#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:28:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180507 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/76/7217632.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_7217632
loop_
_publ_author_name
'Li, Qipeng'
'Tian, Chongbin'
'Zhang, Huabin'
'Qian, Jinjie'
'Du, Shaowu'
_publ_section_title
;
 An alternative strategy to construct Fe(ii)-based MOFs with multifarious
 structures and magnetic behaviors
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9208
_journal_paper_doi               10.1039/C4CE01414F
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C9 H6 Fe N2 O5'
_chemical_formula_weight         278.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.44(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.345(9)
_cell_length_b                   6.916(4)
_cell_length_c                   14.615(9)
_cell_measurement_temperature    173(2)
_cell_volume                     914.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6734
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.661
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_refine_diff_density_max         0.596
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                1804
_reflns_number_total             2050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01414f2.cif
_cod_data_source_block           a6
_cod_depositor_comments
'Adding full bibliography for 7217628--7217633.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7217632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.39173(4) -0.31614(5) 0.52139(2) 0.01125(17) Uani 1 1 d .
O4 O 0.3562(2) -0.2057(2) 0.38187(13) 0.0141(4) Uani 1 1 d .
O3 O 0.31174(19) 0.0160(3) 0.26779(12) 0.0178(4) Uani 1 1 d .
O5 O 0.4801(2) -0.4697(3) 0.65029(12) 0.0200(4) Uani 1 1 d .
H5A H 0.4431 -0.5942 0.6595 0.024 Uiso 1 1 calc R
H5B H 0.5563 -0.4133 0.6983 0.024 Uiso 1 1 calc R
O2 O 0.2501(2) 0.4719(2) 0.46803(13) 0.0194(4) Uani 1 1 d .
O1 O 0.39576(19) 0.2187(3) 0.45817(12) 0.0167(4) Uani 1 1 d .
N2 N -0.2684(2) 0.1351(3) 0.40685(13) 0.0124(4) Uani 1 1 d .
N1 N -0.2458(2) -0.1394(3) 0.33116(14) 0.0146(4) Uani 1 1 d .
H1B H -0.2705 -0.2497 0.3014 0.017 Uiso 1 1 calc R
C3 C 0.1350(3) 0.1774(3) 0.41224(17) 0.0102(5) Uani 1 1 d .
C5 C -0.1219(2) 0.1187(3) 0.39842(15) 0.0100(4) Uani 1 1 d .
C6 C -0.1091(2) -0.0547(3) 0.35147(15) 0.0118(5) Uani 1 1 d .
C9 C 0.2705(3) 0.2988(3) 0.44812(17) 0.0135(5) Uani 1 1 d .
C8 C 0.2835(2) -0.0651(3) 0.33790(15) 0.0112(4) Uani 1 1 d .
C2 C 0.1451(2) 0.0004(3) 0.36520(15) 0.0101(4) Uani 1 1 d .
C7 C -0.3356(3) -0.0218(4) 0.36529(16) 0.0150(5) Uani 1 1 d .
H7A H -0.4370 -0.0490 0.3600 0.018 Uiso 1 1 calc R
C4 C 0.0007(3) 0.2366(3) 0.42884(16) 0.0124(5) Uani 1 1 d .
H4A H -0.0064 0.3551 0.4603 0.015 Uiso 1 1 calc R
C1 C 0.0232(3) -0.1176(3) 0.33400(16) 0.0128(4) Uani 1 1 d .
H1A H 0.0294 -0.2360 0.3022 0.015 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'
Fe Fe 0.3463 0.8444 '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'
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
O2 Fe1 O1 145.32(7) 1_545 3_656
O2 Fe1 O4 87.67(8) 1_545 .
O1 Fe1 O4 86.30(8) 3_656 .
O2 Fe1 O5 92.98(9) 1_545 .
O1 Fe1 O5 83.55(9) 3_656 .
O4 Fe1 O5 163.06(7) . .
O2 Fe1 N2 103.58(9) 1_545 3_556
O1 Fe1 N2 110.88(9) 3_656 3_556
O4 Fe1 N2 106.56(8) . 3_556
O5 Fe1 N2 89.75(8) . 3_556
C8 O4 Fe1 134.36(15) . .
Fe1 O5 H5A 120.0 . .
Fe1 O5 H5B 120.0 . .
H5A O5 H5B 120.0 . .
C9 O2 Fe1 131.62(18) . 1_565
C9 O1 Fe1 134.90(17) . 3_656
C7 N2 C5 104.72(19) . .
C7 N2 Fe1 116.88(16) . 3_556
C5 N2 Fe1 137.88(16) . 3_556
C7 N1 C6 107.1(2) . .
C7 N1 H1B 126.4 . .
C6 N1 H1B 126.4 . .
C4 C3 C2 120.5(2) . .
C4 C3 C9 119.5(2) . .
C2 C3 C9 120.0(2) . .
C4 C5 C6 119.8(2) . .
C4 C5 N2 131.9(2) . .
C6 C5 N2 108.3(2) . .
N1 C6 C1 130.5(2) . .
N1 C6 C5 106.5(2) . .
C1 C6 C5 123.0(2) . .
O2 C9 O1 125.3(2) . .
O2 C9 C3 116.7(2) . .
O1 C9 C3 118.0(2) . .
O3 C8 O4 124.3(2) . .
O3 C8 C2 116.7(2) . .
O4 C8 C2 118.75(19) . .
C1 C2 C3 121.4(2) . .
C1 C2 C8 115.1(2) . .
C3 C2 C8 123.3(2) . .
N2 C7 N1 113.3(2) . .
N2 C7 H7A 123.3 . .
N1 C7 H7A 123.3 . .
C5 C4 C3 118.6(2) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C2 C1 C6 116.8(2) . .
C2 C1 H1A 121.6 . .
C6 C1 H1A 121.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.999(2) 1_545
Fe1 O1 2.047(3) 3_656
Fe1 O4 2.125(2) .
Fe1 O5 2.141(2) .
Fe1 N2 2.144(2) 3_556
O4 C8 1.266(3) .
O3 C8 1.252(3) .
O5 H5A 0.9500 .
O5 H5B 0.9500 .
O2 C9 1.258(3) .
O2 Fe1 1.999(2) 1_565
O1 C9 1.270(3) .
O1 Fe1 2.047(3) 3_656
N2 C7 1.323(3) .
N2 C5 1.410(3) .
N2 Fe1 2.144(2) 3_556
N1 C7 1.350(3) .
N1 C6 1.369(3) .
N1 H1B 0.8800 .
C3 C4 1.398(3) .
C3 C2 1.419(3) .
C3 C9 1.500(3) .
C5 C4 1.386(3) .
C5 C6 1.401(3) .
C6 C1 1.393(3) .
C8 C2 1.515(3) .
C2 C1 1.383(3) .
C7 H7A 0.9500 .
C4 H4A 0.9500 .
C1 H1A 0.9500 .
