#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:06:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179826 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012264.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_7012264
loop_
_publ_author_name
'Mo Hong'
'Fang Chen-jie'
'Duan Chun-ying'
'Li Yu-ting'
'Meng Qing-jin'
_publ_section_title
;
 Crystal structures of metal--organic frameworks sustained by π--π
 interactions between triple-helices
;
_journal_issue                   7
_journal_name_full               'Dalton Trans.'
_journal_page_first              1229
_journal_page_last               1234
_journal_paper_doi               10.1039/b209366a
_journal_year                    2003
_chemical_formula_sum            'C58 H64 Fe2 N6 O10'
_chemical_formula_weight         1116.85
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.165(3)
_cell_length_b                   19.115(3)
_cell_length_c                   18.888(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5475.2(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26795
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     284
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0474
_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)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                3191
_reflns_number_total             4830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209366a.txt
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5475.3(17)
_cod_original_sg_symbol_H-M      'Pbcn '
_cod_database_code               7012264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60579(3) 0.19187(2) 0.18881(2) 0.04363(17) Uani 1 1 d . . .
O1 O 0.71257(15) 0.14433(12) 0.21245(12) 0.0561(6) Uani 1 1 d . . .
O2 O 0.65475(14) 0.28142(11) 0.16615(12) 0.0545(6) Uani 1 1 d . . .
O3 O 0.59965(14) 0.15596(12) 0.09528(10) 0.0537(6) Uani 1 1 d . . .
N1 N 0.59626(15) 0.21024(13) 0.30045(13) 0.0426(6) Uani 1 1 d . . .
N2 N 0.48081(16) 0.24622(13) 0.17763(12) 0.0422(6) Uani 1 1 d . . .
N3 N 0.52398(16) 0.10028(13) 0.21737(12) 0.0430(6) Uani 1 1 d . . .
C1 C 0.7568(2) 0.13015(16) 0.27012(18) 0.0521(9) Uani 1 1 d . . .
C2 C 0.8366(2) 0.0935(2) 0.2650(2) 0.0664(10) Uani 1 1 d . . .
H2A H 0.8570 0.0799 0.2207 0.080 Uiso 1 1 calc R . .
C3 C 0.8848(3) 0.0773(2) 0.3237(2) 0.0817(13) Uani 1 1 d . . .
H3A H 0.9380 0.0535 0.3187 0.098 Uiso 1 1 calc R . .
C4 C 0.8557(3) 0.0959(2) 0.3905(2) 0.0822(12) Uani 1 1 d . . .
H4A H 0.8883 0.0839 0.4303 0.099 Uiso 1 1 calc R . .
C5 C 0.7787(2) 0.13192(19) 0.39717(19) 0.0651(10) Uani 1 1 d . . .
H5A H 0.7596 0.1448 0.4421 0.078 Uiso 1 1 calc R . .
C6 C 0.7278(2) 0.15011(16) 0.33849(17) 0.0486(8) Uani 1 1 d . . .
C7 C 0.6481(2) 0.18898(15) 0.34979(17) 0.0455(7) Uani 1 1 d . . .
H7A H 0.6329 0.1996 0.3963 0.055 Uiso 1 1 calc R . .
C14 C 0.4686(2) 0.30774(16) 0.15164(16) 0.0477(8) Uani 1 1 d . . .
H14A H 0.4106 0.3227 0.1464 0.057 Uiso 1 1 calc R . .
C13 C 0.5363(2) 0.35467(16) 0.13026(16) 0.0476(8) Uani 1 1 d . . .
C12 C 0.5109(2) 0.41988(17) 0.10196(19) 0.0637(10) Uani 1 1 d . . .
H12A H 0.4512 0.4300 0.0970 0.076 Uiso 1 1 calc R . .
C11 C 0.5714(3) 0.46836(19) 0.0817(2) 0.0714(11) Uani 1 1 d . . .
H11A H 0.5536 0.5114 0.0638 0.086 Uiso 1 1 calc R . .
C10 C 0.6592(3) 0.45254(19) 0.0880(2) 0.0700(11) Uani 1 1 d . . .
H10A H 0.7009 0.4854 0.0739 0.084 Uiso 1 1 calc R . .
C9 C 0.6873(2) 0.38990(18) 0.11448(19) 0.0624(9) Uani 1 1 d . . .
H9A H 0.7473 0.3804 0.1170 0.075 Uiso 1 1 calc R . .
C8 C 0.6260(2) 0.33939(17) 0.13810(16) 0.0486(8) Uani 1 1 d . . .
C15 C 0.6031(2) 0.09084(17) 0.07331(16) 0.0481(8) Uani 1 1 d . . .
