#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:06:44 +0100 (vie 25 de mar de 2016) $
#$Revision: 179826 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012263.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_7012263
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            'C47 H37 Fe2 N7 O6'
_chemical_formula_weight         907.54
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                   19.557(4)
_cell_length_b                   16.232(3)
_cell_length_c                   14.405(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4572.9(16)
_computing_cell_refinement       'Xscans, 1994'
_computing_data_collection       'Xscans, 1994'
_computing_data_reduction        'Xscans, 1994'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '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  0.0001
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4189
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4020
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0530
_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)+(0.1162P)²+4.0887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                3351
_reflns_number_total             4020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209366a.txt
_cod_data_source_block           compound_2
_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_sg_symbol_H-M      'Pnna '
_cod_database_code               7012263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.07296(2) 0.81928(3) 0.63665(3) 0.0395(2) Uani 1 1 d . . .
O1 O -0.02310(14) 0.78568(16) 0.52909(18) 0.0616(7) Uani 1 1 d . . .
O2 O -0.15934(12) 0.84193(19) 0.58075(18) 0.0634(7) Uani 1 1 d . . .
O3 O -0.03555(12) 0.92739(13) 0.63726(16) 0.0478(6) Uani 1 1 d . . .
N1 N -0.09506(16) 0.68841(17) 0.65056(19) 0.0436(6) Uani 1 1 d . . .
N3 N 0.01355(13) 0.78896(15) 0.72727(19) 0.0406(6) Uani 1 1 d . . .
C1 C -0.0197(2) 0.7196(2) 0.4775(2) 0.0587(10) Uani 1 1 d . . .
C2 C 0.0147(3) 0.7227(3) 0.3928(3) 0.0958(18) Uani 1 1 d . . .
H2A H 0.0349 0.7719 0.3747 0.115 Uiso 1 1 calc R . .
C3 C 0.0195(4) 0.6569(4) 0.3364(4) 0.112(2) Uani 1 1 d . . .
H3A H 0.0424 0.6618 0.2801 0.135 Uiso 1 1 calc R . .
C4 C -0.0091(4) 0.5821(4) 0.3606(3) 0.104(2) Uani 1 1 d . . .
H4A H -0.0052 0.5369 0.3214 0.125 Uiso 1 1 calc R . .
C5 C -0.0436(3) 0.5756(3) 0.4443(3) 0.0817(13) Uani 1 1 d . . .
H5A H -0.0634 0.5257 0.4610 0.098 Uiso 1 1 calc R . .
C6 C -0.0490(2) 0.6435(2) 0.5044(3) 0.0591(9) Uani 1 1 d . . .
C7 C -0.08408(18) 0.6319(2) 0.5912(3) 0.0513(9) Uani 1 1 d . . .
H7A H -0.0999 0.5792 0.6049 0.062 Uiso 1 1 calc R . .
C14 C -0.19265(17) 0.8551(2) 0.7758(3) 0.0514(8) Uani 1 1 d . . .
H14A H -0.2101 0.8572 0.8359 0.062 Uiso 1 1 calc R . .
C13 C -0.23803(17) 0.8755(2) 0.7020(3) 0.0575(9) Uani 1 1 d . . .
C12 C -0.30400(19) 0.9038(3) 0.7252(4) 0.0800(14) Uani 1 1 d . . .
H12A H -0.3161 0.9075 0.7875 0.096 Uiso 1 1 calc R . .
C11 C -0.3502(2) 0.9256(3) 0.6600(5) 0.100(2) Uani 1 1 d . . .
H11A H -0.3937 0.9434 0.6769 0.120 Uiso 1 1 calc R . .
C10 C -0.3319(2) 0.9209(4) 0.5692(6) 0.124(3) Uani 1 1 d . . .
H10A H -0.3632 0.9371 0.5241 0.149 Uiso 1 1 calc R . .
C9 C -0.2680(2) 0.8929(4) 0.5413(4) 0.100(2) Uani 1 1 d . . .
H9A H -0.2573 0.8899 0.4785 0.120 Uiso 1 1 calc R . .
C8 C -0.21965(18) 0.8692(3) 0.6085(3) 0.0641(11) Uani 1 1 d . . .
C15 C 0.02614(16) 0.95656(18) 0.6484(2) 0.0385(7) Uani 1 1 d . . .
C16 C 0.04283(18) 1.03438(19) 0.6094(2) 0.0454(7) Uani 1 1 d . . .
H16A H 0.0106 1.0626 0.5742 0.055 Uiso 1 1 calc R . .
