#------------------------------------------------------------------------------
#$Date: 2014-03-15 13:45:36 +0200 (Sat, 15 Mar 2014) $
#$Revision: 106525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/20/7102029.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_7102029
loop_
_publ_author_name
'Horcajada, Patricia'
'Surbl\'e, Suzy'
'Serre, Christian'
'Hong, Do-Young'
'Seo, You-Kyong'
'Chang, Jong-San'
'Gren\`eche, Jean-Marc'
'Margiolaki, Irene'
'F\'erey, G\'erard'
_publ_section_title
;
 Synthesis and catalytic properties of MIL-100(Fe), an iron(III)
 carboxylate with large pores.
;
_journal_issue                   27
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2820
_journal_page_last               2822
_journal_year                    2007
_chemical_formula_moiety         'Fe3 O F, (H2 O)2, [C9 H3 O6]2, 12.5(H2 O)'
_chemical_formula_structural     'Fe3 O F (H2 O)2 [C6 H3 (C O2)3]2 12.5(H2 O)'
_chemical_formula_sum            'C18 H35 F Fe3 O27.5'
_chemical_formula_weight         878
_chemical_name_common            MIL100(Fe)
_chemical_name_systematic        ' ?'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_length_a                   73.34019
_cell_length_b                   73.34019
_cell_length_c                   73.34019
_cell_measurement_temperature    80
_cell_volume                     394480.96900
_computing_structure_refinement  FULLPROF
_computing_structure_solution    'from coordinates of MIL-100(Cr)'
_diffrn_ambient_temperature      80
_diffrn_detector_type            SCINTILLATOR
_diffrn_radiation_monochromator  'DOUBLE SI(111)'
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.80098(5)
_diffrn_source                   'synchrotron source from undulator device'
_pd_instr_location               'ID31- ESRF'
_pd_meas_2theta_range_inc        0.003000
_pd_meas_2theta_range_max        57.96300
_pd_meas_2theta_range_min        0.91500
_pd_meas_number_of_points        19017
_pd_prep_cool_rate               360
_pd_proc_2theta_range_inc        0.003000
_pd_proc_2theta_range_max        57.9572
_pd_proc_2theta_range_min        0.9092
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  experimental
_pd_proc_ls_pref_orient_corr     'not applied'
_pd_proc_ls_profile_function     'pearson VII'
_pd_proc_ls_prof_R_factor        11.9946
_pd_proc_ls_prof_wR_expected     5.7313
_pd_proc_ls_prof_wR_factor       16.1415
_pd_proc_wavelength              0.801682
_pd_spec_mounting                'Borosilicate Capillaries'
_pd_spec_mount_mode              Transmission
_pd_spec_shape                   Cylinder
_refine_ls_number_parameters     229
_refine_ls_number_reflns         16941
_refine_ls_number_restraints     162
_refine_ls_R_I_factor            12.9275
_[local]_cod_data_source_file    b704325b.txt
_[local]_cod_data_source_block   MIL100(Fe)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '80K' was changed to '80' - the
value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '80K' was changed to
