The adsorbate structure of ferrocene inside [Al(OH)(bdc)]x (MIL-53): a powder X-ray diffraction study
Meilikhov, Mikhail; Yusenko, Kirill; Fischer, Roland A.; Dalton Transactions  (2009) 600–; doi:10.1039/b820882b

data_7000343
_publ_section_title
;
 The adsorbate structure of ferrocene inside [Al(OH)(bdc)]x (MIL-53): a
 powder X-ray diffraction study
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              600
_journal_paper_doi               10.1039/b820882b
_journal_year                    2009
_chemical_formula_moiety         '4(C8 Al O5), C20 Fe2'
_chemical_formula_structural     0.5FeCp@Al(OH)(BDC)
_chemical_formula_sum            'C52 Al4 Fe2 O20'
_chemical_formula_weight         1164.14
_chemical_name_common            'included ferrocene in MIL-53(Al)'
_chemical_name_systematic        ' ?'
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.623(2)
_cell_length_b                   16.893(3)
_cell_length_c                   12.592(2)
_cell_measurement_temperature    293
_cell_volume                     1408.8(5)
_computing_cell_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_data_collection       'Bruker D8'
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_solution    'FOX http://objcryst.sourceforge.net'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Briker D8'
_diffrn_detector_type            'position sensitive'
_diffrn_measurement_device_type  'Briker D8'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   X-ray
_diffrn_source_type              'Cu K\a'
_exptl_absorpt_coefficient_mu    5.369
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             608
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.014
_pd_meas_2theta_range_max        59.864
_pd_meas_2theta_range_min        7.000
_pd_meas_number_of_points        3728
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.014
_pd_proc_2theta_range_max        59.864
_pd_proc_2theta_range_min        7
_pd_proc_ls_background_function  '16 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0220
_pd_proc_ls_prof_wR_expected     0.0206
_pd_proc_ls_prof_wR_factor       0.0307
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_number_parameters     45
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.0379
_refine_ls_shift/su_mean         0.0064
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0712
_cod_data_source_file            b820882b.txt
_cod_data_source_block           (FeCp@MIL53_Al)
_cod_database_code               7000343