MIL-100Fe-cif

########################################################################CambridgeCrystallographicDataCentre#CCDC########################################################################ThisCIFcontainsdatafromanoriginalsupplementarypublication#depositedwiththeCCDC,andmayincludechemical,crystal,#experimental,refinement,atomiccoordinates,#anisotropicdisplacementparametersandmoleculargeometrydata,#asrequiredbythejournaltowhichitwassubmitted.#ThisCIFisprovidedontheunderstandingthatitisusedforbona#fideresearchpurposesonly.Itmaycontaincopyrightmaterial#oftheCCDCorofthirdparties,andmaynotbecopiedorfurther#disseminatedinanyform,whethermachine-readableornot,#exceptforthepurposeofgeneratingroutinebackupcopies#onyourlocalcomputersystem.#ForfurtherinformationontheCCDC,datadepositionand#dataretrievalsee:#(Fe)_chemical_name_commonMIL100(Fe)#=============================================================================#5.CHEMICALDATA_chemical_name_systematic;?;_chemical_formula_analytical?_chemical_formula_iupac?_chemical_formula_moietyFe3OF(H2O)2[C6H3(CO2)3]2.12.5H2O_chemical_formula_structural?_chemical_formula_sum?_chemical_formula_weight878_chemical_compound_source?#formineralsand_chemical_melting_point?#naturalproductsloop__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_sourcefe11.769504.761107.357300.307203.5222015.353502.3045076.880501.0369026.370001.14000International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5o3.0485013.277102.286805.701101.546300.323900.8670032.908900.250808.010000.07940International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5c2.3100020.843901.0200010.207501.588600.568700.8650051.651200.215606.000000.02120International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5_symmetry_cell_settingCubic_symmetry_space_group_name_H-M'FD-3M'_symmetry_space_group_name_Hall'-F4vw2vw3'_cell_length_a73.34019_cell_length_b73.34019_cell_length_c73.34019_cell_angle_alpha90.00000_cell_angle_beta90.00000_cell_angle_gamma90.00000_cell_volume394480.96900_cell_formula_units_Z?_cell_measurement_temperature80K_cell_special_details;;#Thenextfourfieldsarenormallyonlyneededfortransmissionexperiments._exptl_absorpt_coefficient_mu?_exptl_absorpt_correction_T_max?_exptl_absorpt_correction_T_min?_exptl_absorpt_correction_type?_exptl_absorpt_process_details?#=============================================================================#7.EXPERIMENTALDATA_exptl_special_details;;_diffrn_ambient_temperature80K_diffrn_detector_area_resol_mean?#Notinversion2.0.1_diffrn_detector_typeSCINTILLATOR_diffrn_measurement_device_type?_diffrn_measurement_method?_diffrn_radiation_monochromator'DOUBLESI(111)'_diffrn_radiation_typeX-ray_diffrn_radiation_wavelength0.80098(5)_diffrn_source'synchrotronsourcefromundulatordevice'_diffrn_source_target?#Thefollowingitemsareusedtoidentifytheprogramsused._computing_data_collection?_computing_molecular_graphics?_computing_publication_material?_computing_structure_refinementFULLPROF_computing_structure_solution'fromcoordinatesofMIL-100(Cr)'_refine_ls_number_parameters229_refine_ls_number_reflns16941_refine_ls_number_restraints162#ItemsrelatedtoLSrefinement_refine_ls_R_I_factor12.9275#=============================================================================#8.REFINEMENTDATA_refine_special_details;;#=============================================================================#9.ATOMICCOORDINATESANDDISPLACEMENTPARAMETERS#Note:ifthedisplacementparameterswererefinedanisotropically#theUmatricesshouldbegivenasforsingle-crystalstudies._database_code_depnum_ccdc_archive'CCDC640536'_pd_block_diffractogram_id?#Theidusedfortheblockcontaining_pd_calibration_special_detailsSi_pd_char_colour?#useICDDcolourdescriptions_pd_char_particle_morphology?#Thefollowingitemisusedtoidentifytheequipmentusedtorecord#thepowderpatternwhenthediffractogramwasmeasuredatalaboratory#otherthantheauthors'homeinstitution,e.g.whenneutronorsynchrotron#radiationisused._pd_instr_location'ID31-ESRF'_pd_meas_2theta_range_inc0.003000_pd_meas_2theta_range_max57.96300_pd_meas_2theta_range_min0.91500#Thefollowingfouritemsgivedetailsofthemeasured(notprocessed)#powderpattern.Anglesareindegrees._pd_meas_number_of_points19017#Thefollowingthreefieldsdescribethepreparationofthespecimen.#ThecoolingrateisinK/min.Thepressureatwhichthesamplewas#preparedisinkPa.ThetemperatureofpreparationisinK._pd_prep_cool_rate360_pd_prep_pressure?_pd_prep_temperature?_pd_p