C17 C 0.1059(2) 1.0680(2) 0.6233(3) 0.0554(9) Uani 1 1 d . . .
H17A H 0.1162 1.1185 0.5962 0.067 Uiso 1 1 calc R . .
C18 C 0.1549(2) 1.0289(2) 0.6768(3) 0.0688(11) Uani 1 1 d . . .
H18A H 0.1973 1.0534 0.6865 0.083 Uiso 1 1 calc R . .
C19 C 0.14031(19) 0.9532(2) 0.7156(3) 0.0629(10) Uani 1 1 d . . .
H19A H 0.1730 0.9268 0.7519 0.076 Uiso 1 1 calc R . .
C20 C 0.07631(15) 0.91562(19) 0.7007(2) 0.0440(8) Uani 1 1 d . . .
C21 C 0.06614(16) 0.8350(2) 0.7409(3) 0.0457(8) Uani 1 1 d . . .
H21A H 0.1003 0.8149 0.7798 0.055 Uiso 1 1 calc R . .
C22 C -0.2249(9) 0.6429(14) 0.4113(14) 0.121(7) Uiso 0.25 1 d PGU A 1
H22A H -0.1842 0.6519 0.3797 0.145 Uiso 0.25 1 calc PR A 1
C23 C -0.2692(11) 0.7081(10) 0.4282(15) 0.133(7) Uiso 0.25 1 d PGU A 1
H23A H -0.2581 0.7608 0.4079 0.160 Uiso 0.25 1 calc PR A 1
C24 C -0.3301(10) 0.6947(10) 0.4755(15) 0.125(7) Uiso 0.25 1 d PGU A 1
H24A H -0.3597 0.7384 0.4869 0.150 Uiso 0.25 1 calc PR A 1
N7 N -0.3468(8) 0.6159(12) 0.5059(13) 0.119(6) Uiso 0.25 1 d PGU A 1
C26 C -0.3025(10) 0.5506(9) 0.4890(13) 0.125(7) Uiso 0.25 1 d PGU A 1
H26A H -0.3137 0.4979 0.5093 0.150 Uiso 0.25 1 calc PR A 1
C27 C -0.2416(9) 0.5641(11) 0.4417(15) 0.123(7) Uiso 0.25 1 d PGU A 1
H27A H -0.2120 0.5204 0.4304 0.148 Uiso 0.25 1 calc PR A 1
C22' C -0.2171(10) 0.6852(13) 0.3615(13) 0.125(8) Uiso 0.25 1 d PGU B 2
H22B H -0.1800 0.6924 0.3219 0.150 Uiso 0.25 1 calc PR B 2
C23' C -0.2689(12) 0.7437(11) 0.3643(13) 0.143(9) Uiso 0.25 1 d PGU B 2
H23B H -0.2665 0.7902 0.3266 0.172 Uiso 0.25 1 calc PR B 2
C24' C -0.3243(10) 0.7329(12) 0.4234(15) 0.123(7) Uiso 0.25 1 d PGU B 2
H24B H -0.3590 0.7721 0.4253 0.148 Uiso 0.25 1 calc PR B 2
C25' C -0.3280(9) 0.6635(14) 0.4798(14) 0.116(6) Uiso 0.25 1 d PGU B 2
H25A H -0.3651 0.6563 0.5193 0.139 Uiso 0.25 1 calc PR B 2
C26' C -0.2762(11) 0.6050(11) 0.4770(13) 0.132(7) Uiso 0.25 1 d PGU B 2
H26B H -0.2786 0.5585 0.5146 0.158 Uiso 0.25 1 calc PR B 2
N7' N -0.2207(9) 0.6158(12) 0.4178(14) 0.129(7) Uiso 0.25 1 d PGU B 2
N2 N -0.12955(14) 0.83386(16) 0.76666(19) 0.0431(6) 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
_geom_angle_publ_flag
O3 Fe1 O2 99.49(11) . . ?
O3 Fe1 O1 94.07(11) . . ?
O2 Fe1 O1 99.48(12) . . ?
O3 Fe1 N1 167.58(11) . . ?
O2 Fe1 N1 92.93(12) . . ?
O1 Fe1 N1 84.11(11) . . ?
O3 Fe1 N2 95.21(10) . . ?
O2 Fe1 N2 83.83(11) . . ?
O1 Fe1 N2 169.50(10) . . ?
N1 Fe1 N2 85.77(10) . . ?
O3 Fe1 N3 84.69(9) . . ?
O2 Fe1 N3 167.96(11) . . ?
O1 Fe1 N3 91.43(11) . . ?