'80' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7102029
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe1 0.16042(17) 0.08958(17) 0.0572(2) 0.00000 1.00000 Uiso Fe
Fe2 0.37500 0.1552(2) 0.87500 0.00000 1.00000 Uiso Fe
Fe3 0.10905(16) 0.10905(16) 0.8642(2) 0.00000 1.00000 Uiso Fe
Fe4 0.06841(16) 0.18158(16) 0.9640(2) 0.00000 1.00000 Uiso Fe
Fe5 0.29760(19) 0.05702(18) 0.02406(17) 0.00000 1.00000 Uiso Fe
Fe6 0.07612(14) 0.25000 0.82612(14) 0.00000 1.00000 Uiso Fe
Fe7 0.98657(18) 0.16078(17) 0.86708(17) 0.00000 1.00000 Uiso Fe
O1 0.3300(11) 0.9200(11) 0.4200(11) 0.00000 1.00002 Uiso O
O2 0.37500 0.1284(4) 0.87500 0.00000 1.00000 Uiso O
O3 0.0504(3) 0.1996(3) 0.9564(12) 0.00000 1.00000 Uiso O
O4 0.0945(2) 0.25000 0.8445(2) 0.00000 1.00000 Uiso O
O5 0.2040(4) 0.0671(3) 0.0926(6) 0.00000 1.00000 Uiso O
O6 0.8845(4) 0.9130(6) 0.8160(5) 0.00000 1.00000 Uiso O
O7 0.0905(3) 0.9005(3) 0.8782(7) 0.00000 1.00000 Uiso O
O8 0.1503(6) 0.8782(4) 0.8506(5) 0.00000 1.00000 Uiso O
O9 0.1205(3) 0.9104(4) 0.8832(5) 0.00000 1.00000 Uiso O
O10 0.1936(3) 0.9836(5) 0.0793(7) 0.00000 1.00000 Uiso O
O11 0.0518(6) 0.9363(5) 0.8387(5) 0.00000 1.00000 Uiso O
O12 0.2199(6) 0.9720(5) 0.0729(7) 0.00000 1.00000 Uiso O
O13 0.2147(3) 0.9641(7) 0.0130(5) 0.00000 1.00000 Uiso O
O14 0.0715(5) 0.9768(5) 0.7942(6) 0.00000 1.00000 Uiso O
O15 0.0576(8) 0.9640(4) 0.8291(5) 0.00000 1.00000 Uiso O
O16 0.1575(3) 0.9936(7) 0.8063(6) 0.00000 1.00000 Uiso O
O17 0.1781(8) 0.9728(3) 0.8286(5) 0.00000 1.00000 Uiso O
O18 0.1317(4) 0.0068(5) 0.8132(4) 0.00000 1.00000 Uiso O
O19 0.1707(6) 0.9648(4) 0.8556(3) 0.00000 1.00000 Uiso O
O20 0.1377(3) 0.9764(6) 0.8700(6) 0.00000 1.00000 Uiso O
O21 0.1215(6) 0.9925(5) 0.8500(6) 0.00000 1.00000 Uiso O
O22 0.1503(5) 0.0997(5) 0.0335(4) 0.00000 1.00000 Uiso O
O23 0.37500 0.1823(4) 0.87500 0.00000 1.00000 Uiso O
O24 0.0940(3) 0.0940(3) 0.85000 0.00000 1.00000 Uiso O
O25 0.0856(3) 0.1644(3) 0.9766(5) 0.00000 1.00000 Uiso O
O26 0.3010(6) 0.0665(7) 0.9993(4) 0.00000 1.00000 Uiso O
O27 0.0572(3) 0.25000 0.8074(3) 0.00000 1.00000 Uiso O
O28 0.9755(5) 0.1637(5) 0.8911(3) 0.00000 1.00000 Uiso O
C1 0.2422(6) 0.0078(6) 0.9835(9) 0.00000 1.00000 Uiso C
C2 0.2604(4) 0.0133(5) 0.9896(4) 0.00000 1.00000 Uiso C
C3 0.2321(5) 0.9683(8) 0.0179(5) 0.00000 1.00000 Uiso C
C4 0.3528(10) 0.8972(10) 0.3286(11) 0.00000 1.00000 Uiso C
C5 0.3366(10) 0.9134(10) 0.3607(11) 0.00000 1.00000 Uiso C
C6 0.3285(8) 0.9215(8) 0.3764(7) 0.00000 1.00000 Uiso C
C8 0.1704(10) 0.9009(3) 0.8240(3) 0.00000 1.00000 Uiso C
C9 0.1733(9) 0.9156(3) 0.8103(2) 0.00000 1.00000 Uiso C
C11 0.1071(3) 0.1429(3) 0.8435(9) 0.00000 1.00000 Uiso C
C7 0.0927(4) 0.1573(4) 0.8352(12) 0.00000 1.00000 Uiso C
C10 0.0664(7) 0.1836(7) 0.8214(14) 0.00000 1.00000 Uiso C
C12 0.1741(12) 0.9603(2) 0.8398(4) 0.00000 1.00000 Uiso C
C14 0.2324(3) 0.0425(6) 0.0931(10) 0.00000 1.00000 Uiso C
C15 0.2195(4) 0.0041(5) 0.0847(11) 0.00000 1.00000 Uiso C
C18 0.19811(17) 0.05189(17) 0.0978(6) 0.00000 1.00000 Uiso C