C16 C 0.6410(2) 0.0751(2) 0.00811(17) 0.0607(9) Uani 1 1 d . . .
H16A H 0.6654 0.1108 -0.0189 0.073 Uiso 1 1 calc R . .
C17 C 0.6428(3) 0.0079(2) -0.01687(19) 0.0681(10) Uani 1 1 d . . .
H17A H 0.6691 -0.0013 -0.0604 0.082 Uiso 1 1 calc R . .
C18 C 0.6067(2) -0.0460(2) 0.0211(2) 0.0668(10) Uani 1 1 d . . .
H18A H 0.6088 -0.0915 0.0037 0.080 Uiso 1 1 calc R . .
C19 C 0.5677(2) -0.03250(18) 0.08455(18) 0.0586(9) Uani 1 1 d . . .
H19A H 0.5419 -0.0690 0.1096 0.070 Uiso 1 1 calc R . .
C20 C 0.5656(2) 0.03526(17) 0.11292(16) 0.0481(8) Uani 1 1 d . . .
C21 C 0.5215(2) 0.04464(17) 0.17936(16) 0.0458(8) Uani 1 1 d . . .
H21A H 0.4884 0.0073 0.1963 0.055 Uiso 1 1 calc R . .
O5 O 0.6286(5) 0.2237(4) 0.5151(4) 0.116(2) Uani 0.612(6) 1 d PDU A 1
C26 C 0.5486(8) 0.2355(5) 0.5534(7) 0.133(3) Uani 0.612(6) 1 d PDU A 1
H26A H 0.5381 0.1979 0.5868 0.160 Uiso 0.612(6) 1 d PR A 1
H26B H 0.4988 0.2395 0.5213 0.160 Uiso 0.612(6) 1 d PR A 1
C27 C 0.5657(7) 0.3031(6) 0.5940(7) 0.150(3) Uani 0.612(6) 1 d PDU A 1
H27A H 0.5187 0.3365 0.5856 0.180 Uiso 0.612(6) 1 d PR A 1
H27B H 0.5714 0.2959 0.6446 0.180 Uiso 0.612(6) 1 d PR A 1
C28 C 0.6453(7) 0.3334(5) 0.5655(6) 0.134(3) Uani 0.612(6) 1 d PDU A 1
H28A H 0.6835 0.3498 0.6032 0.161 Uiso 0.612(6) 1 d PR A 1
H28B H 0.6338 0.3722 0.5338 0.161 Uiso 0.612(6) 1 d PR A 1
C29 C 0.6910(6) 0.2793(5) 0.5250(6) 0.125(3) Uani 0.612(6) 1 d PDU A 1
H29A H 0.7144 0.2968 0.4806 0.150 Uiso 0.612(6) 1 d PR A 1
H29B H 0.7397 0.2609 0.5527 0.150 Uiso 0.612(6) 1 d PR A 1
O5' O 0.6047(9) 0.2601(8) 0.5013(7) 0.131(3) Uani 0.388(6) 1 d PDU A 2
C26' C 0.5182(10) 0.2672(12) 0.5322(7) 0.140(3) Uani 0.388(6) 1 d PDU A 2
H26C H 0.4765 0.2327 0.5148 0.168 Uiso 0.388(6) 1 d PR A 2
H26D H 0.4944 0.3135 0.5234 0.168 Uiso 0.388(6) 1 d PR A 2
C27' C 0.5363(10) 0.2525(10) 0.6073(8) 0.139(3) Uani 0.388(6) 1 d PDU A 2
H27C H 0.4954 0.2804 0.6349 0.166 Uiso 0.388(6) 1 d PR A 2
H27D H 0.5280 0.2037 0.6198 0.166 Uiso 0.388(6) 1 d PR A 2
C28' C 0.6238(9) 0.2802(10) 0.6213(8) 0.139(3) Uani 0.388(6) 1 d PDU A 2
H28C H 0.6550 0.2430 0.6456 0.167 Uiso 0.388(6) 1 d PR A 2
H28D H 0.6241 0.3215 0.6512 0.167 Uiso 0.388(6) 1 d PR A 2
C29' C 0.6685(11) 0.2862(12) 0.5528(8) 0.131(3) Uani 0.388(6) 1 d PDU A 2
H29C H 0.6729 0.3361 0.5438 0.158 Uiso 0.388(6) 1 d PR A 2
H29D H 0.7263 0.2648 0.5490 0.158 Uiso 0.388(6) 1 d PR A 2
C22 C 0.6885(10) -0.0507(10) 0.2719(18) 0.106(2) Uani 0.539(7) 1 d PDU B 1
H22A H 0.6816 -0.0086 0.3000 0.127 Uiso 0.539(7) 1 d PR B 1
