#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:36:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180400 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/69/7206955.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_7206955
loop_
_publ_author_name
'Yong, Guo-Ping'
'Li, Ying-Zhou'
'Zhang, Yi-Man'
'She, Wen-Long'
_publ_section_title
;
 Magnetic and luminescent properties of Cd(ii)- and Fe(ii)-anion radical
 frameworks: various networks or structures influenced by metal ion sizes
 or in situ forming mechanisms of anion radical ligand
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1439
_journal_paper_doi               10.1039/c1ce05641g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C64 H40 Fe3 N16 O8'
_chemical_formula_weight         1328.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           133
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2b'
_symmetry_space_group_name_H-M   'P 42/n b c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   16.172(5)
_cell_length_b                   16.172(5)
_cell_length_c                   19.553(5)
_cell_measurement_temperature    150(2)
_cell_volume                     5114(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10849
_diffrn_reflns_theta_full        24.19
_diffrn_reflns_theta_max         24.19
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0539
_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)+(0.0952P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                923
_reflns_number_total             2044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05641g.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P4(2)/nbc
_cod_database_code               7206955
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y, x, -z+1/2'
'y, -x+1/2, z+1/2'
'-y+1/2, x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -y, z'
'y-1/2, x-1/2, z-1/2'
'-y, -x, z-1/2'
'-y, x-1/2, -z-1/2'
'y-1/2, -x, -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 0.60965(9) 0.2500 0.5000 0.0680(5) Uani 1 2 d S
Fe2 Fe 0.7500 0.2500 0.2500 0.0564(5) Uani 1 4 d S
C1 C 0.5766(4) 0.4166(4) 0.5683(2) 0.0560(18) Uani 1 1 d .
C2 C 0.5348(4) 0.3839(5) 0.6237(3) 0.073(2) Uani 1 1 d .
H2A H 0.5307 0.3270 0.6297 0.088 Uiso 1 1 calc R
C3 C 0.4999(5) 0.4369(5) 0.6694(3) 0.076(2) Uani 1 1 d .
H3A H 0.4722 0.4157 0.7072 0.091 Uiso 1 1 calc R
C4 C 0.5047(4) 0.5213(4) 0.6607(3) 0.068(2) Uani 1 1 d .
H4A H 0.4800 0.5560 0.6927 0.081 Uiso 1 1 calc R
C5 C 0.5446(4) 0.5543(4) 0.6071(3) 0.070(2) Uani 1 1 d .
H5A H 0.5471 0.6113 0.6011 0.084 Uiso 1 1 calc R
C6 C 0.6228(4) 0.5177(4) 0.5008(3) 0.0567(16) Uani 1 1 d .
H6A H 0.6351 0.5694 0.4827 0.068 Uiso 1 1 calc R
C7 C 0.6418(4) 0.4429(4) 0.4735(3) 0.0530(17) Uani 1 1 d .
C8 C 0.6800(4) 0.4189(4) 0.4095(3) 0.0527(17) Uani 1 1 d .
C9 C 0.7247(4) 0.5564(4) 0.3614(3) 0.067(2) Uani 1 1 d .
H9A H 0.7106 0.5873 0.3998 0.081 Uiso 1 1 calc R
C10 C 0.7553(5) 0.5945(4) 0.3060(3) 0.0702(19) Uani 1 1 d .
H10A H 0.7619 0.6516 0.3063 0.084 Uiso 1 1 calc R
C11 C 0.7772(4) 0.5502(4) 0.2485(3) 0.066(2) Uani 1 1 d .
H11A H 0.7975 0.5778 0.2103 0.079 Uiso 1 1 calc R
C12 C 0.7693(4) 0.4672(4) 0.2474(3) 0.0596(19) Uani 1 1 d .
H12A H 0.7852 0.4376 0.2088 0.072 Uiso 1 1 calc R
C13 C 0.7372(4) 0.4257(4) 0.3043(2) 0.0510(17) Uani 1 1 d .
C14 C 0.6835(4) 0.3395(4) 0.3806(3) 0.0531(17) Uani 1 1 d .
C15 C 0.4328(10) 0.2500 0.5000 0.170(10) Uani 1 2 d SD
C16 C 0.3368(6) 0.2500 0.5000 0.076(3) Uani 1 2 d SD
C17 C 0.2907(4) 0.2507(6) 0.4393(3) 0.078(2) Uani 1 1 d .
H17A H 0.3185 0.2523 0.3977 0.117 Uiso 1 1 calc R
N1 N 0.6131(3) 0.3808(3) 0.5155(2) 0.0586(14) Uani 1 1 d .
