#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:10:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/62/7216224.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_7216224
loop_
_publ_author_name
'Wang, Lei'
'Wang, Wenqiang'
'Guo, Dong'
'Zhang, Ao'
'Song, Yaoguang'
'Zhang, Yiheng'
'Huang, Keke'
_publ_section_title
;
 Design and syntheses of hybrid supramolecular architectures: based on
 [Fe(C2O4)3]3− metallotectons and diverse organic cations
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5437
_journal_paper_doi               10.1039/c4ce00357h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C88 H96 Fe4 K4 N16 O56'
_chemical_formula_weight         2653.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.412(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   14.7637(12)
_cell_length_b                   20.5458(15)
_cell_length_c                   9.5211(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2755.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.836
_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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5284
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.775
_exptl_crystal_colour            emerald
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+2.8996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                2736
_reflns_number_total             3103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00357h2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7216224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.0000 0.172311(16) -0.7500 0.02228(10) Uani 1 2 d S
K1 K 0.0000 0.12581(3) -0.2500 0.03424(15) Uani 1 2 d S
O1 O -0.10406(10) 0.23951(7) -0.79960(14) 0.0373(3) Uani 1 1 d .
O2 O -0.18479(13) 0.30368(9) -0.69047(18) 0.0584(5) Uani 1 1 d .
O3 O -0.10988(10) 0.23290(7) -0.43558(15) 0.0370(3) Uani 1 1 d .
O4 O -0.02407(9) 0.17936(6) -0.55264(13) 0.0288(3) Uani 1 1 d .
O5 O -0.08634(8) 0.09890(6) -0.83873(13) 0.0263(3) Uani 1 1 d .
O6 O -0.08787(10) -0.00865(7) -0.85840(18) 0.0458(4) Uani 1 1 d .
O7 O 0.17330(13) 0.10971(9) -0.33650(19) 0.0499(4) Uani 1 1 d .
C1 C -0.05030(11) 0.04201(8) -0.80744(18) 0.0249(3) Uani 1 1 d .
C2 C -0.13013(13) 0.25931(9) -0.6906(2) 0.0319(4) Uani 1 1 d .
C3 C -0.08554(12) 0.22150(8) -0.54553(19) 0.0251(3) Uani 1 1 d .
N1 N -0.29553(10) 0.15488(8) -0.60636(16) 0.0297(3) Uani 1 1 d .
H1 H -0.3079 0.1876 -0.5588 0.036 Uiso 1 1 d R
N2 N -0.29149(10) 0.09193(7) -0.78345(16) 0.0259(3) Uani 1 1 d .
C4 C -0.38075(19) 0.19694(12) -0.8582(3) 0.0525(6) Uani 1 1 d .
H4A H -0.4460 0.1834 -0.8909 0.079 Uiso 1 1 calc R
H4B H -0.3568 0.2000 -0.9412 0.079 Uiso 1 1 calc R
H4C H -0.3762 0.2387 -0.8112 0.079 Uiso 1 1 calc R
C5 C -0.32419(12) 0.14869(9) -0.7522(2) 0.0286(4) Uani 1 1 d .
C6 C -0.24354(12) 0.10161(9) -0.5432(2) 0.0300(4) Uani 1 1 d .
H6 H -0.2157 0.0943 -0.4432 0.036 Uiso 1 1 calc R
C7 C -0.24062(12) 0.06212(9) -0.6536(2) 0.0294(4) Uani 1 1 d .
H7 H -0.2100 0.0221 -0.6447 0.035 Uiso 1 1 calc R
C8 C -0.31518(13) 0.06204(11) -0.9309(2) 0.0363(4) Uani 1 1 d .
H8A H -0.2670 0.0303 -0.9331 0.044 Uiso 1 1 calc R
H8B H -0.3159 0.0953 -1.0036 0.044 Uiso 1 1 calc R
C9 C -0.41109(13) 0.02919(10) -0.9688(2) 0.0338(4) Uani 1 1 d .
C10 C -0.42136(14) -0.02949(11) -0.9058(2) 0.0416(5) Uani 1 1 d .
H10 H -0.3686 -0.0497 -0.8421 0.050 Uiso 1 1 calc R
C11 C -0.49034(15) 0.05861(11) -1.0633(2) 0.0417(5) Uani 1 1 d .
H11 H -0.4842 0.0983 -1.1065 0.050 Uiso 1 1 calc R
H7A H 0.213(2) 0.1376(14) -0.314(3) 0.062(9) Uiso 1 1 d .
