#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180364 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203338.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_7203338
loop_
_publ_author_name
'Jones, Leigh F.'
'Jensen, Paul'
'Moubaraki, Boujemaa'
'Berry, Kevin J.'
'Boas, John F.'
'Pilbrow, John R.'
'Murray, Keith S.'
_publ_section_title
;
 Heptanuclear iron(iii) triethanolamine clusters exhibiting ?millennium
 dome?-like topologies and an octanuclear analogue with ground spin
 states of S = 5/2 and 0, respectively
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2690
_journal_paper_doi               10.1039/b602858f
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         '[Fe7O3(piv)9(teaH)3(H2O)3]'
_chemical_formula_sum            'C63 H126 Fe7 N3 O33'
_chemical_formula_weight         1844.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.5829(8)
_cell_length_b                   15.5829(8)
_cell_length_c                   20.8930(10)
_cell_measurement_temperature    123(2)
_cell_volume                     4393.7(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'collect (nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack (Otwinowski & Minor'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.2060
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39976
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0979
_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)+(0.0551P)²+15.5883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                3937
_reflns_number_total             5148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602858f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      P31c
_cod_database_code               7203338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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 0.3333 0.6667 0.83803(10) 0.0216(6) Uani 1 3 d S . .
Fe2 Fe 0.22641(11) 0.77207(11) 0.93910(6) 0.0248(3) Uani 1 1 d . . .
Fe3 Fe 0.11430(11) 0.57300(10) 0.85430(6) 0.0236(3) Uani 1 1 d . . .
O1 O 0.2315(5) 0.6729(5) 0.8934(3) 0.0229(15) Uani 1 1 d . . .
O2 O 0.2106(4) 0.5946(5) 0.7846(3) 0.0261(16) Uani 1 1 d . . .
O3 O 0.1169(5) 0.4565(5) 0.8941(3) 0.0244(15) Uani 1 1 d . . .
O4 O -0.1744(7) 0.2908(7) 0.7225(4) 0.056(2) Uani 1 1 d . . .
H4 H -0.2141 0.2627 0.6921 0.067 Uiso 1 1 calc R . .
O5 O 0.0112(4) 0.5542(5) 0.9196(3) 0.0299(16) Uani 1 1 d . . .
O6 O 0.1047(5) 0.6667(5) 0.9931(3) 0.0315(16) Uani 1 1 d . . .
O7 O 0.0734(5) 0.6639(5) 0.8098(3) 0.0320(17) Uani 1 1 d . . .
O8 O 0.1290(5) 0.7859(5) 0.8822(3) 0.0320(18) Uani 1 1 d . . .
O9 O 0.2184(5) 0.8724(5) 0.9966(3) 0.0281(16) Uani 1 1 d . . .
O10 O 0.2795(6) 0.8706(6) 1.0920(3) 0.043(2) Uani 1 1 d . . .
O11 O 0.3104(5) 0.7602(5) 1.0141(3) 0.0279(16) Uani 1 1 d . . .
N1 N 0.0144(6) 0.4536(6) 0.7855(4) 0.0257(19) Uani 1 1 d . . .
C1 C 0.1763(8) 0.5279(8) 0.7334(5) 0.037(3) Uani 1 1 d . . .
H1A H 0.1876 0.4720 0.7425 0.045 Uiso 1 1 calc R . .
H1B H 0.2131 0.5614 0.6940 0.045 Uiso 1 1 calc R . .
C2 C 0.0682(8) 0.4898(7) 0.7236(4) 0.032(3) Uani 1 1 d . . .
H2A H 0.0581 0.5434 0.7065 0.038 Uiso 1 1 calc R . .
H2B H 0.0416 0.4350 0.6921 0.038 Uiso 1 1 calc R . .
C3 C 0.0118(8) 0.3624(7) 0.8077(4) 0.030(2) Uani 1 1 d . . .
H3A H 0.0643 0.3553 0.7859 0.036 Uiso 1 1 calc R . .
H3B H -0.0530 0.3040 0.7968 0.036 Uiso 1 1 calc R . .
C4 C 0.0276(8) 0.3670(7) 0.8796(4) 0.031(3) Uani 1 1 d . . .
H4A H -0.0290 0.3659 0.9019 0.037 Uiso 1 1 calc R . .