N2 N 0.5820(3) 0.5011(4) 0.5606(2) 0.0576(15) Uani 1 1 d .
N3 N 0.7188(3) 0.3464(3) 0.3149(2) 0.0505(13) Uani 1 1 d .
N4 N 0.7140(3) 0.4726(3) 0.3617(2) 0.0513(14) Uani 1 1 d .
O1 O 0.6571(3) 0.2709(3) 0.40435(18) 0.0585(12) Uani 1 1 d .
O2 O 0.4664(5) 0.2677(6) 0.4494(8) 0.254(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
O1 Fe1 O1 136.0(3) 3_556 .
O1 Fe1 N1 87.50(16) 3_556 3_556
O1 Fe1 N1 91.37(16) . 3_556
O1 Fe1 N1 91.37(16) 3_556 .
O1 Fe1 N1 87.50(16) . .
N1 Fe1 N1 177.0(3) 3_556 .
N3 Fe2 N3 112.02(14) 15_656 .
N3 Fe2 N3 104.5(3) 15_656 16_666
N3 Fe2 N3 112.02(14) . 16_666
N3 Fe2 N3 112.02(14) 15_656 2_655
N3 Fe2 N3 104.5(3) . 2_655
N3 Fe2 N3 112.02(14) 16_666 2_655
N1 C1 N2 108.7(5) . .
N1 C1 C2 131.5(7) . .
N2 C1 C2 119.8(6) . .
C3 C2 C1 118.4(7) . .
C2 C3 C4 121.4(7) . .
C5 C4 C3 121.2(6) . .
C4 C5 N2 118.2(6) . .
C7 C6 N2 105.7(5) . .
C6 C7 N1 109.8(5) . .
C6 C7 C8 132.5(6) . .
N1 C7 C8 117.6(6) . .
N4 C8 C14 106.5(5) . .
N4 C8 C7 125.7(6) . .
C14 C8 C7 127.6(6) . .
C10 C9 N4 120.3(6) . .
C9 C10 C11 121.0(6) . .
C12 C11 C10 120.4(6) . .
C11 C12 C13 119.9(6) . .
N3 C13 C12 131.9(5) . .
N3 C13 N4 109.7(5) . .
C12 C13 N4 118.4(6) . .
O1 C14 C8 129.4(5) . .
O1 C14 N3 122.4(5) . .
C8 C14 N3 108.2(5) . .
O2 C15 O2 124(2) 3_556 .
O2 C15 C16 117.9(11) 3_556 .
O2 C15 C16 117.9(11) . .
C17 C16 C17 115.8(9) . 3_556
C17 C16 C15 122.1(5) . .
C17 C16 C15 122.1(5) 3_556 .
C17 C17 C16 122.1(5) 2 .
C1 N1 C7 107.2(5) . .
C1 N1 Fe1 122.2(4) . .
C7 N1 Fe1 130.2(4) . .
C6 N2 C1 108.5(5) . .
C6 N2 C5 130.3(6) . .
C1 N2 C5 121.0(5) . .
C13 N3 C14 107.9(5) . .
C13 N3 Fe2 125.1(4) . .
C14 N3 Fe2 126.7(4) . .
C9 N4 C8 132.2(5) . .
C9 N4 C13 119.9(5) . .
C8 N4 C13 107.8(5) . .
C14 O1 Fe1 127.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.050(4) 3_556
Fe1 O1 2.050(4) .
Fe1 N1 2.137(5) 3_556
Fe1 N1 2.137(5) .
Fe2 N3 2.072(5) 15_656
Fe2 N3 2.072(5) .
Fe2 N3 2.072(5) 16_666
Fe2 N3 2.072(5) 2_655
C1 N1 1.323(7) .
C1 N2 1.378(8) .
C1 C2 1.383(8) .
C2 C3 1.360(8) .
C3 C4 1.377(9) .
C4 C5 1.343(8) .
C5 N2 1.390(7) .
C6 C7 1.358(8) .
C6 N2 1.369(7) .
C7 N1 1.378(7) .
C7 C8 1.447(8) .
C8 N4 1.390(7) .
C8 C14 1.405(8) .
C9 C10 1.341(8) .
C9 N4 1.367(8) .
C10 C11 1.378(8) .
C11 C12 1.348(9) .
C12 C13 1.400(8) .
C13 N3 1.333(7) .
C13 N4 1.405(7) .
C14 O1 1.276(7) .
C14 N3 1.410(7) .
C15 O2 1.164(11) 3_556
C15 O2 1.164(11) .
C15 C16 1.552(16) .
C16 C17 1.402(8) .
C16 C17 1.402(8) 3_556
C17 C17 1.317(13) 2