C13 0.2129(2) 0.0371(2) 0.0930(11) 0.00000 1.00000 Uiso C
C16 0.2398(5) 0.0102(5) 0.0809(15) 0.00000 1.00000 Uiso C
C17 0.2106(2) 0.9854(5) 0.0789(12) 0.00000 1.00000 Uiso C
C20 0.0897(5) 0.9663(3) 0.8523(9) 0.00000 1.00000 Uiso C
C22 0.1116(7) 0.9467(4) 0.8720(8) 0.00000 1.00000 Uiso C
C19 0.0782(6) 0.9492(4) 0.8499(7) 0.00000 1.00000 Uiso C
C23 0.0991(4) 0.9309(3) 0.8683(8) 0.00000 1.00000 Uiso C
C24 0.0806(4) 0.9330(6) 0.8612(9) 0.00000 1.00000 Uiso C
C21 0.1082(4) 0.9633(4) 0.8612(9) 0.00000 1.00000 Uiso C
C25 0.1036(4) 0.9129(5) 0.8767(10) 0.00000 1.00000 Uiso C
C26 0.1230(6) 0.9783(6) 0.8608(9) 0.00000 1.00000 Uiso C
C27 0.0622(6) 0.9495(5) 0.8381(9) 0.00000 1.00000 Uiso C
C28 0.0253(11) 0.2247(11) 0.8582(5) 0.00000 1.00000 Uiso C
C30 0.1099(2) 0.9612(9) 0.7636(6) 0.00000 1.00000 Uiso C
C29 0.1306(2) 0.9608(7) 0.7643(8) 0.00000 1.00000 Uiso C
C31 0.0301(7) 0.2199(7) 0.8987(3) 0.00000 1.00000 Uiso C
C32 0.0331(11) 0.2169(11) 0.9195(4) 0.00000 1.00000 Uiso C
C33 0.1406(3) 0.9971(8) 0.8027(7) 0.00000 1.00000 Uiso C
Ow1 0.12500 0.12500 -0.0087(14) 0.00000 1.00000 Uiso O
Ow2 0.2775(8) 0.0798(10) 0.9725(8) 0.00000 1.00000 Uiso O
Ow3 0.1950(16) 0.87500 0.87500 0.00000 1.00000 Uiso O
Ow4 0.2388(7) 0.9692(7) 0.1154(8) 0.00000 1.00000 Uiso O
Ow5 0.9751(7) 0.1927(8) 0.9133(7) 0.00000 1.00000 Uiso O
Ow6 0.0578(10) 0.2815(7) 0.7815(7) 0.00000 1.00000 Uiso O
Ow8 0.0518(7) 0.0888(7) 0.8535(7) 0.00000 1.00000 Uiso O
Ow9 0.1947(8) 0.9755(7) 0.1332(7) 0.00000 1.00000 Uiso O
Ow10 0.1081(10) 0.9277(7) 0.9277(7) 0.00000 1.00000 Uiso O
Ow11 0.0754(7) 0.1049(7) 0.0287(7) 0.00000 1.00000 Uiso O
Ow12 0.3081(8) 0.0789(10) 0.9419(8) 0.00000 1.00000 Uiso O
Ow13 0.2250(8) 1.0250(8) 0.1706(10) 0.00000 1.00000 Uiso O
Ow14 0.0268(10) 0.9438(7) 0.9440(7) 0.00000 1.00000 Uiso O
Ow15 0.0668(8) 0.9603(7) 0.9068(7) 0.00000 1.00000 Uiso O
Ow16 0.1016(15) 0.1484(15) 0.782(2) 0.00000 0.50000 Uiso O
Ow17 0.1096(10) 1.0155(7) 0.7345(7) 0.00000 1.00000 Uiso O
Ow18 0.2399(7) 1.0101(7) 0.1450(10) 0.00000 1.00000 Uiso O
Ow19 0.1480(10) 1.0386(7) 0.7114(7) 0.00000 1.00000 Uiso O
Ow20 0.1185(7) 0.9860(7) 0.9298(7) 0.00000 1.00000 Uiso O
Ow21 0.3288(8) 0.0195(10) 0.9212(8) 0.00000 1.00000 Uiso O
Ow22 0.0388(9) 0.2475(7) 0.7475(7) 0.00000 1.00000 Uiso O
Ow23 0.2234(7) 0.9704(8) 0.8423(7) 0.00000 1.00000 Uiso O
Ow24 0.0918(15) 0.1582(15) 0.787(2) 0.00000 0.50000 Uiso O
Ow25 0.2964(8) 0.0454(12) 0.9536(8) 0.00000 1.00000 Uiso O
Ow26 0.1104(4) 0.1396(4) 0.9605(9) 0.00000 1.00000 Uiso O
Ow27 0.2703(8) 0.0196(7) 0.9327(7) 0.00000 1.00000 Uiso O
Ow28 0.1833(10) 1.0667(10) 0.1833(10) 0.00000 1.00000 Uiso O
Ow29 0.0540(7) 0.9460(7) 1.00000 0.00000 1.00000 Uiso O
Ow30 0.3121(7) -0.01997 0.9379(7) 0.00000 1.00000 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
26.37000 1.14000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
8.01000 0.07940
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
6.00000 0.02120
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
_journal_paper_doi 10.1039/b704325b