H4B H 0.0326 0.3091 0.8941 0.037 Uiso 1 1 calc R . .
C5 C -0.0873(8) 0.4426(8) 0.7832(5) 0.035(3) Uani 1 1 d . . .
H5A H -0.0794 0.5097 0.7850 0.043 Uiso 1 1 calc R . .
H5B H -0.1237 0.4068 0.8221 0.043 Uiso 1 1 calc R . .
C6 C -0.1509(9) 0.3895(9) 0.7258(5) 0.047(3) Uani 1 1 d . . .
H6A H -0.2129 0.3924 0.7279 0.057 Uiso 1 1 calc R . .
H6B H -0.1153 0.4241 0.6863 0.057 Uiso 1 1 calc R . .
C7 C 0.0763(7) 0.7388(8) 0.8324(5) 0.028(2) Uani 1 1 d . . .
C8 C 0.0136(9) 0.7780(8) 0.8050(5) 0.037(3) Uani 1 1 d . . .
C9 C -0.0098(17) 0.7466(13) 0.7364(7) 0.108(7) Uani 1 1 d . . .
H9A H 0.0511 0.7794 0.7110 0.161 Uiso 1 1 calc R . .
H9B H -0.0572 0.7653 0.7200 0.161 Uiso 1 1 calc R . .
H9C H -0.0388 0.6746 0.7333 0.161 Uiso 1 1 calc R . .
C10 C 0.0624(10) 0.8911(9) 0.8089(6) 0.052(3) Uani 1 1 d . . .
H10A H 0.0773 0.9122 0.8536 0.079 Uiso 1 1 calc R . .
H10B H 0.0171 0.9117 0.7915 0.079 Uiso 1 1 calc R . .
H10C H 0.1239 0.9217 0.7840 0.079 Uiso 1 1 calc R . .
C11 C -0.0822(9) 0.7324(11) 0.8464(8) 0.071(5) Uani 1 1 d . . .
H11A H -0.1179 0.6601 0.8417 0.107 Uiso 1 1 calc R . .
H11B H -0.1246 0.7585 0.8321 0.107 Uiso 1 1 calc R . .
H11C H -0.0645 0.7498 0.8914 0.107 Uiso 1 1 calc R . .
C12 C 0.0245(8) 0.5918(7) 0.9758(5) 0.027(2) Uani 1 1 d . . .
C13 C -0.0619(8) 0.5435(8) 1.0224(5) 0.034(3) Uani 1 1 d . . .
C14 C -0.0711(9) 0.4445(8) 1.0406(6) 0.051(3) Uani 1 1 d . . .
H14A H -0.0106 0.4563 1.0627 0.076 Uiso 1 1 calc R . .
H14B H -0.0803 0.4054 1.0018 0.076 Uiso 1 1 calc R . .
H14C H -0.1282 0.4083 1.0690 0.076 Uiso 1 1 calc R . .
C15 C -0.0426(9) 0.6058(8) 1.0810(5) 0.044(3) Uani 1 1 d . . .
H15A H 0.0170 0.6142 1.1025 0.066 Uiso 1 1 calc R . .
H15B H -0.0993 0.5731 1.1101 0.066 Uiso 1 1 calc R . .
H15C H -0.0328 0.6708 1.0687 0.066 Uiso 1 1 calc R . .
C16 C -0.1554(9) 0.5264(12) 0.9893(6) 0.066(4) Uani 1 1 d . . .
H16A H -0.2108 0.4968 1.0196 0.099 Uiso 1 1 calc R . .
H16B H -0.1696 0.4814 0.9530 0.099 Uiso 1 1 calc R . .
H16C H -0.1465 0.5897 0.9739 0.099 Uiso 1 1 calc R . .
C17 C 0.2352(7) 0.8986(8) 1.0533(5) 0.030(2) Uani 1 1 d . . .
C18 C 0.2034(8) 0.9728(9) 1.0750(5) 0.037(3) Uani 1 1 d . . .
C19 C 0.2436(11) 1.0578(9) 1.0291(8) 0.073(5) Uani 1 1 d . . .
H19A H 0.2243 1.1058 1.0430 0.109 Uiso 1 1 calc R . .
H19B H 0.2169 1.0334 0.9863 0.109 Uiso 1 1 calc R . .