H22B H 0.7102 -0.0376 0.2254 0.127 Uiso 0.539(7) 1 d PR B 1
C23 C 0.6055(5) -0.0844(4) 0.2668(5) 0.081(2) Uani 0.539(7) 1 d PDU B 1
H23A H 0.5614 -0.0620 0.2963 0.097 Uiso 0.539(7) 1 d PR B 1
H23B H 0.5851 -0.0834 0.2182 0.097 Uiso 0.539(7) 1 d PR B 1
C24 C 0.6178(7) -0.1541(5) 0.2911(7) 0.116(3) Uani 0.539(7) 1 d PDU B 1
H24A H 0.5761 -0.1620 0.3292 0.139 Uiso 0.539(7) 1 d PR B 1
H24B H 0.5986 -0.1833 0.2520 0.139 Uiso 0.539(7) 1 d PR B 1
C25 C 0.7092(6) -0.1690(6) 0.3105(10) 0.113(3) Uani 0.539(7) 1 d PDU B 1
H25A H 0.7310 -0.2039 0.2776 0.136 Uiso 0.539(7) 1 d PR B 1
H25B H 0.7034 -0.1899 0.3571 0.136 Uiso 0.539(7) 1 d PR B 1
O4 O 0.7515(7) -0.0989(5) 0.3082(7) 0.133(2) Uani 0.539(7) 1 d PDU B 1
O4' O 0.7513(5) -0.1450(5) 0.3500(5) 0.119(2) Uani 0.461(7) 1 d PDU B 2
C25' C 0.6754(10) -0.1730(8) 0.3090(10) 0.120(3) Uani 0.461(7) 1 d PDU B 2
H25C H 0.6455 -0.2137 0.3282 0.145 Uiso 0.461(7) 1 d PR B 2
H25D H 0.7147 -0.1900 0.2723 0.145 Uiso 0.461(7) 1 d PR B 2
C24' C 0.6277(9) -0.1162(7) 0.2710(8) 0.109(3) Uani 0.461(7) 1 d PDU B 2
H24C H 0.6167 -0.1289 0.2220 0.130 Uiso 0.461(7) 1 d PR B 2
H24D H 0.5730 -0.1120 0.2973 0.130 Uiso 0.461(7) 1 d PR B 2
C23' C 0.6855(13) -0.0572(11) 0.279(2) 0.106(3) Uani 0.461(7) 1 d PDU B 2
H23C H 0.6547 -0.0222 0.3072 0.127 Uiso 0.461(7) 1 d PR B 2
H23D H 0.6951 -0.0371 0.2329 0.127 Uiso 0.461(7) 1 d PR B 2
C22' C 0.7720(11) -0.0766(8) 0.3140(12) 0.122(3) Uani 0.461(7) 1 d PDU B 2
H22C H 0.7869 -0.0401 0.3476 0.147 Uiso 0.461(7) 1 d PR B 2
H22D H 0.8188 -0.0821 0.2794 0.147 Uiso 0.461(7) 1 d PR B 2
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
_geom_angle_publ_flag
O3 Fe1 O1 95.00(10) . . ?
O3 Fe1 O2 97.72(10) . . ?
O1 Fe1 O2 98.56(10) . . ?
O3 Fe1 N1 166.46(9) . . ?
O1 Fe1 N1 84.56(9) . . ?
O2 Fe1 N1 95.72(9) . . ?
O3 Fe1 N2 92.28(9) . . ?
O1 Fe1 N2 172.04(9) . . ?
O2 Fe1 N2 83.62(9) . . ?
N1 Fe1 N2 87.62(9) . . ?
O3 Fe1 N3 85.02(9) . . ?
O1 Fe1 N3 92.41(10) . . ?
O2 Fe1 N3 168.39(9) . . ?
N1 Fe1 N3 81.48(9) . . ?
N2 Fe1 N3 85.00(9) . . ?
C1 O1 Fe1 136.7(2) . . ?
C8 O2 Fe1 136.2(2) . . ?
C15 O3 Fe1 129.44(19) . . ?
C7 N1 N2 116.5(2) . 3_655 ?
C7 N1 Fe1 128.3(2) . . ?
N2 N1 Fe1 114.99(17) 3_655 . ?
C14 N2 N1 115.8(2) . 3_655 ?
C14 N2 Fe1 126.8(2) . . ?
N1 N2 Fe1 117.32(17) 3_655 . ?
C21 N3 N3 117.8(2) . 3_655 ?
C21 N3 Fe1 122.4(2) . . ?
N3 N3 Fe1 119.66(11) 3_655 . ?
O1 C1 C2 119.3(3) . . ?
O1 C1 C6 123.0(3) . . ?
C2 C1 C6 117.8(3) . . ?