N1 Fe1 N3 83.07(10) . . ?
N2 Fe1 N3 84.55(10) . . ?
C1 O1 Fe1 136.2(2) . . ?
C8 O2 Fe1 136.7(3) . . ?
C15 O3 Fe1 133.7(2) . . ?
C7 N1 N2 117.5(3) . 4_566 ?
C7 N1 Fe1 127.5(2) . . ?
N2 N1 Fe1 114.9(2) 4_566 . ?
C21 N3 N3 116.5(2) . 4_566 ?
C21 N3 Fe1 125.3(2) . . ?
N3 N3 Fe1 118.23(14) 4_566 . ?
O1 C1 C2 119.5(4) . . ?
O1 C1 C6 122.8(3) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 122.2(5) . . ?
C2 C3 C4 121.1(5) . . ?
C3 C4 C5 119.0(5) . . ?
C4 C5 C6 120.8(5) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 117.9(4) . . ?
C1 C6 C7 123.0(3) . . ?
N1 C7 C6 124.7(3) . . ?
N2 C14 C13 125.6(3) . . ?
C8 C13 C12 119.3(4) . . ?
C8 C13 C14 122.8(3) . . ?
C12 C13 C14 117.9(4) . . ?
C11 C12 C13 122.1(5) . . ?
C12 C11 C10 118.6(5) . . ?
C11 C10 C9 122.3(5) . . ?
C10 C9 C8 119.7(5) . . ?
O2 C8 C13 123.1(3) . . ?
O2 C8 C9 118.9(4) . . ?
C13 C8 C9 118.0(4) . . ?
O3 C15 C20 122.7(3) . . ?
O3 C15 C16 119.1(3) . . ?
C20 C15 C16 118.2(3) . . ?
C17 C16 C15 120.4(3) . . ?
C16 C17 C18 121.7(3) . . ?
C19 C18 C17 119.4(4) . . ?
C18 C19 C20 120.5(4) . . ?
C15 C20 C19 119.9(3) . . ?
C15 C20 C21 123.2(3) . . ?
C19 C20 C21 116.9(3) . . ?
N3 C21 C20 125.1(3) . . ?
C23 C22 C27 120.0 . . ?
C22 C23 C24 120.0 . . ?
N7 C24 C23 120.0 . . ?
C24 N7 C26 120.0 . . ?
C27 C26 N7 120.0 . . ?
C26 C27 C22 120.0 . . ?
C23' C22' N7' 120.0 . . ?
C24' C23' C22' 120.0 . . ?
C23' C24' C25' 120.0 . . ?
C26' C25' C24' 120.0 . . ?
C25' C26' N7' 120.0 . . ?
C26' N7' C22' 120.0 . . ?
C14 N2 N1 116.0(3) . 4_566 ?
C14 N2 Fe1 127.0(2) . . ?
N1 N2 Fe1 116.87(19) 4_566 . ?
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 1.901(2) . ?
Fe1 O2 1.907(2) . ?
Fe1 O1 1.910(2) . ?
Fe1 N1 2.177(3) . ?
Fe1 N2 2.188(3) . ?
Fe1 N3 2.193(3) . ?
O1 C1 1.307(5) . ?
O2 C8 1.321(5) . ?
O3 C15 1.306(4) . ?
N1 C7 1.273(4) . ?
N1 N2 1.417(4) 4_566 ?
N3 C21 1.287(4) . ?
N3 N3 1.424(5) 4_566 ?
C1 C2 1.394(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.346(8) . ?
C3 C4 1.380(9) . ?
C4 C5 1.386(8) . ?
C5 C6 1.405(6) . ?
C6 C7 1.439(5) . ?
C14 N2 1.288(4) . ?
C14 C13 1.425(5) . ?
C13 C8 1.397(6) . ?
C13 C12 1.410(5) . ?
C12 C11 1.351(7) . ?
C11 C10 1.359(9) . ?
C10 C9 1.388(8) . ?
C9 C8 1.408(5) . ?
C15 C20 1.405(4) . ?
C15 C16 1.420(4) . ?
C16 C17 1.363(5) . ?
C17 C18 1.385(6) . ?
C18 C19 1.380(5) . ?
C19 C20 1.409(5) . ?
C20 C21 1.445(5) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C24 N7 1.3900 . ?
N7 C26 1.3900 . ?
C26 C27 1.3900 . ?
C22' C23' 1.3900 . ?
C22' N7' 1.3900 . ?
C23' C24' 1.3900 . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
C26' N7' 1.3900 . ?
N2 N1 1.417(4) 4_566 ?
