3 C1 C17 C19 178.8(3) .
O5 C1 C17 C19 -2.1(5) .
O3 C1 C17 C11 0.6(4) .
O5 C1 C17 C11 179.7(3) .
C23 C8 C18 C13 -0.5(5) .
C12 C8 C18 C13 -178.9(3) 1_456
N7 C13 C18 C8 -0.9(6) .
C11 C17 C19 C25 -1.4(6) .
C1 C17 C19 C25 -179.6(4) .
C11 C14 C20 C25 -1.2(6) .
C15 C14 C20 C25 176.9(4) .
C9 N1 C21 C22 -1.2(5) .
Fe1 N1 C21 C22 173.4(3) .
C16 C12 C22 C21 1.4(5) .
C8 C12 C22 C21 -176.7(3) 1_654
N1 C21 C22 C12 -0.1(6) .
C18 C8 C23 C24 0.5(6) .
C12 C8 C23 C24 178.9(3) 1_456
C13 N7 C24 C23 -2.1(6) .
Fe1 N7 C24 C23 172.3(3) .
C8 C23 C24 N7 0.9(6) .
C17 C19 C25 C20 -0.4(7) .
C14 C20 C25 C19 1.8(7) .