H7B H 0.147(2) 0.1109(14) -0.427(4) 0.067(9) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.02355(17) 0.02007(18) 0.02326(18) 0.000 0.00708(13) 0.000
K1 0.0341(3) 0.0244(3) 0.0407(3) 0.000 0.0058(2) 0.000
O1 0.0461(8) 0.0364(7) 0.0274(7) 0.0078(6) 0.0080(6) 0.0173(6)
O2 0.0636(11) 0.0564(10) 0.0491(10) 0.0005(8) 0.0076(8) 0.0405(9)
O3 0.0433(8) 0.0377(7) 0.0340(7) -0.0040(6) 0.0176(6) 0.0087(6)
O4 0.0332(6) 0.0281(6) 0.0268(6) 0.0048(5) 0.0117(5) 0.0107(5)
O5 0.0182(5) 0.0245(6) 0.0318(6) 0.0042(5) 0.0009(5) -0.0008(5)
O6 0.0358(7) 0.0249(7) 0.0607(10) -0.0016(6) -0.0101(7) -0.0080(6)
O7 0.0498(10) 0.0606(11) 0.0337(9) -0.0035(8) 0.0039(7) -0.0190(9)
C1 0.0202(8) 0.0255(8) 0.0264(8) 0.0018(7) 0.0031(6) -0.0027(6)
C2 0.0311(9) 0.0280(9) 0.0326(9) -0.0012(7) 0.0037(7) 0.0081(8)
C3 0.0227(8) 0.0227(8) 0.0289(9) -0.0035(7) 0.0061(7) -0.0016(6)
N1 0.0303(8) 0.0289(8) 0.0286(8) -0.0053(6) 0.0067(6) 0.0041(6)
N2 0.0201(7) 0.0298(8) 0.0281(7) -0.0047(6) 0.0075(6) 0.0010(6)
C4 0.0632(15) 0.0450(13) 0.0409(12) 0.0055(10) 0.0026(11) 0.0211(12)
C5 0.0262(8) 0.0282(9) 0.0308(9) -0.0008(7) 0.0074(7) 0.0029(7)
C6 0.0261(8) 0.0324(9) 0.0291(9) 0.0036(7) 0.0046(7) -0.0004(7)
C7 0.0239(8) 0.0259(9) 0.0370(10) 0.0028(7) 0.0070(7) 0.0029(7)
C8 0.0299(9) 0.0501(12) 0.0318(10) -0.0147(9) 0.0136(8) -0.0035(9)
C9 0.0284(9) 0.0465(11) 0.0273(9) -0.0140(8) 0.0093(7) -0.0027(8)
C10 0.0299(10) 0.0479(12) 0.0402(11) -0.0034(9) 0.0003(8) 0.0021(9)
C11 0.0387(11) 0.0445(12) 0.0376(11) -0.0018(9) 0.0050(9) -0.0054(9)
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'
K K 0.2009 0.2494 '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
O5 Fe1 O5 81.58(7) . 2_553
O5 Fe1 O1 164.78(5) . 2_553
O5 Fe1 O1 94.20(5) 2_553 2_553
O5 Fe1 O1 94.20(5) . .
O5 Fe1 O1 164.78(5) 2_553 .
O1 Fe1 O1 93.43(9) 2_553 .
O5 Fe1 O4 85.88(5) . 2_553
O5 Fe1 O4 100.40(5) 2_553 2_553
O1 Fe1 O4 80.49(5) 2_553 2_553
O1 Fe1 O4 93.84(5) . 2_553
O5 Fe1 O4 100.40(5) . .
O5 Fe1 O4 85.88(5) 2_553 .
O1 Fe1 O4 93.84(5) 2_553 .
O1 Fe1 O4 80.49(5) . .
O4 Fe1 O4 171.77(7) 2_553 .
C2 O1 Fe1 114.97(11) . .
C3 O4 Fe1 115.20(11) . .
C1 O5 Fe1 115.05(10) . .
H7A O7 H7B 109(3) . .
O6 C1 O5 125.61(15) . .
O6 C1 C1 120.48(10) . 2_553
O5 C1 C1 113.90(9) . 2_553
O2 C2 O1 126.88(18) . .
O2 C2 C3 118.67(17) . .
O1 C2 C3 114.45(15) . .
O3 C3 O4 124.88(17) . .
O3 C3 C2 120.66(15) . .
O4 C3 C2 114.46(15) . .
C5 N1 C6 110.09(15) . .
C5 N1 H1 124.9 . .
C6 N1 H1 125.0 . .
C5 N2 C7 108.95(15) . .
C5 N2 C8 125.44(16) . .
C7 N2 C8 125.24(16) . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 N1 107.11(15) . .
N2 C5 C4 127.05(18) . .
N1 C5 C4 125.84(18) . .
C7 C6 N1 106.58(16) . .
C7 C6 H6 126.7 . .
N1 C6 H6 126.7 . .
C6 C7 N2 107.28(16) . .
C6 C7 H7 126.4 . .
N2 C7 H7 126.4 . .
N2 C8 C9 110.57(15) . .
N2 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C10 C9 C11 118.99(19) . .
C10 C9 C8 120.35(19) . .
C11 C9 C8 120.6(2) . .
C9 C10 C11 120.4(2) . 5_453
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 5_453 .
C9 C11 C10 120.6(2) . 5_453
C9 C11 H11 119.7 . .
C10 C11 H11 119.7 5_453 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O5 1.9922(12) .
Fe1 O5 1.9922(12) 2_553
Fe1 O1 2.0138(13) 2_553
Fe1 O1 2.0138(13) .
Fe1 O4 2.0194(12) 2_553
Fe1 O4 2.0194(12) .
O1 C2 1.277(2) .
O2 C2 1.218(2) .
O3 C3 1.227(2) .
O4 C3 1.271(2) .
O5 C1 1.282(2) .
O6 C1 1.211(2) .
O7 H7A 0.81(3) .
O7 H7B 0.83(3) .
C1 C1 1.559(3) 2_553
C2 C3 1.549(2) .
N1 C5 1.331(2) .
N1 C6 1.368(2) .
N1 H1 0.8605 .
N2 C5 1.330(2) .
N2 C7 1.383(2) .
N2 C8 1.475(2) .
C4 C5 1.481(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C6 C7 1.339(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.512(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.375(3) .
C9 C11 1.384(3) .
C10 C11 1.384(3) 5_453
C10 H10 0.9300 .
C11 C10 1.384(3) 5_453
C11 H11 0.9300 .