Synthesis and catalytic properties of MIL-100(Fe), an iron(III) carboxylate with large pores.
Horcajada, Patricia; Surblé, Suzy; Serre, Christian; Hong, Do-Young; Seo, You-Kyong; Chang, Jong-San; Grenèche, Jean-Marc; Margiolaki, Irene; Férey, Gérard; Chemical communications (Cambridge, England)  (2007) 2820–2822; doi:10.1039/b704325b

data_7102029
_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_paper_doi               10.1039/b704325b
_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)
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_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
_cod_data_source_file            b704325b.txt
_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_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7102029