C3 C2 C1 121.3(4) . . ?
C2 C3 C4 120.8(4) . . ?
C5 C4 C3 119.3(4) . . ?
C4 C5 C6 121.8(4) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 118.5(3) . . ?
C1 C6 C7 122.5(3) . . ?
N1 C7 C6 124.8(3) . . ?
N2 C14 C13 125.5(3) . . ?
C8 C13 C12 119.4(3) . . ?
C8 C13 C14 122.7(3) . . ?
C12 C13 C14 117.9(3) . . ?
C11 C12 C13 121.7(3) . . ?
C12 C11 C10 118.7(3) . . ?
C9 C10 C11 121.9(3) . . ?
C10 C9 C8 120.7(3) . . ?
O2 C8 C13 123.0(3) . . ?
O2 C8 C9 119.4(3) . . ?
C13 C8 C9 117.6(3) . . ?
O3 C15 C16 120.1(3) . . ?
O3 C15 C20 121.8(3) . . ?
C16 C15 C20 118.0(3) . . ?
C17 C16 C15 121.1(4) . . ?
C16 C17 C18 121.1(3) . . ?
C19 C18 C17 119.5(4) . . ?
C18 C19 C20 121.5(4) . . ?
C19 C20 C15 118.8(3) . . ?
C19 C20 C21 117.4(3) . . ?
C15 C20 C21 123.7(3) . . ?
N3 C21 C20 125.4(3) . . ?
C26 O5 C29 112.2(7) . . ?
O5 C26 C27 104.1(8) . . ?
C28 C27 C26 107.1(8) . . ?
C27 C28 C29 108.0(8) . . ?
O5 C29 C28 106.2(7) . . ?
C26' O5' C29' 107.6(12) . . ?
O5' C26' C27' 101.7(13) . . ?
C28' C27' C26' 106.0(13) . . ?
C27' C28' C29' 106.9(13) . . ?
O5' C29' C28' 104.7(13) . . ?
C23 C22 O4 108.6(10) . . ?
C22 C23 C24 106.7(9) . . ?
C23 C24 C25 112.8(10) . . ?
C24 C25 O4 103.1(10) . . ?
C25 O4 C22 107.0(10) . . ?
C25' O4' C22' 103.8(11) . . ?
O4' C25' C24' 111.4(11) . . ?
C23' C24' C25' 102.8(13) . . ?
C24' C23' C22' 112.6(14) . . ?
O4' C22' C23' 103.2(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 1.898(2) . ?
Fe1 O1 1.910(2) . ?
Fe1 O2 1.914(2) . ?
Fe1 N1 2.143(2) . ?
Fe1 N2 2.172(2) . ?
Fe1 N3 2.212(2) . ?
O1 C1 1.308(4) . ?
O2 C8 1.303(4) . ?
O3 C15 1.313(4) . ?
N1 C7 1.285(4) . ?
N1 N2 1.418(3) 3_655 ?
N2 C14 1.288(4) . ?
N2 N1 1.418(3) 3_655 ?
N3 C21 1.284(4) . ?
N3 N3 1.431(5) 3_655 ?
C1 C2 1.402(5) . ?
C1 C6 1.417(4) . ?
C2 C3 1.364(5) . ?
C3 C4 1.383(6) . ?
C4 C5 1.361(5) . ?
C5 C6 1.395(4) . ?
C6 C7 1.434(4) . ?
C14 C13 1.422(4) . ?
C13 C8 1.400(4) . ?
C13 C12 1.410(4) . ?
C12 C11 1.360(5) . ?
C11 C10 1.370(5) . ?
C10 C9 1.365(5) . ?
C9 C8 1.412(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.418(4) . ?
C16 C17 1.368(5) . ?
C17 C18 1.370(5) . ?
C18 C19 1.360(5) . ?
C19 C20 1.402(4) . ?
C20 C21 1.433(4) . ?
O5 C26 1.429(8) . ?
O5 C29 1.435(8) . ?
C26 C27 1.525(9) . ?
C27 C28 1.443(9) . ?
C28 C29 1.461(9) . ?
O5' C26' 1.442(10) . ?
O5' C29' 1.460(10) . ?
C26' C27' 1.473(10) . ?
C27' C28' 1.453(10) . ?
C28' C29' 1.465(10) . ?
C22 C23 1.418(9) . ?
C22 O4 1.494(9) . ?
C23 C24 1.422(8) . ?
C24 C25 1.462(9) . ?
C25 O4 1.487(9) . ?
O4' C25' 1.486(9) . ?
O4' C22' 1.506(10) . ?
C25' C24' 1.491(9) . ?
C24' C23' 1.437(10) . ?
C23' C22' 1.511(10) . ?
