#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:28:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180507 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/76/7217628.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_7217628
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            'C26 H19 Fe2 N5 O9'
_chemical_formula_weight         657.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                105.645(11)
_cell_angle_beta                 101.222(9)
_cell_angle_gamma                112.358(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4839(18)
_cell_length_b                   11.840(3)
_cell_length_c                   14.034(2)
_cell_measurement_reflns_used    4114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0055
_cell_volume                     1462.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11199
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.051
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0352
_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          0.1121
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                5724
_reflns_number_total             6486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01414f2.cif
_cod_data_source_block           a1
_cod_depositor_comments
'Adding full bibliography for 7217628--7217633.cif.'
_cod_original_cell_volume        1462.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217628
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 -0.18612(3) 1.00651(2) -0.214139(18) 0.01465(10) Uani 1 1 d .
Fe2 Fe -0.55220(3) 0.72517(2) -0.308615(18) 0.01479(10) Uani 1 1 d .
N1 N 0.04902(18) 1.06856(16) -0.15900(12) 0.0178(3) Uani 1 1 d .
C1 C 0.1111(2) 1.10811(18) -0.05513(14) 0.0170(4) Uani 1 1 d .
H1A H 0.0513 1.1043 -0.0138 0.020 Uiso 1 1 calc R
C2 C 0.2596(2) 1.15451(18) -0.00573(14) 0.0162(3) Uani 1 1 d .
C3 C 0.3493(2) 1.1590(2) -0.06714(15) 0.0246(4) Uani 1 1 d .
H3A H 0.4498 1.1923 -0.0367 0.030 Uiso 1 1 calc R
C5 C 0.1357(2) 1.0692(2) -0.21787(15) 0.0230(4) Uani 1 1 d .
H5A H 0.0939 1.0396 -0.2903 0.028 Uiso 1 1 calc R
C4 C 0.2843(2) 1.1119(2) -0.17603(16) 0.0295(5) Uani 1 1 d .
H4A H 0.3403 1.1093 -0.2197 0.035 Uiso 1 1 calc R
O1 O 0.44759(14) 1.25845(13) 0.16001(10) 0.0190(3) Uani 1 1 d .
O2 O 0.21583(15) 1.14511(14) 0.15080(10) 0.0202(3) Uani 1 1 d .
N3 N -0.72588(18) 0.74846(16) -0.24784(12) 0.0186(3) Uani 1 1 d .
C6 C 0.3120(2) 1.18928(18) 0.11118(14) 0.0162(3) Uani 1 1 d .
C13 C -0.6945(2) 0.79991(19) -0.14373(14) 0.0189(4) Uani 1 1 d .
H13A H -0.5996 0.8292 -0.1009 0.023 Uiso 1 1 calc R
C14 C -0.7956(2) 0.81208(18) -0.09595(14) 0.0173(4) Uani 1 1 d .
C15 C -0.9361(2) 0.77301(19) -0.15917(14) 0.0198(4) Uani 1 1 d .
H15A H -1.0063 0.7802 -0.1299 0.024 Uiso 1 1 calc R
N2 N -0.16336(18) 1.16589(16) -0.27049(12) 0.0192(3) Uani 1 1 d .
C11 C -0.2400(2) 1.13734(19) -0.36964(14) 0.0197(4) Uani 1 1 d .
H11A H -0.2953 1.0491 -0.4144 0.024 Uiso 1 1 calc R
C8 C -0.0764(3) 1.3948(2) -0.24012(17) 0.0340(5) Uani 1 1 d .
H8A H -0.0186 1.4822 -0.1943 0.041 Uiso 1 1 calc R
C7 C -0.0827(2) 1.2936(2) -0.20701(15) 0.0256(4) Uani 1 1 d .
H7A H -0.0291 1.3148 -0.1381 0.031 Uiso 1 1 calc R
C10 C -0.2405(2) 1.23289(19) -0.40842(14) 0.0209(4) Uani 1 1 d .
C9 C -0.1565(3) 1.3649(2) -0.34178(16) 0.0292(5) Uani 1 1 d .
H9A H -0.1544 1.4317 -0.3653 0.035 Uiso 1 1 calc R
O9 O -0.42541(14) 0.94110(13) -0.25753(10) 0.0178(3) Uani 1 1 d .
O8 O -0.60323(15) 0.30250(13) -0.61835(11) 0.0223(3) Uani 1 1 d .
O5 O -0.84115(15) 0.87205(14) 0.06435(10) 0.0204(3) Uani 1 1 d .
O7 O -0.78934(15) 0.11131(13) -0.63973(10) 0.0194(3) Uani 1 1 d .
O3 O -0.33498(16) 1.28485(14) -0.54821(10) 0.0229(3) Uani 1 1 d .