H19C H 0.3160 1.0899 1.0280 0.109 Uiso 1 1 calc R . .
C20 C 0.0930(9) 0.9179(10) 1.0730(7) 0.058(4) Uani 1 1 d . . .
H20A H 0.0676 0.8558 1.0969 0.087 Uiso 1 1 calc R . .
H20B H 0.0707 0.9032 1.0284 0.087 Uiso 1 1 calc R . .
H20C H 0.0681 0.9585 1.0923 0.087 Uiso 1 1 calc R . .
C21 C 0.2376(12) 1.0099(14) 1.1428(7) 0.093(6) Uani 1 1 d . . .
H21A H 0.2135 1.0548 1.1554 0.139 Uiso 1 1 calc R . .
H21B H 0.3102 1.0454 1.1445 0.139 Uiso 1 1 calc R . .
H21C H 0.2112 0.9534 1.1723 0.139 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
_geom_angle_publ_flag
O1 Fe1 O1 90.0(3) . 3_565 ?
O1 Fe1 O1 90.0(3) . 2_665 ?
O1 Fe1 O1 90.0(3) 3_565 2_665 ?
O1 Fe1 O2 102.7(3) . 3_565 ?
O1 Fe1 O2 78.0(2) 3_565 3_565 ?
O1 Fe1 O2 162.4(3) 2_665 3_565 ?
O1 Fe1 O2 78.0(2) . . ?
O1 Fe1 O2 162.4(3) 3_565 . ?
O1 Fe1 O2 102.7(3) 2_665 . ?
O2 Fe1 O2 92.0(2) 3_565 . ?
O1 Fe1 O2 162.4(3) . 2_665 ?
O1 Fe1 O2 102.7(3) 3_565 2_665 ?
O1 Fe1 O2 78.0(2) 2_665 2_665 ?
O2 Fe1 O2 92.0(2) 3_565 2_665 ?
O2 Fe1 O2 92.0(2) . 2_665 ?
O1 Fe2 O3 95.3(3) . 3_565 ?
O1 Fe2 O8 97.7(3) . . ?
O3 Fe2 O8 90.9(3) 3_565 . ?
O1 Fe2 O9 174.5(3) . . ?
O3 Fe2 O9 88.8(3) 3_565 . ?
O8 Fe2 O9 85.8(2) . . ?
O1 Fe2 O11 91.3(3) . . ?
O3 Fe2 O11 96.3(3) 3_565 . ?
O8 Fe2 O11 168.0(3) . . ?
O9 Fe2 O11 84.7(3) . . ?
O1 Fe2 O6 91.3(3) . . ?
O3 Fe2 O6 173.4(3) 3_565 . ?
O8 Fe2 O6 88.1(3) . . ?
O9 Fe2 O6 84.6(3) . . ?
O11 Fe2 O6 83.7(3) . . ?
O1 Fe3 O2 80.9(3) . . ?
O1 Fe3 O5 101.5(3) . . ?
O2 Fe3 O5 175.4(3) . . ?
O1 Fe3 O3 96.7(3) . . ?
O2 Fe3 O3 95.8(3) . . ?
O5 Fe3 O3 87.9(3) . . ?
O1 Fe3 O7 97.7(3) . . ?
O2 Fe3 O7 91.1(3) . . ?
O5 Fe3 O7 84.7(3) . . ?
O3 Fe3 O7 164.8(3) . . ?
O1 Fe3 N1 160.1(3) . . ?
O2 Fe3 N1 79.9(3) . . ?
O5 Fe3 N1 98.1(3) . . ?
O3 Fe3 N1 80.5(3) . . ?
O7 Fe3 N1 87.5(3) . . ?
Fe2 O1 Fe3 118.8(3) . . ?
Fe2 O1 Fe1 134.7(3) . . ?
Fe3 O1 Fe1 100.0(3) . . ?
C1 O2 Fe3 117.2(6) . . ?
C1 O2 Fe1 138.2(6) . . ?
Fe3 O2 Fe1 96.6(3) . . ?
C4 O3 Fe2 121.1(6) . 2_665 ?
C4 O3 Fe3 110.1(5) . . ?
Fe2 O3 Fe3 128.4(3) 2_665 . ?
C12 O5 Fe3 128.2(6) . . ?