O4 O -0.39931(19) 1.07212(15) -0.57653(12) 0.0347(4) Uani 1 1 d .
N4 N -0.67302(18) 0.51021(16) -0.36559(12) 0.0187(3) Uani 1 1 d .
O6 O -0.61211(16) 0.91699(18) 0.07018(11) 0.0341(4) Uani 1 1 d .
C23 C -0.6653(2) 0.43986(18) -0.45485(14) 0.0172(4) Uani 1 1 d .
H23A H -0.6142 0.4853 -0.4909 0.021 Uiso 1 1 calc R
C18 C -0.7451(2) 0.87117(19) 0.02246(14) 0.0188(4) Uani 1 1 d .
C24 C -0.7050(2) 0.23382(18) -0.59311(13) 0.0162(3) Uani 1 1 d .
C17 C -0.8627(2) 0.7106(2) -0.30849(14) 0.0215(4) Uani 1 1 d .
H17A H -0.8868 0.6748 -0.3810 0.026 Uiso 1 1 calc R
C16 C -0.9693(2) 0.7227(2) -0.26769(15) 0.0229(4) Uani 1 1 d .
H16A H -1.0619 0.6975 -0.3122 0.027 Uiso 1 1 calc R
C12 C -0.3326(2) 1.19203(19) -0.52058(14) 0.0209(4) Uani 1 1 d .
C22 C -0.7292(2) 0.30341(19) -0.49636(14) 0.0191(4) Uani 1 1 d .
C19 C -0.7485(3) 0.4438(2) -0.31528(17) 0.0290(5) Uani 1 1 d .
H19A H -0.7546 0.4911 -0.2531 0.035 Uiso 1 1 calc R
C21 C -0.8096(3) 0.2355(2) -0.44433(18) 0.0340(5) Uani 1 1 d .
H21A H -0.8567 0.1437 -0.4709 0.041 Uiso 1 1 calc R
C20 C -0.8181(3) 0.3071(2) -0.3523(2) 0.0423(7) Uani 1 1 d .
H20A H -0.8702 0.2640 -0.3155 0.051 Uiso 1 1 calc R
C25 C 0.6694(8) 1.4856(6) -0.0397(6) 0.133(3) Uani 1 1 d .
N5 N 0.7302(7) 1.5005(8) 0.0428(5) 0.196(4) Uani 1 1 d .
C26 C 0.5926(9) 1.4594(7) -0.1436(5) 0.152(3) Uani 1 1 d .
H26A H 0.5692 1.5299 -0.1452 0.228 Uiso 1 1 calc R
H26B H 0.5040 1.3779 -0.1700 0.228 Uiso 1 1 calc R
H26C H 0.6523 1.4524 -0.1866 0.228 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
O7 Fe1 O5 179.46(6) 2_464 2_475
O7 Fe1 O2 94.12(6) 2_464 2_575
O5 Fe1 O2 86.00(6) 2_475 2_575
O7 Fe1 N2 89.48(6) 2_464 .
O5 Fe1 N2 90.42(6) 2_475 .
O2 Fe1 N2 175.78(6) 2_575 .
O7 Fe1 N1 91.87(6) 2_464 .
O5 Fe1 N1 87.61(6) 2_475 .
O2 Fe1 N1 87.69(6) 2_575 .
N2 Fe1 N1 94.41(6) . .
O7 Fe1 O9 91.53(5) 2_464 .
O5 Fe1 O9 89.00(5) 2_475 .
O2 Fe1 O9 88.64(5) 2_575 .
N2 Fe1 O9 89.06(6) . .
N1 Fe1 O9 175.17(5) . .
O3 Fe2 O1 175.79(6) 2_474 2_575
O3 Fe2 O8 86.32(6) 2_474 2_464
O1 Fe2 O8 97.69(6) 2_575 2_464
O3 Fe2 N4 88.48(6) 2_474 .
O1 Fe2 N4 93.00(6) 2_575 .
O8 Fe2 N4 87.14(6) 2_464 .
O3 Fe2 O9 90.16(5) 2_474 .
O1 Fe2 O9 88.54(5) 2_575 .
O8 Fe2 O9 90.21(5) 2_464 .
N4 Fe2 O9 177.09(5) . .
O3 Fe2 N3 88.63(6) 2_474 .
O1 Fe2 N3 87.38(6) 2_575 .
O8 Fe2 N3 174.83(6) 2_464 .
N4 Fe2 N3 91.59(6) . .
O9 Fe2 N3 90.94(6) . .
C1 N1 C5 117.30(17) . .
C1 N1 Fe1 115.67(12) . .
C5 N1 Fe1 127.02(13) . .
N1 C1 C2 123.74(17) . .
C1 C2 C3 118.45(17) . .
C1 C2 C6 117.54(17) . .
C3 C2 C6 123.89(17) . .
C2 C3 C4 118.15(19) . .
N1 C5 C4 123.12(18) . .
C5 C4 C3 119.12(19) . .
C6 O1 Fe2 124.37(12) . 2_575
C6 O2 Fe1 126.24(12) . 2_575
C13 N3 C17 117.07(17) . .
C13 N3 Fe2 118.31(13) . .
C17 N3 Fe2 124.58(13) . .
O2 C6 O1 125.93(16) . .
O2 C6 C2 116.43(16) . .
O1 C6 C2 117.63(16) . .
N3 C13 C14 123.87(17) . .
C15 C14 C13 118.52(17) . .
C15 C14 C18 123.34(17) . .
C13 C14 C18 118.11(16) . .
C14 C15 C16 118.30(18) . .
C11 N2 C7 117.87(17) . .
C11 N2 Fe1 119.74(13) . .
C7 N2 Fe1 122.22(13) . .
N2 C11 C10 123.08(17) . .
C9 C8 C7 119.40(19) . .
N2 C7 C8 122.53(18) . .
C11 C10 C9 118.47(17) . .
C11 C10 C12 119.66(17) . .
C9 C10 C12 121.86(18) . .
C8 C9 C10 118.64(19) . .
Fe2 O9 Fe1 112.07(6) . .
C24 O8 Fe2 137.02(13) . 2_464
C18 O5 Fe1 128.79(12) . 2_475
C24 O7 Fe1 126.67(12) . 2_464
C12 O3 Fe2 129.11(12) . 2_474
C19 N4 C23 117.64(17) . .
C19 N4 Fe2 124.61(13) . .
C23 N4 Fe2 117.67(12) . .
N4 C23 C22 123.65(17) . .
O6 C18 O5 125.72(17) . .
O6 C18 C14 117.25(17) . .
O5 C18 C14 117.01(16) . .
O8 C24 O7 126.79(17) . .
O8 C24 C22 116.95(16) . .
O7 C24 C22 116.26(16) . .
N3 C17 C16 122.96(17) . .
C17 C16 C15 119.22(17) . .
O4 C12 O3 126.20(17) . .
O4 C12 C10 117.89(17) . .
O3 C12 C10 115.92(17) . .
C23 C22 C21 118.14(17) . .
C23 C22 C24 119.52(17) . .
C21 C22 C24 122.29(17) . .
N4 C19 C20 122.50(19) . .
C20 C21 C22 118.6(2) . .
C21 C20 C19 119.5(2) . .
N5 C25 C26 176.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O7 2.0485(13) 2_464
Fe1 O5 2.0955(13) 2_475
Fe1 O2 2.1569(14) 2_575
Fe1 N2 2.1859(17) .
Fe1 N1 2.1883(17) .
Fe1 O9 2.2220(14) .
Fe2 O3 2.0712(13) 2_474
Fe2 O1 2.0784(13) 2_575
Fe2 O8 2.1653(14) 2_464
Fe2 N4 2.1855(17) .
Fe2 O9 2.2073(14) .
Fe2 N3 2.2312(17) .
N1 C1 1.341(2) .
N1 C5 1.341(3) .
C1 C2 1.389(3) .
C2 C3 1.390(3) .
C2 C6 1.509(2) .
C3 C4 1.399(3) .
C5 C4 1.383(3) .
O1 C6 1.262(2) .
O1 Fe2 2.0784(13) 2_575
O2 C6 1.254(2) .
O2 Fe1 2.1569(14) 2_575
N3 C13 1.340(2) .
N3 C17 1.346(2) .
C13 C14 1.390(3) .
C14 C15 1.386(3) .
C14 C18 1.510(2) .
C15 C16 1.393(3) .
N2 C11 1.342(2) .
N2 C7 1.343(2) .
C11 C10 1.382(3) .
C8 C9 1.379(3) .
C8 C7 1.381(3) .
C10 C9 1.392(3) .
C10 C12 1.512(2) .
O8 C24 1.252(2) .
O8 Fe2 2.1653(14) 2_464
O5 C18 1.263(2) .
O5 Fe1 2.0955(13) 2_475
O7 C24 1.265(2) .
O7 Fe1 2.0485(13) 2_464
O3 C12 1.267(2) .
O3 Fe2 2.0712(13) 2_474
O4 C12 1.245(2) .
N4 C19 1.337(3) .
N4 C23 1.341(2) .
O6 C18 1.245(2) .
C23 C22 1.384(3) .
C24 C22 1.509(2) .
C17 C16 1.387(3) .
C22 C21 1.390(3) .
C19 C20 1.386(3) .
C21 C20 1.381(3) .
C25 N5 1.138(7) .
C25 C26 1.407(8) .