C12 O6 Fe2 131.0(6) . . ?
C7 O7 Fe3 127.0(6) . . ?
C7 O8 Fe2 134.9(6) . . ?
C17 O9 Fe2 137.6(7) . . ?
C3 N1 C2 112.1(8) . . ?
C3 N1 C5 112.3(8) . . ?
C2 N1 C5 112.0(8) . . ?
C3 N1 Fe3 105.8(5) . . ?
C2 N1 Fe3 102.5(5) . . ?
C5 N1 Fe3 111.6(6) . . ?
O2 C1 C2 109.6(8) . . ?
N1 C2 C1 109.9(8) . . ?
N1 C3 C4 109.8(7) . . ?
O3 C4 C3 108.1(8) . . ?
N1 C5 C6 116.9(9) . . ?
O4 C6 C5 112.5(9) . . ?
O7 C7 O8 123.5(9) . . ?
O7 C7 C8 121.0(10) . . ?
O8 C7 C8 115.5(9) . . ?
C7 C8 C9 109.5(10) . . ?
C7 C8 C10 113.5(10) . . ?
C9 C8 C10 108.9(11) . . ?
C7 C8 C11 105.9(9) . . ?
C9 C8 C11 111.1(13) . . ?
C10 C8 C11 107.9(10) . . ?
O6 C12 O5 122.9(8) . . ?
O6 C12 C13 119.8(9) . . ?
O5 C12 C13 117.3(9) . . ?
C15 C13 C16 110.7(10) . . ?
C15 C13 C12 111.2(9) . . ?
C16 C13 C12 109.4(9) . . ?
C15 C13 C14 109.8(9) . . ?
C16 C13 C14 110.0(10) . . ?
C12 C13 C14 105.8(9) . . ?
O9 C17 O10 123.8(10) . . ?
O9 C17 C18 115.9(9) . . ?
O10 C17 C18 120.3(9) . . ?
C20 C18 C19 110.0(11) . . ?
C20 C18 C21 109.2(11) . . ?
C19 C18 C21 110.4(12) . . ?
C20 C18 C17 105.9(9) . . ?
C19 C18 C17 109.1(9) . . ?
C21 C18 C17 112.2(10) . . ?
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 O1 2.004(6) . ?
Fe1 O1 2.004(6) 3_565 ?
Fe1 O1 2.004(6) 2_665 ?
Fe1 O2 2.005(6) 3_565 ?
Fe1 O2 2.005(6) . ?
Fe1 O2 2.005(6) 2_665 ?
Fe2 O1 1.852(6) . ?
Fe2 O3 1.984(6) 3_565 ?
Fe2 O8 2.022(7) . ?
Fe2 O9 2.025(6) . ?
Fe2 O11 2.108(6) . ?
Fe2 O6 2.110(7) . ?
Fe3 O1 1.893(6) . ?
Fe3 O2 1.995(6) . ?
Fe3 O5 2.014(6) . ?
Fe3 O3 2.015(6) . ?
Fe3 O7 2.045(7) . ?
Fe3 N1 2.248(8) . ?
O2 C1 1.398(12) . ?
O3 C4 1.426(12) . ?
O3 Fe2 1.984(6) 2_665 ?
O4 C6 1.393(14) . ?
O5 C12 1.283(11) . ?
O6 C12 1.262(12) . ?
O7 C7 1.239(12) . ?
O8 C7 1.302(12) . ?
O9 C17 1.237(11) . ?
O10 C17 1.274(12) . ?
N1 C3 1.476(12) . ?
N1 C2 1.490(12) . ?
N1 C5 1.508(13) . ?
C1 C2 1.493(15) . ?
C3 C4 1.520(12) . ?
C5 C6 1.511(15) . ?
C7 C8 1.500(14) . ?
C8 C9 1.501(17) . ?
C8 C10 1.533(16) . ?
C8 C11 1.556(17) . ?
C12 C13 1.521(14) . ?
C13 C15 1.496(15) . ?
C13 C16 1.510(16) . ?
C13 C14 1.524(15) . ?
C17 C18 1.537(15) . ?
C18 C20 1.491(15) . ?
C18 C19 1.495(17) . ?
C18 C21 1.523(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O10 0.84 2.42 2.843(11) 112.3 4_454
